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  • Articles  (121,306)
  • Springer  (82,902)
  • American Institute of Physics  (20,244)
  • Oxford University Press  (10,957)
  • Cell Press  (5,714)
  • International Union of Crystallography (IUCr)
  • 2010-2014
  • 2005-2009  (65,849)
  • 1975-1979  (55,457)
  • 1945-1949
  • 2005  (65,849)
  • 1978  (55,457)
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  • 2010-2014
  • 2005-2009  (65,849)
  • 1975-1979  (55,457)
  • 1945-1949
Year
Journal
  • 1
    Publication Date: 2020-11-23
    Description: Abstract: The simultaneous solution of the Planck equation (involving the widely used “dual-band” technique) using two shortwave infrared (SWIR) bands allows for an estimate of the fractional area of the hottest part of an active lava flow (fh), and the background temperature of the cooler crust (Tc). The use of a high spectral and spatial resolution imaging spectrometer with a wide dynamic range of 15 bits (DAIS 7915) in the wavelength range from 0.501 to 12.67 µm resulted in the identification of crustal temperature and fractional areas for an intra-crater hot spot at Mount Etna, Italy. This study indicates the existence of a relationship between these Tc and fh extracted from DAIS and Landsat TM data. When the dual band equation system is performed on a lava flow, a logarithmic distribution is obtained from a plot of the fractional area of the hottest temperature versus the temperature of the cooler crust. An entirely different distribution is obtained over active degassing vents, where increases in Tc occur without any increase in fh. This result indicates that we can use scatter plots of Tc vs. fh to discriminate between different types of volcanic activity, in this case between degassing vents and lava flows, using satellite thermal data.
    Description: Published
    Description: 641–651
    Description: 4V. Processi pre-eruttivi
    Description: JCR Journal
    Description: open
    Keywords: Mount Etna ; remote-sensing ; lava-flow ; degassing vent ; 04. Solid Earth::04.08. Volcanology::04.08.01. Gases
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 2
    Publication Date: 2021-03-01
    Description: On September 6, 2002, aML =5.6 earthquake, occurring some tens of kilometres offshore from the Northern Sicilian coast (Southern Tyrrhenian Sea), slightly damaged the city of Palermo and surroundings (degree 6 in the European Macroseismic Scale 1998). The macroseismic investigation of the shock and a detailed study of effects of the main earthquakes which affected Palermo in the past have been performed in order to evaluate the seismic response of the city. Moreover, the comparison of the recent event, which is instrumentally constrained, with historical earthquakes allows us to infer new insights on the seismogenic sources of the area, that seem located offshore in the Tyrrhenian sea. In the last 500 years, Palermo has never been completely destroyed but has suffered effects estimated between intensities 6 and 8 EMS-98 many times (1693, 1726, 1751, 1823, 1940, 1968, 2002). The damage scenarios of the analysed events have shown that damage distribution is strongly conditioned by soil response in the different parts of the city and by a high building vulnerability, mainly in the historical centre and in the south-eastern zone of the modern city. As a matter of fact, Palermo has always suffered greater effects than those reported for other nearby localities. The hazard assessment obtained using observed site intensities has shown that the probability of occurrence for intensity 8 (the strongest intensity observed in Palermo) exceeds 99% for 550 years, while the estimated mean return period is 152 ± 40 years. These results, in connection with building vulnerability due to the urban expansion before the introduction of seismic code, suggest that the city is exposed to a relatively high seismic risk.
    Description: Published
    Description: 525-543
    Description: partially_open
    Keywords: intensity ; damage ; earthquakes ; Italy ; macroseismics ; Palermo ; seismic hazard ; vulnerability ; 04. Solid Earth::04.06. Seismology::04.06.11. Seismic risk
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 3
    Publication Date: 2017-04-03
    Description: We compare the results obtained from the modelling of EDM, GPS, levelling and tilt data measured in the first part of the 19911993 eruption at Etna to the InSAR data acquired during the second part. The geodetic changes are very marked in the first half of the eruption and constrain a deflation source located at a few kilometers of depth ( 3 km b.s.l.), in agreement with other independent geophysical evidence. SAR data, available during the second part of the eruption, were analysed for different time intervals in the second part of the eruption. The interpretation of SAR interferograms reveals a large-scale but less marked deflation of the volcano that could be caused by a deeper source. This second source is in accord with a second deeper anomaly revealed by recent seismic investigations. The combination of geodetic data modelling and SAR images suggests a complex plumbing system composed at least of two possible storage regions located at different depths.
    Description: Published
    Description: 1345-1357
    Description: partially_open
    Keywords: Geodesy ; SAR Interferometry ; ground deformation ; Mt. Etna volcano ; 04. Solid Earth::04.03. Geodesy::04.03.06. Measurements and monitoring ; 04. Solid Earth::04.03. Geodesy::04.03.07. Satellite geodesy ; 04. Solid Earth::04.03. Geodesy::04.03.09. Instruments and techniques
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  • 4
    Publication Date: 2017-04-04
    Description: Analysis of the historical records of Etnas eruptive activity for the past three centuries shows that, after the large 1669 eruption, a period of about 60 years of low-level activity followed. Starting from 1727, explosive activity (strombolian, lava fountaining and subplinian) at the summit crater increased exponentially to the present day. Since 1763, the frequency of flank eruptions also increased and this value remained high until 1960; afterward it further increased sharply. In fact, the number of summit and flank eruptions between 1961 and 2003 was four times greater than that of the pre-1960 period. This long-term trend of escalating activity rules out a pattern of cyclic behaviour of the volcano. We propose instead that the 16702003 period most likely characterises a single eruptive cycle which began after the large 1669 eruption and which is still continuing. On the basis of the eruptive style, two distinct types of flank eruptions are recognised: Class A and Class B. Class A eruptions are mostly effusive with associated weak strombolian activity; Class B eruptions are characterised by effusive activity accompanied by intense, long-lasting, strombolian and lava fountaining activity that produces copious tephra fallouts, as during the 2001 and 20022003 eruptions. Over the past three centuries, seven Class B eruptions have taken place with vents located mainly on the south-eastern flank, indicating that this sector of the volcano is a preferential zone for the intrusion of volatile-rich magma rising from the deeper region of the Etna plumbing system.
