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  • Articles  (6,729)
  • Cambridge University Press  (4,226)
  • International Union of Crystallography (IUCr)
  • 1985-1989  (6,729)
  • 1980-1984
  • 1975-1979
  • 1987  (3,475)
  • 1985  (3,254)
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  • 1985-1989  (6,729)
  • 1980-1984
  • 1975-1979
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  • 1
    Electronic Resource
    Electronic Resource
    EAP volume 3 issue 2 Cover and Front matter (1987)
    Cambridge : Cambridge University Press
    Economics and philosophy 3 (1987), S. 1-2 
    Details
    ISSN: 0266-2671
    Source: Cambridge Journals Digital Archives
    Topics: Philosophy , Economics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S026626710000287X
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  • 2
    Electronic Resource
    Electronic Resource
    EAP volume 3 issue 2 Cover and Back matter (1987)
    Cambridge : Cambridge University Press
    Economics and philosophy 3 (1987), S. 1-10 
    Details
    ISSN: 0266-2671
    Source: Cambridge Journals Digital Archives
    Topics: Philosophy , Economics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266267100002881
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  • 3
    Electronic Resource
    Electronic Resource
    Final Reply to Professor Schweickart (1987)
    Cambridge : Cambridge University Press
    Economics and philosophy 3 (1987), S. 335-338 
    Details
    ISSN: 0266-2671
    Source: Cambridge Journals Digital Archives
    Topics: Philosophy , Economics
    Notes: Since Schweickart asserts that I have not addressed his main argument, let me consider briefly the four claims he advances at the beginning of his second reply.Regarding 1: To argue, as I have, that there would be a strong tendency for market socialism to degenerate into capitalism, it is necessary to spell out carefully what capitalism is. Following Marx, I defined capitalism as a system in which the workers do not control the means of production and the workers sell their labor power as a commodity. As G.A. Cohen has pointed out (Cohen, 1978, pp. 219–23), this definition can be given a rechtsfrei characterization in terms of effective powers over means of production and labor power. Actual legal arrangements are not the issue. In my original paper, I never said that the workers would sell the means of production. Thus 1 is irrelevant. The real questions are: (a) Who effectively controls the means of production? (b) Who effectively gets the profits? If the answer to both of these questions is, “Not the workers,” it follows that the workers are effectively proletarians and the system is a form of capitalism.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266267100002972
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  • 4
    Electronic Resource
    Electronic Resource
    Rationality: A Third Dimension (1987)
    Cambridge : Cambridge University Press
    Economics and philosophy 3 (1987), S. 49-66 
    Details
    ISSN: 0266-2671
    Source: Cambridge Journals Digital Archives
    Topics: Philosophy , Economics
    Notes: I want in this paper to do two things. First, I want to respond to some studies that argue that people are often not rational: that people regularly and systematically depart from rationality. The conclusion itself does not worry me. I pressed for the same in a recent book (Schick, 1984). But the arguments seem to me wrong, and wrong in an interesting way. There may be something to be learned from seeing how and why they fail.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S026626710000273X
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  • 5
    Electronic Resource
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    Rights and Social Choice: Is There a Paretian Libertarian Paradox? (1987)
    Cambridge : Cambridge University Press
    Economics and philosophy 3 (1987), S. 1-22 
    Details
    ISSN: 0266-2671
    Source: Cambridge Journals Digital Archives
    Topics: Philosophy , Economics
    Notes: In 1970 Amartya Sen exposed an apparent antinomy that has come to be known as the Paradox of the Paretian Libertarian (Sen, 1970b, pp. 152–57). Sen introduced his paradox by establishing a simple but startling theorem. Roughly put, what he proved was that if a mechanism for selecting social choice functions satisfies two standard adequacy conditions, there are possible situations in which it will violate either the very weak libertarian precept that every individual has at least some rights or the seemingly innocuous Paretian principle that an option should be judged unacceptable if there is an available alternative that everyone prefers to it. Many economists and philosophers have proposed solutions to Sen's problem, but there is no general consensus on what solution (if any) is correct. In the present paper I argue that Sen's original theorem fails to establish the existence of any conflict between libertarianism and Paretianism. Furthermore, I contend that Sen has misinterpreted certain other theorems which he has used to defend the existence of a paradoxical conflict between these two doctrines. In general, I try to show that whenever Sen posits a Paretian-libertarian conflict to explain an apparently troubling result in social choice theory, the difficulty can be better dealt with either by claiming that the theorem in question imposes overly strong background constraints on the form of social choice functions or by claiming that it relies on an unacceptable construal of individual rights.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266267100002716
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  • 6
    Electronic Resource
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    A Note on the Empirical Adequacy of the Expressive Theory of Voting Behavior (1987)
    Cambridge : Cambridge University Press
    Economics and philosophy 3 (1987), S. 127-130 
    Details
    ISSN: 0266-2671
    Source: Cambridge Journals Digital Archives
    Topics: Philosophy , Economics
    Notes: In their article, Geoffrey Brennan and Loren Lomasky (1985, p. 199) present an alternative to market theories of voting behavior. Contrary to market theories which view the voter as acting to maximize the expected self-interest, the alternative view sees voting as fundamentally an act of self-expression: “Voting, like speech, is an expressive activity providing an outlet for one's moral sentiments. We suggest that it is the expressive return to a vote that frequently determines the behavior of individuals in large-number electorates.”
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266267100002777
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  • 7
    Electronic Resource
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    Shall I Compare Thee to a Minkowski-Ricardo-Leontief-Metzler Matrix of the Mosak-Hicks Type?: Or, Rhetoric, Mathematics, and the Nature of Neoclassical Economic Theory (1987)
    Cambridge : Cambridge University Press
    Economics and philosophy 3 (1987), S. 67-95 
    Details
    ISSN: 0266-2671
    Source: Cambridge Journals Digital Archives
    Topics: Philosophy , Economics
    Notes: Is rhetoric just a new and trendy way to épater les bourgeois? Unfortunately, I think that the newfound interest of some economists in rhetoric, and particularly Donald McCloskey in his new book and subsequent responses to critics (McCloskey, 1985a, 1985b), gives that impression. After economists have worked so hard for the past five decades to learn their sums, differential calculus, real analysis, and topology, it is a fair bet that one could easily hector them about their woeful ignorance of the conjugation of Latin verbs or Aristotle's Six Elements of Tragedy. Moreover, it has certainly become an academic cliché that economists write as gracefully and felicitously as a hundred monkeys chained to broken typewriters. The fact that economists still trot out Keynes's prose in their defense is itself an index of the inarticulate desperation of an inarticulate profession.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266267100002741
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  • 8
    Electronic Resource
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    Rosenberg's “Lakatosian Consolations for Economists”: Comment (1987)
    Cambridge : Cambridge University Press
    Economics and philosophy 3 (1987), S. 139-142 
    Details
    ISSN: 0266-2671
    Source: Cambridge Journals Digital Archives
    Topics: Philosophy , Economics
    Notes: Rosenberg (1986) argues that economists have embraced the methodology of scientific research programs, and the writings of Imre Lakatos (1978), at the same time that philosophers have been abandoning that approach. According to Rosenberg, the methodology of scientific research programs (MSRP) appears to allow some work in economics, which is neither tested nor testable, to be “scientific” nonetheless. That is, MSRP justifies some current practices which look hard to justify on strict falsificationist, or dogmatic positivist, grounds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266267100002790
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  • 9
    Electronic Resource
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    The Logic of Electoral Preference: Response to Saraydar and Hudelson (1987)
    Cambridge : Cambridge University Press
    Economics and philosophy 3 (1987), S. 131-138 
    Details
    ISSN: 0266-2671
    Source: Cambridge Journals Digital Archives
    Topics: Philosophy , Economics
    Notes: How may we best understand the motivational structure that stands behind individuals' acts of voting? In “The Impartial Spectator Goes to Washington” we suggested that expressive concerns swamp narrowly consequential motivations, in contradistinction to normal market transactions in which the priority is reversed. A striking consequence of this fact is that individuals will be led to vote for outcomes that they would reject were they in a position to act decisively. In this regard we found the moral psychology Adam Smith develops in The Theory of Moral Sentiments (TMS) (and, to a lesser extent, in The Wealth of Nations) remarkably fecund in suggesting alternatives to what we call the standard theory of electoral behavior.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266267100002789
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  • 10
    Electronic Resource
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    Karl Popper and Economic Methodology: A New Look (1985)
    Cambridge : Cambridge University Press
    Economics and philosophy 1 (1985), S. 83-99 
    Details
    ISSN: 0266-2671
    Source: Cambridge Journals Digital Archives
    Topics: Philosophy , Economics
    Notes: Discussions of Karl Popper's falsificationist philosophy of science appear regularly in the recent literature on economic methodology. In this literature, there seem to be two fundamental points of agreement about Popper. First, most economists take Popper's falsificationist method of bold conjecture and severe test to be the correct characterization of scientific conduct in the physical sciences. Second, most economists admit that economic theory fails miserably when judged by these same falsificationist standards. As Latsis (1976, p. 8) states, “the development of economic analysis would look a dismal affair through falsificationist spectacles.”
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266267100001905
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  • 11
    Electronic Resource
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    The Impossibility of a Complete Methodological Individualist: Reduction When Knowledge Is Imperfect (1985)
    Cambridge : Cambridge University Press
    Economics and philosophy 1 (1985), S. 101-108 
    Details
    ISSN: 0266-2671
    Source: Cambridge Journals Digital Archives
    Topics: Philosophy , Economics
    Notes: F. A. Hayek is uniquely responsible for his fellow economists grasping the importance of the decentralization of knowledge: as Hayek shows in his pathbreaking “The Use of Knowledge in Society,” knowledge nowhere exists as a coherent whole and to pretend otherwise is a most serious error. Hayek also shares responsibility for the popularity of a strong form of the methodological individualist research program which asserts that since collectives as such have no impact on the choices of individuals, investigators ought to purge any reliance on collectives from our analysis.
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    URL: http://dx.doi.org/10.1017/S0266267100001917
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  • 12
    Electronic Resource
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    Editors' Note (1985)
    Cambridge : Cambridge University Press
    Economics and philosophy 1 (1985), S. 127-127 
    Details
    ISSN: 0266-2671
    Source: Cambridge Journals Digital Archives
    Topics: Philosophy , Economics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266267100001942
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  • 13
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    An Eigenvalue Problem – Solution (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 467-469 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266466600010549
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  • 14
    Electronic Resource
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    ECT volume 3 issue 2 Front matter (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 1-1 
    Details
    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266466600010264
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  • 15
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    Full Information Estimations of a System of Simultaneous Equations with Error Component Structure (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 223-246 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
    Notes: In this paper we develop full information methods for estimating the parameters of a system of simultaneous equations with error component structure and establish relationships between the various structural estimators.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266466600010318
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  • 16
    Electronic Resource
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    Preliminary-Test Estimation of the Error Variance in Linear Regression (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 299-304 
    Details
    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
    Notes: We derive exact finite-sample expressions for the biases and risks of several common pretest estimators of the scale parameter in the linear regression model. These estimators are associated with least squares, maximum likelihood and minimum mean squared error component estimators. Of these three criteria, the last is found to be superior (in terms of risk under quadratic loss) when pretesting in typical situations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266466600010355
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  • 17
    Electronic Resource
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    ECT volume 3 issue 1 Back matter (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 1-1 
    Details
    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266466600004102
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  • 18
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    Global and Partial Non-Nested Hypotheses and Asymptotic Local Power (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 69-97 
    Details
    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
    Notes: This paper addresses two related issues in the literature of non-nested hypotheses testing. Firstly, by means of a measure of “closeness” of probability density functions, it shows how any two hypotheses can be placed into the nested and the non-nested categories with the latter category being subdivided further into “globally” and “partially” non-nested hypotheses. Secondly, by emphasizing the distinction between a “local null” and a “local alternative,” the paper shows that only in the case of partially non-nested hypotheses is it possible to specify local alternatives. In this case the paper derives the asymptotic distribution of the Cox test statistic under local alternatives and shows that it is distributed as a normal variate with a mean which is directly related to the measure of “closeness” of the alternative to the null hypothesis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266466600004138
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  • 19
    Electronic Resource
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    Simple Versus Multiple Regression Coefficient (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 159-159 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266466600004199
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  • 20
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    Consistency of OLS (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 159-160 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266466600010586
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  • 21
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    The Exact Bias of Wald's Estimation (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 162-162 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266466600010616
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  • 22
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    Implications of Aggregation with Common Factors (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 208-222 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
    Notes: Many observed macrovariables are simple aggregates over a large number of microunits. It is pointed out that the generating process of the macrovariables is largely determined by the common factors in the generating mechanisms of the microvariables, even though these factors may be very unimportant at the microlevel. It follows that macrorelationships are simpler than the complete microrelationships, but that empirical investigations of microrelationships may not catch those components, containing common factors, which will determine the macrorelationship. It is also shown that an aggregate expectation or forecast is simply the common factor component of the individual agents expectations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0266466600010306
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  • 23
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    Approximating the Approximate Slopes of LR, W, and LM Test Statistics (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 247-271 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
    Notes: A Taylor series approach is used to derive approximations to the approximate slope of LR, W, and LM test statistics. These can be useful when the approximate slopes themselves are complicated. The results are applied to the test of linear coefficient restrictions in the linear model with a nonscalar covariance matrix. They can be used to find cases where the Wald test may badly over-reject in this model. The results shed some new light on the over-rejection that has been noted in the special cases of AR(1) disturbances and the SURE model.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S026646660001032X
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  • 24
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    Finite Sample Properties of Several Predictors From an Autoregressive Model (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 359-370 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
    Notes: We compare the distributional properties of the four predictors commonly used in practice. They are based on the maximum likelihood, two types of the least squared, and the Yule-Walker estimators. The asymptotic expansions of the distribution, bias, and mean-squared error for the four predictors are derived up to O(T−1), where T is the sample size. Examining the formulas of the asymptotic expansions, we find that except for the Yule-Walker type predictor, the other three predictors have the same distributional properties up to O(T−1).