    Description: Published
    Description: 732-742
    Description: partially_open
    Keywords: Etna ; Historical record ; Summit activity ; Flank eruptions ; Eruptive behaviour ; 05. General::05.02. Data dissemination::05.02.03. Volcanic eruptions
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 5
    Publication Date: 2017-04-04
    Description: The Monte Nuovo eruption is the most recent event that occurred at Phlegrean Fields (Italy) and lasted from 29 September to 6 October 1538. It was characterized by 2 days of quasi-sustained phreatomagmatic activity generating pumice-bearing pyroclastic density currents and forming a 130-m-high tuff cone (Lower Member deposits). The activity resumed after a pause of 2 days with two discrete Vulcanian explosions that emplaced radially distributed, scoria-bearing pyroclastic flows (Upper Member deposits). The juvenile products of Lower and Upper Members are, respectively, phenocryst-poor, light-coloured pumice and dark scoria fragments with K-phonolitic bulk compositions, identical in terms of both major and trace elements. Groundmass is formed by variable proportions of K-feldspar and glass, along with minor sodalite and Fe-Ti oxide present in the most crystallized samples. Investigations of groundmass compositions and textures were performed to assess the mechanisms of magma ascent, degassing and fragmentation along the conduit and implications for the eruptive dynamics. In pumice of the Lower Member groundmass crystal content increases from 13 to 28 vol% from the base to the top of the sequence. Products of the Upper Member consist of clasts with a groundmass crystal content between 30 and 40 vol% and of totally crystallized fragments. Crystal size distributions of groundmass feldspars shift from a single population at the base of the Lower Member to a double population in the remaining part of the sequence. The average size of both populations regularly increases from the Lower to the Upper Member. Crystal number density increases by two orders of magnitude from the Lower to the Upper Member, suggesting that nucleation dominated during the second phase of the eruption. The overall morphological, compositional and textural data suggest that the juvenile components of the Monte Nuovo eruption are likely to record variations of the magma properties within the conduit. The different textures of pumice clasts from the Lower Member possibly reflect horizontal gradients of the physical properties (P, T) of the ascending magma column, while scoriae from the second phase are thought to result from the disruption of a slowly rising plug crystallizing in response to degassing. In particular, crystal size distribution data point to syn-eruptive degassing-induced crystallization as responsible for the transition in eruptive style from the first to the second phase of the eruption. This mechanism not only has been proved to profoundly affect the dynamics of dome-forming calc-alkaline eruptions, but may also have a strong influence in driving the eruption dynamics of alkaline magmas of intermediate to evolved compositions.
    Description: Published
    Description: 601-621
    Description: reserved
    Keywords: Phlegrean Fields ; Vulcanian explosion ; Degassing ; Groundmass crystallization ; Eruption dynamics ; 04. Solid Earth::04.08. Volcanology::04.08.01. Gases ; 04. Solid Earth::04.08. Volcanology::04.08.02. Experimental volcanism ; 05. General::05.02. Data dissemination::05.02.03. Volcanic eruptions
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  • 6
    Publication Date: 2017-04-04
    Description: In this work we present seismological and ground deformation evidence for the phase preparing the July 18 to August 9, 2001 flank eruption at Etna. The analysis performed, through data from the permanent seismic and ground deformation networks, highlighted a strong relationship between seismic strain release at depth and surface deformation. This joint analysis provided strong constraints on the magma rising mechanisms. We show that in the last ten years, after the 1991–1993 eruption, an overall accumulation of tension has affected the volcano. Then we investigate the months preceding the 2001 eruption. In particular, we analyse the strong seismic swarm on April 20–24, 2001, comprising more than 200 events (Mmax = 3.6) with prevalent dextral shear fault mechanisms in the western flank. The swarm showed a ca. NE-SW earthquake alignment which, in agreement with previous cases, can be interpreted as the response of the medium to an intrusive process along the approximately NNW-SSE volcano-genetic trend. These mechanisms, leading to the July 18 to August 9, 2001 flank eruption, are analogous to ones observed some months before the 1991–1993 flank eruption and, more recently, in January 1998 before the February-November 1999 summit eruption.
    Description: Published
    Description: 1469-1487
    Description: partially_open
    Keywords: Ground deformation ; volcano seismology ; Mt. Etna Volcano ; intrusive mechanism ; 04. Solid Earth::04.03. Geodesy::04.03.01. Crustal deformations ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 7
    Publication Date: 2017-04-04
    Description: Ground deformation occurring on the southern flank of Mt Etna volcano during the JulyAugust 2001 eruption was monitored by GPS measurements along an EW profile crossing the fissure system. This profile was measured eight times during the eruption, using the 'stop and go' semi-kinematic technique. Horizontal and vertical displacements between GPS surveys are reported for each station. The most significant event is a deformation episode occurring during the first week of the eruption, between 2527 July. Displacements were measured on benchmarks close to the eruptive fissure and the tensile 1989 fracture. Data inversions for measured displacements were performed using the Okada model. The model shows the narrowing of the 2001 dyke accompanied by a dextral dislocation along an east-dipping fault, parallel to the 1989 fracture.
    Description: Published
    Description: 336-341
    Description: partially_open
    Keywords: GPS ; Ground deformation ; Modelling ; Volcano monitoring ; 04. Solid Earth::04.03. Geodesy::04.03.07. Satellite geodesy ; 04. Solid Earth::04.03. Geodesy::04.03.09. Instruments and techniques ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 8
    Publication Date: 2017-04-04
    Description: The 200203 Mt Etna flank eruption began on 26 October 2002 and finished on 28 January 2003, after three months of continuous explosive activity and discontinuous lava flow output. The eruption involved the opening of eruptive fissures on the NE and S flanks of the volcano, with lava flow output and fire fountaining until 5 November. After this date, the eruption continued exclusively on the S flank, with continuous explosive activity and lava flows active between 13 November and 28 January 2003. Multi-disciplinary data collected during the eruption (petrology, analyses of ash components, gas geochemistry, field surveys, thermal mapping and structural surveys) allowed us to analyse the dynamics of the eruption. The eruption was triggered either by (i) accumulation and eventual ascent of magma from depth or (ii) depressurisation of the edifice due to spreading of the eastern flank of the volcano. The extraordinary explosivity makes the 200203 eruption a unique event in the last 300 years, comparable only with La Montagnola 1763 and the 2001 Lower Vents eruptions. A notable feature of the eruption was also the simultaneous effusion of lavas with different composition and emplacement features. Magma erupted from the NE fissure represented the partially degassed magma fraction normally residing within the central conduits and the shallow plumbing system. The magma that erupted from the S fissure was the relatively undegassed, volatile-rich, buoyant fraction which drained the deep feeding system, bypassing the central conduits. This is typical of most Etnean eccentric eruptions. We believe that there is a high probability that Mount Etna has entered a new eruptive phase, with magma being supplied to a deep reservoir independent from the central conduit, that could periodically produce sufficient overpressure to propagate a dyke to the surface and generate further flank eruptions.