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    URL: http://dx.doi.org/10.1017/S0266466600010446
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  • 25
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    Maximum Likelihood Estimation of Barten's Demand Equations with a General, Symmetric or Diagonal Matrix of Specific Substitution Effects (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 461-463 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
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    URL: http://dx.doi.org/10.1017/S0266466600010483
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  • 26
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    Contrast in Inferences Based on Sampling Distributions and Posterior Distributions–Solution (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 464-466 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
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    URL: http://dx.doi.org/10.1017/S0266466600010513
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  • 27
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    Call for Papers (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 471-471 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
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    URL: http://dx.doi.org/10.1017/S0266466600010562
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  • 28
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    Editorial (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 169-169 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
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    URL: http://dx.doi.org/10.1017/S0266466600010276
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  • 29
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    A Remark on Magdalinos's k-Class Instrumental Variable Estimator (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 297-298 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
    Notes: In this paper we identify a restriction on the finite-sample application of Magdalinos's asymptotic expansions for the t statistic based on the k-class instrumental variable estimator.
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    URL: http://dx.doi.org/10.1017/S0266466600010343
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  • 30
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    Asymptotic Properties of One-Step Estimator Obtained from an Optimal Step Size (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 305-306 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
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    URL: http://dx.doi.org/10.1017/S0266466600010379
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  • 31
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    A Misspecified Model (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 306-306 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
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    URL: http://dx.doi.org/10.1017/S0266466600010380
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  • 32
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    Classes of Similar Regions and Their Power Properties for Some Econometric Testing Problems (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 1-44 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
    Notes: In an hypothesis testing problem involving nuisance parameters for which boundedly complete sufficient statistics exist under the null hypothesis, the class of all similar regions for the problem is characterized by the conditional distribution of the data given these sufficient statistics. If there exists a one-to-one transformation y → (t, u) of the data, y, to the sufficient statistic, t, and a second vector of statistics, u, that is independent of t under the null hypothesis, then the statistic u itself characterizes the class of similar regions. This paper applies this idea to five testing problems of interest in econometrics. In each case we obtain the density of the relevant statistic under the null hypothesis, when it is free of nuisance parameters, and under the alternative. Using the density under the alternative, we discuss the power properties of the class of similar tests for each problem. Other applications are also suggested.
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    URL: http://dx.doi.org/10.1017/S0266466600004114
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  • 33
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    An Exact Discrete Analog to a Closed Linear First-Order Continuous-Time System with Mixed Sample (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 143-149 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
    Notes: This article deals with the derivation of the exact discrete model that corresponds to a closed linear first-order continuous-time system with mixed stock and flow data. This exact discrete model is (under appropriate additional conditions) a stationary autoregressive moving average time series model and may allow one to obtain asymptotically efficient estimators of the parameters describing the continuous-time system.
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    URL: http://dx.doi.org/10.1017/S0266466600004163
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  • 34
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    Unobservable Variable Model Estimation (1987)
    New York : Cambridge University Press
    Econometric theory 3 (1987), S. 160-161 
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    ISSN: 0266-4666
    Source: Cambridge Journals Digital Archives
    Topics: Economics
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    URL: http://dx.doi.org/10.1017/S0266466600010604
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  • 35
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    Structure of crystalline polymers edited by I. H. Hall (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 53-54 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Dry etching for microelectronics edited by R. A. Powell (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 54-54 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    Molecular beam epitaxy of III-V compounds: a comprehensive bibliography, 1958-1983 edited by K. Ploog (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 54-54 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Relationship between counting modes, absolute noise term and the errors of structure functions in the interpretation of small-angle X-ray scattering data (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 55-60 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The requirements imposed on the magnitude of the noise in a scattering curve in order to minimize the corresponding error in the structure functions are estimated for a given value of the time T in which the scattering curve is recorded. Typical small-angle X-ray scattering (SAXS) curves have been used to check how these conditions are fulfilled when different counting modes are applied for the measurement. It is shown that fixed-time counting is the most practical technique and produces error bands in the structure functions with magnitudes close to the smallest values attainable in SAXS investigations.
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    Incoherent scattering corrections for forward scattering of neutrons by aqueous buffers. Temperature dependence and influence of absorbing salts (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 61-64 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Following the procedure suggested by May, Ibel & Haas [J. Appl. Cryst. (1982), 15, 15–19] for the correlation of transmission data with the level of neutrons scattered incoherently into the full solid angle 4π measurements have been made of the transmission and incoherent scattering intensities of aqueous buffers of different H2O/D2O ratios at temperatures between 280 and 343 K. That it is possible to extend the proposed calibration procedure to absorbing-ions-containing buffers is also shown.
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    The inverse contrast variation in small-angle neutron scattering: a sensitive technique for the evaluation of lipid phase diagrams (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 65-70 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Small-angle neutron scattering experiments have been performed with aqueous dispersions of binary lipid mixtures. One component was protonated, the other was partly deuterated. By varying the mole fraction of the deuterated species the mean scattering-length density of the lipid lamellas and hence the contrast between liposomes and the solvent was changed. It is shown that this inverse contrast variation has the advantage of (i) a simpler data analysis, (ii) an increased resolution of homogeneous and heterogenous lipid distributions and (iii) a considerably increased sensitivity for the evaluation of phase diagrams in segregated lipid mixtures. Phase boundaries can now be determined to an accuracy of better than 1 mol%.
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    Borrmann effect for alignment of a four-circle diffractometer (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 71-74 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A very simple method is described to align accurately any full four-circle diffractometer with respect to the incident beam. This method relies on anomalous transmission measurements. It has been found that the centroids of the Ge 220 anomalous transmission intensity distributions measured at the four main positions of the χ circle, that is 0, 90, 180, and 270°, not only provide an accurate determination of the reference angles for ω and φ, but also provide an accurate method to align the χ circle with respect to the direction of the incident beam. This procedure promises to be even more helpful for diffractometers installed at synchrotron radiation laboratories than for in-house installations.