    Description: Published
    Description: 314-330
    Description: partially_open
    Keywords: Multi-disciplinary study ; Mount Etna ; 2002–03 eruption ; Eccentric eruptions ; Flank activity ; Etna feeding system ; Volcanic processes ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring ; 05. General::05.02. Data dissemination::05.02.03. Volcanic eruptions
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 9
    Publication Date: 2017-04-04
    Description: An anisotropic attenuation law, based on an anisotropic characterization of intensity distribution for seismogenic zones, is proposed. This approach, that distinguishes itself for its consistency to the observed data, initially reconfigured by filtering procedures, is particularly suitable for seismic hazard evaluation.
    Description: Published
    Description: 707-714
    Description: partially_open
    Keywords: Attenuation law ; virtual intensity distribution ; seismic hazard ; 04. Solid Earth::04.06. Seismology::04.06.11. Seismic risk
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 10
    Publication Date: 2017-04-04
    Description: A modelling of the observed macroseismic intensity of historical and instrumental earthquakes in southern Spain is proposed, with the aim of determining the macroseismic parameters for seismic hazard evaluation in a region in which the characterization of intensity distribution of seismic events shows different levels of difficulty referable to the complex faults system of the area in study. The adopted procedure allows an analytical determination of epicenters and principal attenuation directions of earthquakes with a double level of verification with reference to the maximum shaking area and structural lineaments of the region, respectively. The analyses, carried out on a suitable number of events, highlight, therefore, some elements for a preliminary characterization of a seismic zonation on the basis of the consistency between seismic intensity distribution of earthquakes and corresponding structural framework.
    Description: Published
    Description: 747-760
    Description: partially_open
    Keywords: Attenuation directions ; southern Spain ; macroseismic intensity ; virtual intensity ; 04. Solid Earth::04.07. Tectonophysics::04.07.07. Tectonics ; 04. Solid Earth::04.06. Seismology::04.06.11. Seismic risk
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 11
    Publication Date: 2017-04-04
    Description: Flank instability and collapse are observed at many volcanoes. Among these, Mt. Etna is characterized by the spreading of its eastern and southern flanks. The eastern spreading area is bordered to the north by the EW-trending Pernicana Fault System (PFS). During the 20022003 Etna eruption, ground fracturing along the PFS migrated eastward from the NE Rift, to as far as the 18 km distant coastline. The deformation consisted of dextral en-echelon segments, with sinistral and normal kinematics. Both of these components of displacement were one order of magnitude larger (~1 m) in the western, previously known, portion of the PFS with respect to the newly surveyed (~9 km long) eastern section (~0.1 m). This eastern section is located along a pre-existing, but previously unknown, fault, where displaced man-made structures give overall slip rates (11.9 cm/year), only slightly lower than those calculated for the western portion (1.42.3 cm/year). After an initial rapid motion during the first days of the 20022003 eruption, movement of the western portion of the PFS decreased dramatically, while parts of the eastern portion continued to move. These data suggest a model of spreading of the eastern flank of Etna along the PFS, characterized by eruptions along the NE Rift, instantaneous, short-lived, meter-scale displacements along the western PFS and more long-lived centimeter-scale displacements along the eastern PFS. The surface deformation then migrated southwards, reactivating, one after the other, the NNWSSE-trending Timpe and Trecastagni faults, with displacements of ~0.1 and ~0.04 m, respectively. These structures, along with the PFS, mark the boundaries of two adjacent blocks, moving at different times and rates. The new extent of the PFS and previous activity over its full length indicate that the sliding eastern flank extends well below the Ionian Sea. The clustering of seismic activity above 4 km b.s.l. during the eruption suggests a deep décollement for the moving mass. The collected data thus suggests a significant movement (volume 〉1,100 km3) of the eastern flank of Etna, both on-shore and off-shore.
    Description: Published
    Description: 417-430
    Description: partially_open
    Keywords: Volcano spreading ; Fracturing ; Mt. Etna ; Pernicana Fault System ; NE Rift ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring ; 05. General::05.02. Data dissemination::05.02.03. Volcanic eruptions ; 04. Solid Earth::04.08. Volcanology::04.08.08. Volcanic risk
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 12
    Publication Date: 2017-04-04
    Description: We have characterized pumice products belonging to the climactic phase of the 800-year-b.p. Quilotoa eruption. Bulk rock compositions, petrography, mineral, and glass chemistry and textural investigations were performed on the three end-member pumice types, namely white, gray, and mingled pumices. All the investigated pumice clasts are dacites characterized by the same bulk rock composition and mineralogical assemblage, but glass compositions and bulk textures change according to different pumice types. White pumice has higher crystallinity (~48 wt%), abundant euhedral pheno/microphenocrysts, no groundmass microlites, the most evolved glass compositions (7478 wt% SiO2), and heterogeneous vesicle populations marked by deformed and highly coalesced vesicles with thin walls. Gray pumice exhibits lower crystallinity (2936 wt%), abundant broken and/or resorbed crystals, ubiquitous groundmass phenocryst fragments and microlites, the widest range of glass compositions (6978 wt% SiO2), and quite homogeneous poorly deformed and coalesced vesicles with thicker walls. Mingled pumices are characterized by the alternation of bands or patches with white and gray pumice compositional and textural characteristics. We attribute heterogeneities in glass compositions and crystal and vesicle textures to processes occurring within volcanic conduits as magma is ascending to the surface. In particular, the above observations and results are consistent with an origin of a gray magma by heating of the original white magma in a strongly sheared region of the conduit because of a mechanism of viscous dissipation and crystal grinding and resorption at the conduit walls. The less viscous gray magma, therefore, would enable the onset and preservation of a high mass flux of the eruption otherwise difficult to explain for highly viscous crystal-rich dacitic magmas.
    Description: Published
    Description: 307-321
    Description: partially_open
    Keywords: Plinian eruption ; Crystal-rich magma ; Crystal grinding ; Pumice types ; Viscous dissipation ; 04. Solid Earth::04.08. Volcanology::04.08.03. Magmas ; 05. General::05.02. Data dissemination::05.02.03. Volcanic eruptions
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 13
    Publication Date: 2017-04-04
    Description: The anisotropic modelling of intensity distribution, affected by the construction of macroseismic planes, allows an analysis of the influence of each point of observed intensity on the analytical determination of epicenter and of the principal attenuation directions. Such a procedure is a vital aid in the cases in which the observed intensity points, that, for location or joined intensity level, are not consistent with an anisotropic model of intensity attenuation. A suitable filtering on intensity levels associated with the points of the intensity map, for a better modelling of observed intensity distribution, is proposed with the aim of a better seismic hazard evaluation
    Description: Published
    Description: 683-697
    Description: partially_open
    Keywords: Macroseismicity ; observed intensity filtering ; macroseismic planes ; 04. Solid Earth::04.06. Seismology::04.06.11. Seismic risk
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 14
    Publication Date: 2017-04-04
    Description: This paper shows the results of a detailed reprocessing of aeromagnetic data,obtained by the downward projection to the seabed. The area of interest is centered over the Tyrrhenian Basin,whose bathymetric –topographic lay-out is characterized by a somewhat irregular trend.The origin of the intense depth variations depends on the Tyrrhenian structural setting,that is associated with the presence of several tectonic lineaments,seamounts or volcanic islands.The data were characterized by good quality and dense sam- pling,but they have been reprocessed in order either to solve some problems in the original compilation,and to reduce the distor- tion of the geomagnetic anomaly field caused by the difference of distance between the survey level and the magnetic source.The reprocessed magnetic map is proposed as an e ffective analysis tool for the Tyrrhenian area that is characterized by high susceptibility lithotypes.Downward projection of the aeromagnetic data by BTM algorithm increases the de finition of the anomalous magnetic signal without distortions in the geometric pattern of the field,thus showing a more stable and effective association between the magnetic anomalies and their geological sources.This effect is particularly true for high frequency anomalies that are directly comparable after the topographic projection because the depth filtering effect is attenuated.Moreover,the BTM method has been applied for the first time to a regional scale survey that shows substantial advantages because no fictitious anomalies in the high frequency sector of the spectrum were generated.This has been a typical effect of the traditional downward projection methods widely used before.The final result is a BTM anomaly map that is able to show the structural connections between the geological magnetic sources of the Tyrrhenian Sea area.
    Description: Published
    Description: 265-277
    Description: reserved
    Keywords: Potential methods,marine geomagnetism,downward continuation,Tyrrhenian Sea ; 04. Solid Earth::04.02. Exploration geophysics::04.02.04. Magnetic and electrical methods
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  • 15
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    Springer
    In:  International Association of Geodesy Symposia
    Publication Date: 2020-02-12
    Description: The lAG International Symposium on Gravity, Geoid, and Space Missions 2004 (GGSM2004) was lield in the beautiful city of Porto, Portugal, from 30 August to 3 September 2004. This symposium encompassed the themes of Commission 2 (Gravity Field) of the newly structured lAG, as well as interdisciplinary topics related to geoid and gravity modeling, with special attention given to the current and planned gravi- dedicated satellite missions. The symposium also followed in the tradition of mid-term meetings that were held between the quadrennial joint meetings of the International Geoid and Gravity Commissions. The previous mid-term meetings were the International Symposia on Gravity, Geoid, and Marine Geodesy (Tokyo, 1996), and Gravity, Geoid, and Geodynamics (Banff, 2000). GGSM2004 aimed to bring together scientists from different areas in the geosciences, working with gravity and geoid related problems, both from the theoretical and practical points of view. Topics of interest included the integration of heterogeneous data and contributions from satellite and airborne techniques to the study of the spatial and temporal variations of the gravity field. In addition to the special focus on the CHAMP, GRACE, and GOCE satellite missions, attention was also directed toward projects addressing topographic and ice field mapping using SAR, LIDAR, and laser altimetry, as well as missions and studies related to planetary geodesy.
    Language: English
    Type: info:eu-repo/semantics/book
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  • 16
    Publication Date: 2020-02-12
    Keywords: 550 - Earth sciences
    Type: info:eu-repo/semantics/book
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  • 17
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 11 (1978), S. 73-79 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: In order to avoid some of the disadvantages associated with the desmearing methods, a procedure has been developed where the smeared, primary, intensity data can be evaluated directly without desmearing. The procedure consists of the following: first, a model depending on a vector of unknowns, x = (x1, ...., xn), is constructed; then, an iterative search is made for the vector x, and a scale factor s, which corresponds to a local minimum in the error square sum based on the primary, slit-smeared, intensity data. The main advantages with the present method are that the comparison between theory and experiment is made directly with the experimental quantity; thus the experimental errors can be considered in this comparison. Furthermore, some of the disadvantages associated with the desmearing methods are avoided; the method is numerically stable and no extrapolations outside the measured angular range are necessary. Several data sets measured at different concentrations and with different, completely arbitrary, primary-beam weighting functions can be considered in the same refinement. The interparticle scattering effect may also be included in the least-squares refinement. The method is general, so that different models can be tested simply by changing only one subroutine of the computer program. It may also be used to evaluate data impaired by other types of resolution errors; for example, effects due to polychromatic radiation or resolution errors in neutron scattering. Two constructed examples of the application of the method are given: (1) the calculation of the dimensions and the molecular weight of particles with a shape which can be approximated with an ellipsoid of revolution; (2) the calculation of the dimensions and electron-density distribution for spherical particles.
    Type of Medium: Electronic Resource
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  • 18
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 11 (1978), S. 114-120 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A method is described for finding the peak limits of a Bragg reflection from an analysis of its profile. A `window' of ± 0.67σ[φ)(x)] is set up on each ordinate φ(x) in the tails of the profile and the pattern of the following ordinates is observed through the window. As the ordinate moves from the peak to the background the pattern changes and the limits of the peak may be recognized. Bragg reflections from three crystals have been analysed by this method and the limits found were generally wider than those determined by the method of Lehmann & Larsen [Acta Cryst. (1974), A30, 580–584] applied to the same data. The value of σ(I)/I was near the minimum and similar to the value from the corrected Lehmann–Larsen limits. The behaviour of the methods is also compared by representing the reflections by equivalent Gaussian profiles, and it is found that 〉99% of the Gaussian peak is within the limits found by the present method.
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  • 19
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    Applied crystallography online 11 (1978), S. 102-113 
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    Notes: Existing knowledge about Scherrer constants is reviewed and a summary is given of the interpretation of the broadening arising from small crystallites. Early work involving the half-width as a measure of breadth has been completed and Scherrer constants of simple regular shapes have been determined for all low-angle reflections (h2 + k2 + l2 ≤ 100) for four measures of breadth. The systematic variation of Scherrer constant with hkl is discussed and a convenient representation in the form of contour maps is applied to simple shapes. The relation between the `apparent' crystallite size, as determined by X-ray methods, and the `true' size is considered for crystallites having the same shape. If they are of the same size, then the normal Scherrer constant applies, but if there is a distribution of sizes, a modified Scherrer constant must be used.
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  • 20
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    Applied crystallography online 11 (1978), S. 137-140 
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    Notes: The resolution problem in X-ray energy-dispersive diffractometry is discussed. It is shown that for a given characteristic of the solid-state detector system and a given range of interplanar spacings, an optimum scattering angle can be easily found for any divergence of the incident and scattered beams.