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    ABSORB: An absorption correction program for crystals enclosed in capillaries with trapped mother liquor (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 75-79 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A computer program to calculate the contributions of crystal, capillary and a simple model of mother liquor to the overall absorption of X-rays has been written. It is based on the Gaussian quadrature method of integration; the crystal is described by the polyhedral faces bounding it, the capillary by its diameter, thickness and orientation with respect to the diffractometer axes and the mother liquor by the crystal faces that trap it between crystal and inner capillary wall. The program is written in Fortran for a VAX 11/780 computer and incorporates tables of mass absorption coefficients for silver, molybdenum and copper radiations for easy calculation of linear absorption coefficients.
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    Semiquantitative X-ray diffraction method for phase analysis using additions of a foreign component (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 80-84 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A method is described for semiquantitative X-ray diffraction phase analysis, which involves the addition to the investigated multicomponent system of known large (about 80–95%) amounts of a crystalline substance originally not contained in the system. This results in a decrease of the diffraction line intensities of the components to be measured to small but detectable values. The weight fraction of a component is related to the added fraction of the doping substance and to the fraction of that component remaining in the doped sample. The method is very simple and yields the weight fractions of the major components in the system with a typical error of a few percent. The weight fractions of the minor components cannot be determined with fair accuracy in this way. The method is appropriate in cases where only a small amount of the investigated system is available. Optimum conditions to attain maximum accuracy of the method are discussed.
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    The use of an array processor for the simulation of X-ray topographs (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 85-92 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The use of a varying-step algorithm now allows the simulation of traverse topographs and of section topographs taking into account the real width of the incident beam. However, computation time remains a critical factor in practical use. With an array processor it is possible to decrease the computation time significantly. It is shown that pictures of good quality may be obtained in a reasonable time using local facilities. The influence of various parameters on the accuracy of the simulations is discussed. It is demonstrated that local machines can be more useful, in crystallography, than giant computers often difficult to reach through the network of communications.
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    In situ alignment procedure for X-ray topography (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 106-109 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A simple method for in situ alignment of samples in a double-crystal X-ray topography system is described. This method permits a specific crystallographic axis to be made coincident with the sample rotation axis used to set the Bragg angle. Surface reflections from approximately orthogonal crystallographic planes are required and tables of such planes suitable for alignment of cubic crystals are given. This procedure allows rapid setup for the other accessible surface reflection or transmission topographs.
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    Detectability of two overlapping Pearson VII peaks in simulated X-ray diffraction patterns (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 114-119 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: This article presents mathematical methods for calculating the shoulder limit and detection limit for two merging Pearson VII functions. Results are given for the particular case of the modified Lorentzian (n = 2). The modified Marquardt algorithm of the data reduction program used by the authors is briefly discussed. Synthetic diffraction patterns are used to determine a practical detection limit for this program that compares favourably with the theoretical detection limit.
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    Large-angle convergent-beam electron diffraction; a simple technique for the study of modulated structures with application to V2D (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 110-113 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: With a highly convergent electron beam entering a small crystal area, the Bragg condition may be fulfilled simultaneously for many diffraction orders along a reciprocal-lattice direction, and reflections with (sin θ)/λ 〉 2 Å−1 are accessible. Considerations based on the dynamical theory of electron diffraction suggest that for Bragg reflections with (sin θ)/λ 〉 1 Å−1, 100 keV electrons can be treated quasi-kinematically when the crystal thickness is less than 1000 Å, and this is supported by experiments. This simple approach has been used to determine the D-induced static displacement modulation δ of V along the a axis (monoclinic indexing) in the β phase of V2D. From visual inspection of the Bragg intensities for large diffraction orders, up to (sin θ)/λ = 2.35 Å−1, it is concluded that δ = 0.070 (5) Å.
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    A two-crystal X-ray interferometer from different pieces of silicon material (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 120-122 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: It is shown that an X-ray interferometer consisting of two crystals cut from different pieces of silicon material can be successfully operated. The dependence of the visibility of the interference pattern on different thicknesses of beam splitter and analyzer is investigated.
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    Experimental and computer simulation study of the variation with depth of the X-ray section topograph images of a dislocation (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 93-105 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A systematic study of the variations of the contrast of a dislocation in silicon on section topographs with the depth of the line was performed both experimentally and with computer simulations. Mo Kα1 radiation and 33{\bar 3} and {\bar 3}{\bar 3}3 symmetric reflections were used. The crystal thickness was 440 μm so that the value of μt was 0.64. The influence of the orientation of the dislocation was studied for values of the angle between the line and its Burgers vector ranging between 60 and 90° in the glide plane. It was observed that when the dislocation lies close to the entrance surface, whatever its orientation, its image is centred around the trace of the plane of incidence passing through the intersection of the dislocation with the direct beam while when the dislocation lies close to the exit surface its image is centred around the projection of the dislocation on the section pattern. The variation of the orientation of the image for intermediate depths of the dislocation is interpreted by means of the geometrical construction of the dynamical image. The values of the orientation of the image calculated according to this simple model are in good agreement with those measured on both experimental and simulated topographs. The same geometrical model enables the difference in the relative positions of the direct and dynamic images of stereo pairs to be explained. A new feature was observed in the simulated images and several of the experimental ones, namely a concentration of intensity along the projection of the dislocation in the reflected direction. Slit width was taken into account in the simulations for a better fit with experimental topographs but not polarization, which was taken to be normal to the plane of incidence. Because of the small value of the crystal thickness and of μt, the variation of the contrast with the Burgers vector is very small, making its determination very difficult.
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    Electro-optical and magneto-optical properties of liquid crystals by L. M. Blinov (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 130-130 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    Computer program for the evaluation of radial distribution functions in Rayleigh scattering of Mössbauer radiation experiments (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 122-125 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The Rayleigh scattering of Mössbauer radiation has recently been applied to the study of disordered macromolecular systems. A general program has been developed for the analysis of the scattering intensities obtained with this technique. The methodology, which follows the line of the X-ray analysis of disordered systems, has been improved and it can provide information on the static and dynamic structures from the Fourier transform of the total and elastic scattering intensities. A flow-chart of the whole program with its main features and the organization of input-output are also described.
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    Computer simulation of convergent-beam electron diffraction patterns from bicrystals (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 126-130 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A computer program for simulating convergent-beam electron diffraction patterns from single crystals and bicrystals is described. The program is based on the dynamical theory of electron diffraction, and the intensity of a convergent-beam disc is constructed from the individual intensities of a number of plane waves incident on the specimen. For the bicrystal case, this program allows the influence of parameters such as the location of the boundary plane and a rigid translation at the boundary to be investigated. These effects are discussed for a horizontal (111) twin boundary in silicon.
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    Multiple scattering in neutron polarization analysis experiments (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 131-134 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A simple analytic method to correct the experimentally observed spin-flip and non-spin-flip scattering cross sections in neutron polarization analysis experiments for the effects of multiple scattering is presented. From known parameters of the constituent elements of a specimen and from the measured experimental cross sections the single scattering cross sections can readily be determined. This is particularly useful in situations where the scattering is isotropic or exhibits only slight angular dependence.