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  • 21
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    Applied crystallography online 11 (1978), S. 148-150 
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    Notes: Spherical crystals of alloy phases too hard and brittle for grinding can be obtained by partial remelting and solidification of a powder sample. The alloy powder is blown through an argon-plasma jet melting the surface material of individual fragments, which solidify again as nearly perfect spheres. The yield is a mixture of different materials in which it is possible, however, after heat treatment to find good single crystals of the original composition. Spherical single crystals of Cu9Al4 have been produced by this method and used for a high-precision X-ray investigation described elsewhere.
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  • 22
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    Applied crystallography online 11 (1978), S. 157-158 
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    Notes: Completely transparent and colourless single crystals of PbGe3O7 were grown from a melt of composition PbO.2GeO2 at 1040 K by spontaneous crystallization. The compound melts incongruently at 1070 K. The unit cell is orthorhombic with lattice constants a = 5.270 (2), b = 14.088 (4), c = 16.054 (4) Å; D293 = 5.94 (4), Dx = 5.985 g cm−3 for Z = 8. The probable space group is Pcab (D152h). A reported phase of composition PbGe205 is shown to be a mixture of PbGe3O7 and α-PbGeO3. X-ray powder data are given.
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  • 23
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    Applied crystallography online 11 (1978), S. 238-242 
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    Topics: Geosciences , Physics
    Notes: An X-ray diffraction study of CsDNA has been carried out with the use of synchrotron radiation of wavelength λ = 1.2 Å. The geometry corresponds to a cylindrical specimen brought into a cylindrical beam of the same diameter and the absorption factor and the primary-beam attenuation factor have been calculated as functions of specimen μR for this geometry. The optimum size of a specimen is here about 1.5 times greater than that in the case of a plane-parallel beam used in International Tables for X-ray Crystallography [Vol. II, (1967), 2nd ed., p. 295. Birmingham: Kynoch Press]. Experimental and calculated primary-beam attenuation factors have been compared and the experimental value of the linear absorption coefficient μ of CsDNA has been estimated for various humidities. The agreement between μc = 78.1 and μo = 78.2 ± 3.6 cm−1 (relative humidity 66–75%) indicates that the geometrical model used is suitable to describe polymer fibres in a cylindrical beam of nearly the same size. It is seen from the observed μ values that there is one caesium ion per nucleotide (monomer unit of DNA molecule) in the specimens used.
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  • 24
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    Applied crystallography online 11 (1978), S. 293-294 
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  • 25
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    Applied crystallography online 11 (1978), S. 293-293 
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  • 26
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    Applied crystallography online 11 (1978), S. 294-294 
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  • 27
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    Applied crystallography online 11 (1978), S. 346-375 
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    Notes: Recent advances in the small-angle scattering of X-rays, neutrons and light by polymers are reviewed. The three techniques are compared, from both experimental and theoretical points of view. Applications are discussed for the study of homophase and heterophase polymers, both in solution and in the solid state, as well as for unoriented and oriented crystalline polymers.
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  • 28
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    Applied crystallography online 11 (1978), S. 477-477 
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    Notes: The conformations of different IgG antibodies were studied before and after interaction with antigen (hapten). In every case a strong change of the conformation was observed. Binding of hapten caused a decrease of the radius of gyration by 2 to 8% and a decrease of the volume by 3 to 10%, depending on the degree of saturation with hapten. Two IgG antibodies (anti-poly-d-alanyl) were split by enzymes into fragments which contain one binding site (Fab′) and two binding sites (Fab′)2, respectively, for hapten. No changes of conformation were observed with these fragments upon the interaction with hapten. These findings lead to the conclusion that the conformation change does not take place within the area of the combining site but relatively far away, at the area of the hinge region and/or the Fc-fragment.
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  • 29
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    Applied crystallography online 11 (1978), S. 464-465 
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    Notes: A design study was made of a neutron small-angle scattering (SAS) instrument for use at Argonne National Laboratory's proposed Intense Pulsed Neutron Source, IPNS-II (Carpenter & Werner, 1976; Werner, 1977; Carpenter, 1977). The instrument design incorporates several features: a converging-slit collimator, wavelength band-limiting choppers, capacity for large samples, and a two-dimensional detector. Machine design-dependent parameters are considered in a Monte-Carlo code that produces estimates of the instrumental resolution function and available flux at the sample. It was found that the calculated flux on sample exceeds that at steady-state reactor instruments of comparable resolution.
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    Applied crystallography online 11 (1978), S. 473-477 
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    Notes: A comparative analysis of the sperm-whale myoglobin structure in the crystal and in solution has been carried out with the technique previously formulated by the authors which uses the large-angle X-ray diffuse scattering for investigating the protein structure in solution. A `modified cube method', correctly taking into account the cavities within the protein molecule accessible to the solvent, is proposed for an accurate estimate of the solvent influence and for calculation of the scattering intensities. A comparison of the theoretical myoglobin scattering curves with the experimental scattering curve of this protein obtained by Stuhrmann shows rather noticeable quantitative divergences, which can be eliminated by a small increase in the distance between the `hairpin' GH and the other part of the protein molecule. It is also shown that several other physically reasonable shifts of helices (or groups of helices) do not lead to an agreement between the experimental and theoretical scattering indicatrices.
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  • 31
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    Applied crystallography online 11 (1978), S. 466-472 
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    Notes: The density-contrast method, commonly used in X-ray (and neutron) small-angle scattering studies of macromolecules in solution, can yield a wealth of information if; (a) the solute is monodisperse and the solution is ideal: (b) each macromolecule in solution has a volume associated with it inside of which the density distribution is independent of the density of the solvent. More specifically it has been pointed out that in this case an expression of the molecular weight can be obtained which does not involve the partial specific volume, provided that the X-ray experiments are performed on an absolute scale. On the other hand, it is well known that X-ray scattering experiments on an ideal solution of identical macromolecules can yield the molecular weight for any composition of the solvent, provided solute, solvent and partial specific volumes are defined and measured at constant chemical potential. Therefore a combination of X-ray scattering and densimetry experiments allows one to verify to what extent condition (b) holds true. Such a set of experiments has been performed on Rhesus monkey low-density serum lipoproteins, the solvent being water containing variable amounts of NaBr. It is concluded that in this case condition (b) is fulfilled. Moreover several important aspects of the analysis of the X-ray scattering curves can be verified.
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    Applied crystallography online 11 (1978), S. 479-482 
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    Notes: The theory of the technique currently in use for measuring distances between subunits in macromolecular aggregates by neutron small-angle scattering is outlined. It is shown that estimates for the radii of gyration of subunits within aggregates can be extracted from neutron distance data, in addition to the distances themselves. The current status of efforts to apply these methods to determine the structure of the E. coli ribosome is discussed.
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  • 33
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    Applied crystallography online 11 (1978), S. 483-484 
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    Notes: Neutron-scattering studies of chromatin core particles in solutions containing various mixtures of D2O/H2O and small molecules (glycerol) show that the water closely associated (or bound) with the particles is largely in the outer DNA-rich regions. This confirms the fact that the particles contain a core composed of the hydrophobic regions of histone proteins.
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  • 34
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    Applied crystallography online 11 (1978), S. 514-519 
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    Notes: The use of the polymers tagged with heavy atoms in random positions along the chains (randomly tagged polymers) in small-angle X-ray scattering is proposed as a new method for measuring the chain conformations in concentrated solutions and in bulk polymers. The experimentally determined excess scattering from the tagged chains dispersed in the system is shown to be proportional to the scattering function of the hypothetical chains that have no tags but have the conformation of the tagged chains when the heavy atoms have sufficiently large scattering power. It has been experimentally verified that the effect of the tags on the chain conformation can be eliminated by the extrapolation of the apparent values, measured for a series of tagged polymers with various tag content, to zero tag content. The radii of gyration of the polystyrene chains (M = 1.1 × 105) in the bulk and in concentrated solutions in a good solvent and a θ-solvent have been determined. The chain dimension in a good solvent (toluene at 25°C) decreases rapidly first and then gradually approaches the unperturbed dimension with increasing polymer concentration. The dimension in a θ-solvent (trans-decalin at 21.2°C) is independent of the polymer concentration. The conformation of the polystyrene chains in the bulk was found to be a Gaussian coil.
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  • 35
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    Applied crystallography online 11 (1978), S. 525-530 
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    Notes: Small-angle X-ray scattering from oriented mats and random suspensions of polyethylene single crystals has been studied. A modification of the Guinier equation for platelets was derived to accommodate the two-phase nature of polymer lamellae. This modification also permitted the modelling of various degrees of interaction between lamellae and suspending media. Dried crystal mats show an increase in fold period on contact with potential solvents. Crystals which have never been dried show no evidence of penetration of the fold surface by the same liquids. Apparently the drying process causes a reorganization of the surface of the lamellae. Since the fold surfaces of crystals in suspension are unaffected by the liquids used, it is reasonable to assume a `tight' fold surface model. Crystallinities calculated with this model are in excellent agreement with recent differential scanning calorimetric data on crystals kept in suspension.
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  • 36
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    Applied crystallography online 11 (1978), S. 519-523 
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    Notes: The study of semi-dilute polyelectrolyte solutions by small-angle neutron scattering shows that the correlation function S(q) of all the chains presents a peak for a value q = qh of the scattering vector q. This is taken as evidence for some organization among the elongated polyions. This phenomenon has been observed for a fraction of polymethacrylic acid of very low molecular weight. The experiments show essentially: (1) the progressive vanishing of the peak with the addition of a neutral salt at constant polyelectrolyte concentration; (2) the variation of qh with the polyelectrolyte concentration c, qh ∝ c1/2; (3) the decrease of the peak intensity as the charge density of the chain increases. These results, which indicate the important role of the electrostatic interactions on this organization phenomenon, are discussed in terms of a lattice model and a recently proposed isotropic model.
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    Applied crystallography online 11 (1978), S. 535-539 
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    Notes: The concept of interface distribution functions [Ruland (1977). Colloid Polym. Sci. 255, 417–427] has been applied to the evaluation of the small-angle scattering of a series of polyethylene samples. The results indicate that the statistics of the lamellar stacking is not necessarily determined by next-neighbor interactions and that non-negligible volume fractions of amorphous domains outside the lamellar systems are observed in a number of samples.
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  • 38
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    Applied crystallography online 11 (1978), S. 551-557 
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    Notes: Crystallization of a linear polyethylene from the melt was followed in situ with the ORNL 10-meter SAXS camera [Hendricks (1978). J. Appl. Cryst. 11, 15–30]. Specimens were rapidly cooled in the X-ray beam in tandem birdcage furnaces from 1̃80°C to temperatures between 115 and 126°C, and scattering patterns were recorded for 30 s in 50 s intervals. Because of this relatively high-speed data acquisition rate, it was possible to obtain data in time periods which were short compared to the rate of change of the scattering patterns. The SAXS curves showed shapes which changed continuously during crystallization. The scattering curves are the superposition of a zero-angle peak and a Bragg maximum. Guinier plots of the zero-angle peak manifest scattering by lamellae of constant thickness. The thickness value is nearly that expected for crystallites at these crystallization temperatures. A model in which skeletal spherulites form and then later fill in is consistent with these results. Decreasing SAXS intensity and changing Bragg peak intensities indicate crystal thickening during cooling to room temperature.
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  • 39
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    Applied crystallography online 11 (1978), S. 558-563 
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    Notes: The microdomain structure of polystyrene-polyisoprene A-B type block copolymers was analysed by small-angle X-ray scattering (SAXS) as an ideal model system for a pseudo two-phase solid structure. The structure was analysed in terms of spatial distribution, size, and the interracial structure of the dispersed domains of one component (A segments) in the matrix of the other (B segments). The SAXS analyses were performed with two collimating systems, a Rigaku Denki camera (essentially a four-slit system with the addition of Soller slits) and a Kratky camera, which had widely different slit-length and slit-width weighting functions and was used to investigate instrumental effects, especially the role of the Soller slits in the obtaining of reliable desmeared intensity data in the tail of the SAXS curve. Comparison of the results indicated that the Soller slits facilitate the accurate evaluation of the interfacial thickness from the desmeared intensity data in the tail. The accuracy of the infinite slit-height approximation and the effect of truncating the higher-order terms in Ih (the intensity associated with the interphase) on the estimated interfacial thickness are discussed. The infinite slit-height approximation leads to values 25–35% smaller than the exact value (23 Å), and the truncation also leads to a value of the interfacial thickness smaller (19 Å) than the value (23 Å) based on the full analysis. The value obtained is in good agreement with the values predicted from the statistical-mechanical theories of block copolymers in bulk.
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    Applied crystallography online 11 (1978), S. 572-577 
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    Notes: Isothermal decomposition of a Au-60 at.% Pt alloy, quenched from the solid as well as the liquid state, has been studied with the D11 neutron small-angle scattering spectrometer at ILL, Grenoble. An incident neutron wavelength of 6.7 Å was used and measurements were carried out in the range of scattering vector [β = 4πsin θ/λ] from 2.8 × 10−2 to 21 × 10−2 Å−1. The preliminary results indicate that decomposition of this alloy at 550°C takes place by a spinodal mode, although deviations were observed from linear spinodal theory, even at very early times. Slower aging kinetics were observed in liquid-quenched alloy as compared with solid-quenched. Liquid quenching is more efficient in suppressing quench clustering than is solid quenching. However, liquid quenching yields an extremely fine-grained material, which thereby enhances discontinuous precipitation at grain boundaries, competing with decomposition in the bulk. A Rundman–Hilliard analysis was used for the early stages of the spinodal reaction to obtain an interdiffusion coefficient of the order of 10−16 cm2 s−1 at 550°C for the solid-quenched alloy.