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    An experimental test of a double-crystal monochromator for thermal neutrons based on two bend silicon crystals (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 135-140 
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    Notes: Reflecting properties of a double-crystal (DC) monochromator consisting of two elastically bent perfect silicon crystals in the parallel non-dispersive (1, −1) setting were experimentally treated. Using an unconventional fully asymmetric geometry, the effective mosaicity may be significantly enhanced up to the value of about 10−2 rad. Test experiments were performed on the 111 and 400 reflections for wavelengths of 0.2 nm and 0.157 nm, respectively. The experimental results obtained are found to be in good agreement with the theoretical predictions published in a previous paper [Mikula, Kulda, Vrána & Chalupa (1984). J. Appl. Cryst. 17, 189–195].
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    Neutron powder diffraction studies of two uranium–0.75 wt% titanium alloys (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 141-144 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Crystallographic properties of depleted uranium alloys (0.75 wt% Ti) with two different heat treatments were studied by neutron powder diffraction methods. The crystal structures are essentially the same as that of pure α-uranium metal, but with somewhat different unit-cell dimensions. The super-saturated Ti impurity in the quenched sample is primarily substitutional. Diffraction lines of the quenched uranium alloy showed a clear strain broadening. The r.m.s. strain obtained from the broadening was 0.0019.
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    High-pressure single-crystal neutron diffraction (to 20 kbar) using a pulsed source: preliminary investigation of Tl3PSe4 (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 145-149 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A new technique is described for performing high-pressure single-crystal neutron diffraction [up to 20 kbar (2 GPa) at room temperature], using a BeCu pressure cell, an area detector and the Los Alamos National Laboratory pulsed neutron source. Success of this method depends on the increase in information available with a multi-wavelength pulse neutron source, a novel orientation of a cylindrically symmetric pressure cell with its axis coincident with the neutron beam and a specific crystal orientation within the pressure cell. Bragg scattering from the pressure cell is avoided and background for a given 2θ is constant. For a crystal of orthorhombic or higher symmetry oriented with the incident beam passing midway between the major lattice vectors, it will be possible to refine a complete three-dimensional structure with data collected from only one pressure loading. Preliminary investigations of Tl3PSe4 lattice parameters (space group Pcmn) at 15(1)kbar yielded linear compressibilities (× 1000 in kbar−1) of Ka = 1.05(8), Kb = 1.50(10), Kc = 1.20(8). The anisotropic compressibility is explained by examination of the ambient-pressure room-temperature structure.
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    X-ray powder diffractometric procedure for lattice parameter determination for long-chain molecules (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 150-155 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: An X-ray powder diffractometric procedure has been developed to determine the lattice parameters of long-chain hydrocarbons and mixtures thereof. Useful information was limited to low diffraction angles owing to the large size of the unit cell. Intensities were measured in the reflection mode for thick samples with low absorption. Centroids of the diffraction profiles were corrected for axial beam divergence, sample flatness, displacement and transparency and goniometer scale zero position. An internal Si standard was mixed with the sample to determine the displacement of the sample surface from the goniometer axis. The values of a, b and c for the orthorhombic structures n-tricosane (n-C23H48) are 4.965(3), 7.462(4) and 62.12(2) Å and for n-pentacosane (n-C25H52) are 4.964(3), 7.450(4) and 67.21(2) Å. The values agree well with earlier single-crystal studies except for c for which a larger value is reported in the earlier work, probably due to sample impurity.
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    Lattice paramters of solid solutions of long-chain n-alkanes (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 156-158 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Crystal lattice parameters of mixtures of the normal alkanes n-C23H48 and n-C25H52 have been determined by X-ray powder diffractometry. The c-axis length increases nearly monotonically with increasing C25H52 content, a and b are larger for the mixtures than for the pure substances with maximum values at 15% n-C25H52. The small but significant increases in a of 0.6% and b of 0.9% have not been previously reported.
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    An interactive program for crystal orientation and martensitic transformation investigations: COATI (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 159-164 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: An interactive program for comparison of experimental with theoretical martensitic transformation data and for orientation determination from Laue and zero-layer reciprocal-lattice photographs is described. The program can generate orthographic, gnomonic, Laue and zero-layer reciprocal-lattice projections of lattice vectors, circles and latitude-longitude nets. A utility for habit-plane calculation from surface trace data and its diagrammatical representation is provided. Drawings before and after transformation can be superimposed. Output from program MRTNST [Ledbetter & Wayman (1971). Mater. Sci. Eng. 7, 151–157] (altered to handle triclinic lattices) can be read directly by COATI, which also facilitates the graphical method of martensitic calculations. A lucid command language allows easy manipulation of previously complex procedures.
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    A group refinement procedure in protein crystallography using Fourier transforms (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 165-169 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A rigid-body refinement method and program for crystallography of macromolecules is described. Orientational and translational parameters are refined by fitting the molecular Fourier transforms to the observed structure-factor amplitudes. The range of convergence of the method has been tested on four examples with known crystal structure: PTI, chymotrypsinogen and two forms of α1 anti-trypsin. It was successfully applied in the structure solution of two unknown crystal structures: a third form of α1 anti-trypsin and C-phycocyanin.
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    A time-resolved neutron powder diffraction investigation of the hydration of CaSO4.1/2D2O and of the dehydration of CaSO4.2D2O (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 170-172 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A chemical reaction, the hydration of CaSO4.½D2O, was followed in real time in an on-line neutron diffraction experiment at different temperatures. The results of the reactions are presented as diagrams showing the evolution of the intensities of CaSO4.2D2O in real time. The hydration passes through the formation of a gel interphase. The dehydration of CaSO4.2D2O was followed in the same way at temperatures up to 420 K.
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    Peak shape variation in fixed-wavelength neutron powder diffraction and its effect on structural parameters obtained by Rietveld analysis (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 173-180 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Analyses of high-resolution neutron powder diffraction data, using both the Pearson VII and pseudo-Voigt peak shape functions, have revealed a range of peak shapes from essentially Gaussian to Lorentzian and beyond. Moreover, the refinements show that the Lorentzian character of the peaks in each pattern increases with increasing diffraction angle. Both kinds of shape change are associated with varying relative contributions to the peak profiles of the instrumental resolution, isotropic crystallite strain and crystallite size effects. Rietveld analysis of powder data with the standard Gaussian form when the peaks have significant Lorentzian character has little effect on atomic positional parameters, but it leads to an overestimation of the thermal vibration coefficients and higher least-squares residuals.