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    Applied crystallography online 11 (1978), S. 564-568 
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    Notes: Two methods for performing small-angle electron scattering (SAES) experiments in transmission electron microscopes are described: the long-camera-length method and the selected-area-diffraction method. It is shown experimentally that angular resolutions of a few microradians and a few tenths of milliradians, respectively, are easily obtained by these two methods. A number of examples of the application of SAES to problems in materials science are presented. The use of new high-brightness electron sources is expected to produce significant increases in angular resolution, and the use of electron-energy analyzers will permit the separation of most of the inelastic contribution to the SAES intensity distribution.
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    Applied crystallography online 11 (1978), S. 583-588 
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    Notes: The creep properties in high-temperature alloys are dependent on the presence of second and higher phase components. In particular in the nimonic group of alloys the size distribution and concentration of the γ′ phase are crucial factors in the resistance to creep. A possible mechanism for degradation of creep resistance is the Ostwald ripening of the γ′ phase. A sample of Nimonic 105 (Trademark of Henry Wiggin and Co. Ltd) was subjected simultaneously to a stress of 500 MPa and a temperature of 800°C in situ in the beam using a specially developed cell on the small-angle scattering facility (D 11A) at the Institut Laue Langevin. Scattering patterns were taken continuously and spectra were recorded every ̃20 min; the macroscopic creep was also recorded. Measurements were taken up to the point of fracture. A peak in the intensity was observed at a scattering vector κ (= 4π sin θ/λ) of 0.005 Å−1 which is believed to be the lowest value at which such an effect has been observed in alloys. The observed variation in the scattering after treatment for multiple scattering and absorption corrections is discussed in terms of particle size and size distribution.
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    Applied crystallography online 11 (1978), S. 658-661 
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    Notes: A double-mirror monochromator in which one of the mirrors is considerably longer than conventionally employed has been used to collect diffraction data from crystalline tobacco mosaic virus (TMV) protein (unit cell: 224 × 228 × 174 Å). Considerable improvements in speed of data collection are observed over both customary focusing optics and pinhole collimation. Quantitative comparisons are made of the quality of data collected from TMV protein by this method and by the use of nickel-filtered radiation.
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    Applied crystallography online 11 (1978), S. 654-657 
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    Notes: Correlation between the symmetry of the two-dimensional flux-line lattice (FLL) and the real crystal lattice (CL) has been studied in a superconducting niobium sphere by means of small-angle neutron diffraction. A double-perfect-silicon-crystal diffractometer enabled precise determination of the three interfluxoid distances corresponding to the FLL basic cell. A systematic study of the anisotropic behavior was made as a function of temperature and magnetic field amplitude for fields parallel to a few high-symmetry CL axes in the (1{\bar 1}0) plane. In addition, at T = 4.30 K progressive deformation of the FLL was studied as the sample was rotated in the (1{\bar 1}0) and (100) planes. The FLL was found to be hexagonal only for fields parallel to the threefold CL axis. Twofold symmetry prevailed for other CL directions in these planes except near the fourfold axis, where either of two distorted triangular lattices existed, preserving the reflection symmetry in composite, but not individually. When compared to current models for fluxoid-CL interactions, the present results show that no theory predicts the observed behavior quantitatively under general conditions, but some models agree well for certain high-symmetry CL axes.
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    Applied crystallography online 11 (1978), S. 669-669 
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    Notes: Some multiplicities for the Laue class \bar 31m are not correct in several standard texts.
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    Applied crystallography online 11 (1978), S. 650-653 
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    Notes: The double-perfect-crystal small-angle diffraction technique enables measurement of scattering angles to within an accuracy of 0.3′′ of arc. At a wavelength of 2.55 Å, this provides a resolution of 3 × 10−6 Å−1 in the scattering vector. This technique has been used to study the anisotropic behavior of the critical parameters B0 and Hc1, characteristic of the first-order magnetic phase transition which occurs in low-κ type II superconductors. Magnetic fields were applied parallel to several crystal axes in the (1{\bar 1}0) and (100) planes of a large single-crystal sphere of pure niobium, resulting in well defined flux-line lattices (FLL). Measurement of the FLL cell area in the intermediate, mixed-state-field region gives the equilibrium flux density B0, which results from an attractive interaction between fluxoids. In addition, field variation of the scattered neutron intensity allows measurement of the transition field between the mixed state and intermediate mixed state. This transition field is related to the lower critical field Hc1 and enables its determination to a precision of 0.2%. Data at T = 4.3 K display a small anisotropic effect of about 2% in B0 and 1% in Hc1. Although orientation effects of this magnitude are difficult to resolve by bulk measurements, the neutron data are in accord with magnetization data. The temperature dependence of these parameters is found to be in qualitative but not quantitative agreement with current theoretical models.
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    Applied crystallography online 11 (1978), S. 669-669 
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    Notes: An amendment to a computer program for determining multiplicities of powder reflections [Rouse & Cooper (1977). J. Appl. Cryst. 10, 134–135] has been made to correct an error in the multiplicity values given for some reflections for space groups with {\bar 3}1m Laue symmetry, which exists in some of the standard texts.
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    Applied crystallography online 11 (1978), S. 662-668 
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    Topics: Geosciences , Physics
    Notes: A method is described for precision measurement of lattice parameters in cubic crystals, interplanar spacings and angles between crystallographic directions for single crystals of any system. The minimum measurable values of angle between crystallographic directions, Δd/d and Δa/a have been found to be ̃105 rad, ̃3 × 10−5, and ̃5 × 10−5, respectively.
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    Applied crystallography online 11 (1978), S. 670-671 
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    Topics: Geosciences , Physics
    Notes: The cell constants of recrystallized diphenylsilanediol were refined from precision powder data taken with Cr Kα1 (2.28962 Å): a = 14.493 (5); b = 15.012 (6); c = 9.897 (6) Å; α = 100.84 (9); β = 100.01 (5); γ = 120.77 (5); U = 1721.6 Å3; Z = 6; Dm (25°C) = 1.255 (3); Dx = 1.252 g cm−3.
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 11 (1978), S. 671-671 
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    Applied crystallography online 11 (1978), S. 673-674 
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 11 (1978), S. 675-680 
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    Topics: Geosciences , Physics
    Notes: The simulation of the photography remains the worst part in the calculation of transmission electron micrographs and X-ray topographs. Storage displays have been used to enhance this part of the process and the different possibilities of these screens studied. The quality of all simulations has been substantially increased by using these displays, which are now in common use.