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    Determination of anomalous scattering factors for zinc and silver in Al–Zn–Ag alloys (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 181-183 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The anomalous scattering factors of zinc and silver in samples of Al-rich Al–Zn–Ag have been measured near their K-absorption edges. EXAFS spectra obtained from the Stanford Synchrotron Radiation Laboratory were converted to the imaginary part of the atomic scattering factor f′′ using the optical theorem. With a knowledge of f′′(E), f′, the real part of the atomic scattering factor, was determined from the Kramers–Kronig dispersion relation.
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    A micro-computer program to detect higher lattice symmetry (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 183-184 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: From a given initial unit cell the program generates new lattices that are distributed among crystal systems by a purely metrical criterion and sorted according to an empirical figure of merit. For each solution the output contains the new cell parameters along with the corresponding transformation matrix to be applied to the initial unit cell.
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    Crystallographers (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 188-189 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    New Commercial Products Section (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 190-190 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    Treatment of intermolecular contacts in the restrained refinement program of Hendrickson & Konnert (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 185-188 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The restrained reciprocal-space least-squares refinement program of Hendrickson & Konnert [Computing in Crystallography, edited by R. Diamond, S. Ramaseshan & K. Venkatesan, pp. 13.01–13.25. (1980). Bangalore: Indian Academy of Sciences] has been modified to include non-bonded and/or hydrogen-bonded contacts between molecules related by symmetry operations and/or unit-cell translations. The modified program has been tested on an inhibited form of aspartate aminotransferase, which is an α2 dimeric enzyme with a crystallographic twofold axis relating the subunits. A number of heretofore unseen close contacts between atoms of separate subunits were located and correctly dealt with by the modified program.
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    Guidelines for Computer Program Abstracts (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 189-190 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Deformation of ceramic materials II (Materials Science Research 18) edited by R. E. Tressler and R. C. Bradt (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 190-190 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Calculation of intensity distribution in the case of oblique texture electron diffraction (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 191-196 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A new method is described to determine accurately the intensities of reflexions in the case of oblique texture electron diffraction. The method is based on a comparison between experimental values of intensities and those calculated with a formalism that takes into account the orientation function of the particles. It allows the problems that arise from frequent overlapping of reflexions to be surmounted. A concrete example of the application of this method is given the structure refinement of a mica with muscovite–phengite composition.
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    Electron optical study of rutile (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 197-204 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Convergent-beam electron diffraction has been used to confirm the accepted space group of rutile (TiO2) and to study in detail the dependence of the intensity of the space-group-forbidden reflections on crystal thickness and orientation. The observations are shown to be in detailed agreement with computer-simulated patterns calculated using the standard structural parameters. The diffraction results provide a basis for understanding the high-resolution electron-microscope images of rutile crystals oriented close to the [001] zone in which the effects of the space-group-forbidden reflections are important. It is concluded that satisfactory agreement exists between experimental and calculated images provided that allowance is made for uncertainty in the orientation of the crystal.
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    LASIP: a liquid and amorphous structure investigation package (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 214-218 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A new integrated device for the structural study of liquid or amorphous compounds is described. The X-ray scattering pattern produced by the sample is quickly recorded by a micro-computer-controlled goniometer with position-sensitive detection. Interactive software allows both experimental data processing and simulation from structural models.
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    Particle size distribution from small-angle X-ray scattering data (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 205-213 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: An improved transform technique has been developed [Gerber (1983). Thesis, Wilhelm-Pieck-University Rostock, German Democratic Republic] for calculating the particle size distribution N(R) for spherical particles with radii R from small-angle X-ray scattering data. This method permits N(R) to be calculated from analytical expressions that were derived for point collimation and for infinitely long slit collimation. A special procedure has been introduced in order to reduce termination errors. The technique described and those developed by Schmidt [Brill, Weil & Schmidt (1968). J. Colloid Interface Sci. 27, 479–492], Vonk [J. Appl. Cryst. (1976), 9, 433–440] and Glatter [J. Appl. Cryst. (1980), 13, 7–11] were used for calculating particle size distributions from theoretical scattering curves and from an experimental scattering curve of suspended SiO2 particles (Ludox). The results obtained by the different techniques were compared, and reasonable results are given by all methods employed. The accuracy of the size distributions calculated by the improved method is somewhat higher than that obtained by Schmidt's transform technique. With Glatter's procedure, the deviations from the exact distributions are comparable to those from this improved transform technique, but the use of Glatter's program requires a large computer, whereas the new method has the advantage of being suitable for a small computer. Vonk's program also requires a large computer, and the deviations obtained are larger than those produced by other methods. The experimental scattering curve of the Ludox sample was also evaluated by assuming a log-normal distribution for the particles. The parameters μ and σ of this function were determined from a set of small-angle X-ray scattering structural parameters. The resulting log-normal distribution is significantly different from the size distribution calculated by our method.
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    The structural chirality and optical activity of α-LiIO3 (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 237-240 
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    Notes: It is shown by anomalous X-ray scattering that the absolute configuration of LiIO3, originally determined by Li Yin-yuan, Fan Hai-fu & Chia Shou-chuan [Sci. Sin. (1973), 16, 130–135], is incorrect, in accordance with the prediction of Glazer & Stadnicka [(1985). Submitted to J. Appl. Cryst.]. Measurements of the optical rotatory dispersion are also reported.
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    Parameterizations of scattering intensities and values of the angularities and of the interphase surfaces for three-component amorphous samples (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 219-229 
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    Notes: Different functional parameterizations of the radiation intensity scattered by an N-component amorphous sample are considered. Each parameterization is such that (i) it depends only on the areas and on the angularities of the samples' interphase surfaces, (ii) it fulfils all the known physical constraints and (iii) it yields a rather simple algebraic expression both for the correlation function and for the scattered intensity. The parameterizations have been used for analysing the scattering data relevant to some three-component catalysts. Provided the volume fraction of the metal is not very small, the best fit yields satisfactory results only for some of the considered parameterizations. In this way, the determination of both the areas and the angularities of catalysts appears possible.
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    A comparison of the merits of isotopic substitution in neutron small-angle scattering and anomalous X-ray scattering for the evaluation of partial structure functions in a ternary alloy (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 230-236 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Solute partitioning during decomposition of a ternary alloy may be evaluated through the inversion of a system of linear equations, obtained by performing at least three independent small-angle scattering experiments. The merits of neutron scattering (with isotopic contrast) and of anomalous X-ray scattering (near the absorption edges) are compared. It appears that neutron scattering, although having good contrast, is not suited to these studies since slight structural differences between the three samples may lead to erroneous results. On the other hand, the use of the same sample in anomalous scattering avoids this problem, but with the drawback of a more ill-conditioned system. Nevertheless, the possibility of performing more than three anomalous experiments may improve the results and a new analysis of data is proposed.
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    Some geometrical problems related to the rotation camera. I. X-ray diffraction pattern generation (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 253-257 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: An algorithm for a safe generation of the table of expected reflections in the Arndt–Wonnacott rotation camera is given. It relies upon classic quadratic matrix algebra. Some mathematical theorems are recalled. This algorithm is part of a series of programs developed at Orsay for the treatment of rotation-camera photographs.
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    Lissage d'un profil de raie de diffraction pour analyse de Fourier (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 248-252 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The fast Fourier transform algorithm commonly used for line profile analysis requires a list of values of the diffracted intensity with constant sinθ step; raw data are usually obtained at constant 2θ step; to interpolate between the measured values an analytic expression of the profile function is very useful. Statistical estimation is used to fit an analytic function to data; the only assumption made is the continuity of this function and no critical initialization is needed. Three different expressions are used: a Fourier sum for the peak and two polynomials of a suitable variable for the tails; the algorithm provides continuity for the function and its first derivative. Simulated examples using a Lorentzian and a Gaussian function are given and several criteria of goodness of fit are examined. The program runs on a PDP 11/03 Digital computer with only 45 kbytes available memory.
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    The model resolution function – a technique for estimating the quality of approximation of particles by models in small-angle X-ray or neutron scattering (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 241-247 
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    Notes: Although the quality of a structure model obtained from small-angle X-ray or neutron scattering curves for polymers can be determined qualitatively by comparing the isotropic scattering curve calculated for the model with the experimental scattering data for a solution of polymer molecules, other methods are needed for a more precise evaluation. A model resolution function has been defined to permit quantitative comparisons. With this function, the quality of the approximation can be assessed, and the structure resolution can be determined. An overinterpretation of scattering curves by use of complex but uniform-density models can thus be avoided. Furthermore, the value of the Porod volume calculated from the scattering data has been found to depend strongly on the interval in which the scattering data are recorded or selected for evaluation. The calculations with the atomic model curves showed that it is impossible to compute physically meaningful values of the hydration of the molecules from the Porod volume and the dry volume by use of extrapolated scattering curves with an insufficient resolution. The theory of the model resolution function and the interpretation of the Porod volume have been verified and tested with experimental scattering curves from solutions of RNA molecules.
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    XTAL: a program system for crystallographic calculations (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 263-263 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    STRUPLO84, a Fortran plot program for crystal structure illustrations in polyhedral representation (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 258-262 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: STRUPL084 is a Fortran plot program for drawing crystal structures in polyhedral or skeletal representation. All data are read in free format by standard Fortran routines. Atomic positions are also accepted in formats compatible with the input for the programs SHELX and ORFLS. The structure can be rotated by three rotation angles applied to the orthogonal axes. Instead of giving the rotation angles a view direction can be specified. The output includes a list of direct and orthogonal coordinates and tables with interatomic distances and angles. Atoms that were found to form coordination polyhedra are listed separately. The program is `user friendly' inasmuch as an acceptable plot can be achieved with minimum input by making use of the default options. Atoms not belonging to any polyhedra can be drawn as circles with specified radii.
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    Crystallographers (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 264-264 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    GENEV, GENSIN, GENTAN: phase determination within the XTAL system (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 263-264 
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    Industrial crystallization edited by Grootscholten Jancic P. A. M. (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 264-265 
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    Industrial crystallization 84 edited by S. J. Jancic and E. J. de Jong (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 265-265 
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    Current topics in materials sceince. Vol. 10 edited by E. Kaldis (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 265-266 
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    X-ray diffraction by cathodically charged austenitic stainless steel (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 267-271 
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    Notes: The diffraction pattern of cathodically charged austenite consists of broad diffraction bands, often composed of more than one maximum and located close to the position of the regular diffraction peak of the f.c.c. austenitic lattice. The source of these bands was attributed to a nonuniform spatial distribution of hydrogen within the thin surface layer of the material. Calculated diffraction profiles are in good qualitative agreement with the observed profiles. Measurements of the shift of the centroid of the diffraction band were used to estimate the effective diffusion coefficient of hydrogen in austenite.
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    Parallel-beam geometry for single-crystal diffraction (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 272-274 
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    Notes: Reflection from a perfect crystal is used to produce a parallel beam of Kα1 radiation. The losses due to large distances, which are needed for elimination of the Kα2 component, are compensated by a totally reflecting guide tube. The measured flux of Kα1 from a Cu-target X-ray tube at 40 kV and 40 mA was 5 × 105 counts s−1 on an area of 0.5 mm2, when an Si(220) monochromator and a glass guide tube were used. It is estimated that 1 × 107 counts s−1 are available with a Ge(111) monochromator and a gold-plated guide tube. The angular resolution is about 0.1 mrad.
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    Growth defects in quartz druses, 〈a〉 pseudo-basal dislocations (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 275-278 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Growth defects were studied by X-ray topography in a succession of plates cut parallel to the basal planes of two quartz crystals from an Italian druse (Rocca dei Cristalli, Val Malenco, Italy). Growth bands, dislocations and precipitates are the dominant defects. Defect configurations, Burgers vectors and orientations of line defects were found to be similar in both crystals. Distinctive growth marks characterize the growth history of the druse: in particular, characterization was made of unreported dislocations with 〈a〉 Burgers vectors, whose line orientations deviate from the basal plane by an angle of about 10°. These dislocations, referred to here as pseudo-basal dislocations (p.b.d.), were found to be perpendicular to the x {51{\bar 6}1} faces.
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    Synchrotron X-radiation protein crystallography: CEA film absorption factor as a function of wavelength 0.3≤λ≤2Å (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 296-300 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The film absorption factors for CEA Reflex 25 X-ray film have been estimated by three different methods as a function of wavelength in the range 0.3 ≤ λ ≤ 2 Å. This wavelength range encompasses many absorption edges of interest in X-ray crystallography to optimize anomalous dispersion, those wavelengths used to reduce protein crystal absorption (λ ≤ 1 Å), and the spectral range utilized for protein crystal Laue diffraction at synchrotron radiation sources. The value of the film factor at a given λ is important to many protein structural projects.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010354
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  • 91
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    Odd-order O.D.F. expansion coefficient determination. Case of diffraction strain measurements on cubic materials under macrostress loading (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 279-295 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Diffraction intensity pole figures are often used for the determination of orientation distribution function (o.d.f.) expansion coefficients. The intensity can be seen as a convolution of the o.d.f. times unity with respect to one rotation angle (about the direction of measurement). The `normal' polycrystalline diffraction experiment only yields the even-order o.d.f. coefficients. The experiment itself imposes a centre of inversion even upon non-centrosymmetric crystals. Crystals may exhibit a centre of inversion themselves. The hkl and {\bar h}{\bar k}{\bar l}contributions to the intensity are indistinguishable then owing to the centre of inversion. As a consequence, the odd-order coefficients cannot be determined. The mean value of a general physical property determined by means of diffraction can be taken as a convolution of the o.d.f. times the single-crystal value of the physical property with respect to the rotation angle mentioned before. The dependency of the physical property on the rotation angle leads to more information being extracted from the o.d.f. in the property's mean-value pole figure. Then, all o.d.f. coefficients may be present in the mean value, i.e. the measurement. Consequently, diffraction-line-shift strain pole figures exhibit even- and odd-order o.d.f. coefficients, present or induced centres of inversion notwithstanding. If the dependency of the single-crystal strain on the rotation angle is known no model of elastic polycrystal coupling is needed. However, this does not occur in practice. The present state of the art does not allow the Kröner model to be used for textured materials. In this paper the Reuss model is used. If the (applied) macrostresses are known, the o.d.f. coefficients can be obtained from the formulae presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010342
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  • 92
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    Calculation of diffraction line profiles in the case of a major size effect: application to boehmite AlOOH (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 301-307 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A method allowing the calculation of the diffraction line profiles of a powder, whose crystallites are convex polyhedrons, is described. The decomposition of the crystallite volume into elementary prisms distinguishes three cases. The analytical expression of the results allows their derivation in the case of a linear size distribution. With instrumental broadening causes taken into account, an application of this method is given in restoring the whole X-ray diffraction pattern of samples of finely divided powders of boehmite, AlOOH.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010366
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  • 93
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    Error analysis of a smeared SAXS curve of polystyrene in benzene (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 308-315 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An error analysis is performed for a slit-length-smeared SAXS curve of polystyrene in benzene. The desmearing and further calculations are done by indirect Fourier transformation. Four different functions are considered. The results are compared and the different error propagation properties of the chosen functions are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010378
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  • 94
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    Programmed crystal growth on a diffractometer with focused heat radiation (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 316-319 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: To improve the growing of single crystals for structural analysis, especially those of low-melting-point materials, a new technique and the appropriate apparatus have been developed. The heat radiation of a halogen lamp of adjustable intensity is focused by a parabolic mirror on the sample capillary, which is mounted on a diffractometer and cooled by a gas stream at a controlled temperature. The focus can be moved along the length of the capillary in any direction, for horizontal or vertical miniature zone melting or Bridgman techniques. The heat source and the movable mirror are controlled by a microprocessor, which allows systematic and software-supported search and reproduction of suitable experimental growing conditions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S002188988501038X
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  • 95
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    Analysis of diffuse scattering in neutron powder diagrams. Application to glassy carbon (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 320-325 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: From the quantitative analysis of the diffuse scattered intensity in powder diagrams valuable information about the disorder in crystals may be obtained. According to the dimensionality of this disorder (0D, 1D, 2D or 3D corresponding to diffuse peaks, streaks, planes or volume in reciprocal space) a characteristic modulation of the background is observed, which is described by specific functions. These are derived by averaging the appropriate cross sections over all crystallite orientations in the powder and folding with the resolution function of the instrument. If proper account is taken of all proportionality factors different components of the background can be put on one relative scale. The results are applied to two samples of glassy carbon differing in their degree of disorder. The neutron powder patterns contain contributions from 0D (00l peaks due to the stacking of graphitic layers), 1D (hkζ(streaks caused by the random orientation of these layers) and 3D (incoherent scattering, averaged thermal diffuse scattering, multiple scattering). From the fit to the observed data various parameters of the disorder like domain sizes, strains, interlayer distances, amount of incorporated hydrogen, pore sizes etc. are determined. It is shown that the omission of resolution corrections leads to false parameters.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010391
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  • 96
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    Neutron interferometry: antiphasing effects caused by geometrical aberrations (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 326-333 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Intensity profiles of exit beams of a triple-Laue-case neutron interferometer have been measured photographically and compared with profiles calculated from the dynamical theory of perfect-crystal neutron diffraction. In order to avoid smear by an extended source a narrow incident beam only 0.2 mm wide was used. The spreading in the Borrmann triangles of the component crystals S, M, A of the interferometer was taken into account by a spherical wave calculation. The particular aim was to trace the influence of geometrical aberrations of the wafer thicknesses and deviations from so-called ideal geometries on the profile shapes and the phase homogeneity of the interferometer. It could be shown that previously observed `plait'- or `chessboard'-like patterns occurring in exit beams of neutron interferometers can be fully explained by the action of spherical wave interference disturbed by imperfections of the geometry. The agreement found between theory and experiment is very good. From the results, experimentally confirmed geometrical tolerances for the manufacture of neutron interferometers can be deduced.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010408
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  • 97
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    Alignment of double-crystal diffractometers (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 334-338 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A rapid method is described for aligning a double-crystal diffractometer based on the design of Hart (Characterization of Crystal Growth Defects by X-ray Methods, edited by Tanner & Bowen, pp. 483–485. Plenum Press, London, 1980). The theoretical intensity profiles are derived for variations in crystal tilt and rotation, and a method is described that uses these profiles to align any double-crystal diffractometer in a systematic way, suitable for computer automation. The alignment requirements for simple mismatch measurements are also given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S002188988501041X
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  • 98
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    The crystal structure and the equation of state of thorium nitride for pressures up to 47 GPa (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 339-341 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Experimental high-pressure X-ray diffraction studies have been performed on ThN powder for pressures up to 47 GPa using synchrotron radiation and a diamond anvil cell. The bulk modulus B0 and its pressure derivative B′0 have been determined: B0 = 175(15) GPa and B'0 = 4.0(4). No structural phase transition has been found in contrast to UN studied previously.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010421
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  • 99
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    The observation of resonant neutron diffraction (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 359-361 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The phenomenon of resonant neutron diffraction as proposed by Brugger [(1983). Unpublished] has been observed at a neutron energy of 6.67 eV using a single-crystal of uranium dioxide on the Harwell linac pulsed neutron source. It is believed to be the first positive experimental observation of such an effect.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889885010457
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  • 100
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    Strategy for data collection from protein crystals using a multiwire counter area detector diffractometer (1985)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 18 (1985), S. 342-350 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A strategy for data collection using a diffractometer equipped with a multiwire proportional counter is described. Data are collected using an electronic rotation method similar to an earlier developed `still' method. Data are collected as a set of three to 12 or more `runs'. A data collection `run' consists of a consecutive series of hundreds of electronic rotation pictures with ω advanced by a specific amount (from 0.07 to 0.20°, depending on the mosaicity of the crystal) during each picture. Every picture in a run is taken at the same: χ and φ setting angles and exposure time. Information on how to extract the intensity data from these electronic rotation pictures is given elsewhere. Here, the only concern is how to choose a set of ω, χ and φ angles for defining a set of runs in order to get a complete set of data in a minimum time. First the diffraction geometry is discussed, then the strategy is outlined; finally, some examples are given to illustrate how the strategy is used in some typical protein data collection problems.
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    URL: http://dx.doi.org/10.1107/S0021889885010433
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