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 11 (1978), S. 684-687 
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    Topics: Geosciences , Physics
    Notes: A high-resolution energy-dispersive diffractometer is described, which uses a synchrotron source and a scanning channel-cut silicon crystal. The technique is demonstrated with a powdered sample of BaTiO3 and analysis of the profiles demonstrates the anomalous particle-size effect reported by Anliker, Brugger & Känzig [Helv. Phys. Acta (1954), 27, 99–124].
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 11 (1978), S. 719-720 
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    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 11 (1978), S. 720-720 
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    Acta crystallographica 34 (1978), S. 1-2 
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    Acta crystallographica 34 (1978), S. 27-30 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A probabilistic theory is described which is able to estimate in P{\bar 1} the values of two and three-phase structure seminvariants respectively.
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    Acta crystallographica 34 (1978), S. 31-38 
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    Notes: The use of magic integers in phase determination is examined in the light of the theory of Main [Acta Cryst. (I 977). A33, 750-757]. The integers may be used in the economical search of an n-dimensional function of the phases. An interpolation procedure in the n-dimensional phase space allows the use of integer sequences of quite high error, with a consequent reduction in the magnitudes of the integers used. The number of variables to be associated with the magic-integer sequences is also examined. It is found that this number has virtually no effect on either accuracy of phase representation or on computing time. The range of one of the variables can be restricted, where necessary, in order to define the enantiomorph, thus using several phases simultaneously to give a strong enantiomorph definition. A convergence procedure is described for choosing the phases to be represented by magic integers. Magic integers may also be used to choose sets of phase values for the reflexions used in MULTAN to start phase determination. This replaces the more usual quadrant permutation method and results in large savings in the number of starting sets to be explored. MULTA N is thus made more powerful for the same computing time as before.
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    Acta crystallographica 34 (1978), S. 43-47 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The real part, f' of the anomalous dispersion correction to atomic structure factors was measured by using Pendellösung fringes for Si 220 and {\bar 22}0 reflections in the wavelength range from Cu Kα1 to Rh Kα1. In order to avoid ambiguity in the Thomson-scattering term due to the nature of the bonding, the quantity (f'X - f'Ag) was compared with the available theoretical calculations. In this expression, f'X and f'Ag are the corrections for radiation X and Ag Kα1, which is used as the standard, respectively. The present experimental results fit best the values calculated by Cromer & Liberman [J. Chem. Phys. (1970), 53, 1891-1898].
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    Acta crystallographica 34 (1978), S. 48-51 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: By the use of convergent-beam and critical-voltage measurements it has become possible to measure the crystal potential to an accuracy of about 10-3. The possibility that the contribution from virtual inelastic scattering is greater than the errors in these experiments is examined and it is shown that only virtual scattering from single-electron excitations need be considered. Estimates are given for the Fourier coefficients of the virtual inelastic scattering potential for silicon, copper and germanium and these are compared with the errors in the critical-voltage experiments of Hewat & Humphreys [High Voltage Electron Microscopy (1974), edited by P. R. Swann, C. J. Humphreys & M. J. Goringe, pp. 52-56. London and New York: Academic Press]. It is concluded that the virtual inelastic scattering contribution is less than the experimental errors.
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    Acta crystallographica 34 (1978), S. 52-54 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Expressions are developed for the components of the linear Lagrangian, linear Eulerian, finite Lagrangian (Green's), and finite Eulerian (Almansi's) strain tensors in terms of a crystal's lattice parameters before and after a deformation. The development has been undertaken with the concepts and notations of linear algebra.
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    Acta crystallographica 34 (1978), S. 55-60 
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    Notes: An automatic method of obtaining periodic bond chains (p.b.c.) in AaBb compounds is presented. The program analyses every crystallographic short direction and for each it makes systematic trials of every atom succession that could be a p.b.c. The chain is built up with the atoms at the smallest distance from the line considered to be the p.b.c. This program is applied to crystals of rutile, anatase and barite, and it gives all their known p.b.c.'s, plus another two in the case of barite.
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    Acta crystallographica 34 (1978), S. 91-94 
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    Notes: The planar bonding in graphite is interpreted in terms of the deformation density approach. The calculated ratio of the 100 and 110 structure factors is in good agreement with experimental results. This suggests possibly a general means of comparing bonding effects in structures where either the strength of the bonding or the atomic environment is similar and where the bonding parameters in one of the structures are known.
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    Acta crystallographica 34 (1978), S. 88-90 
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    Notes: Earlier neutron-diffraction measurements [Willis (1964), Proc. Br. Ceram. Soc. 1, 9-19] on a single crystal of UO2.12 at 800°C showed that interstitial oxygen atoms enter the UO2 lattice at two kinds of site, which are displaced by about 1 Å along the (110) and (111) directions from the cubic-coordinated interstitial sites. It was also shown that the solution of oxygen is accompanied by the formation of vacancies in the normal oxygen sites, but that the uranium sublattice remains undisturbed. A new analysis of the same data has been carried out, which introduces constraints between some of the parameters and allows a more satisfactory treatment of the anharmonic motion of the oxygen atoms. The new analysis leads to a much more precise determination of the occupation numbers of the (110) and (111) oxygen atoms and of the normal oxygen vacancies. The simplest model to account for these new results is the so-called 2:2:2 configuration of oxygen defects.
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    Acta crystallographica 34 (1978), S. 94-102 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The Feynman path-integral formulation of quantum mechanics is used to investigate the theoretical problem of the propagation of high-energy electrons through thin crystalline specimens. The primary objective is to find a satisfactory scattering approximation that accurately describes the transmitted (elastically scattered) wave, and still retains a mathematically invertible relation between the transmitted wave function and the specimen structure. It is shown that the path-integral method leads naturally to an invertible, higher-order, phase-object approximation, in addition to the usual kinematic approximation and the usual phase-object approximation. The higher-order phase-object approximation in turn leads to the noninvertible, multislice approximation of Cowley & Moodie, which had previously been derived by those authors from a semi-classical, physical-optics point of view.
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    Acta crystallographica 34 (1978), S. 116-120 
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    Notes: Lattice fringes corresponding to (00.3) spacings of the 126R polytype of SiC have been obtained in the electron microscope. A number of 10.l reflections were allowed to pass through the objective aperture to obtain the lattice fringes showing a periodicity of ̃105 Å (one third of the c parameter of the hexagonal cell) and each unit-cell block is subdivided into smaller blocks corresponding to the spacings of 6H, 15R, 21R etc. The stacking sequence of these blocks has been used to work out the detailed structure of the 126R polytype. It has been suggested that the lattice resolution technique in conjunction with X-ray diffraction is likely to prove a useful method for determining difficult polytypic structures.
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    Acta crystallographica 34 (1978), S. 120-123 
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    Notes: It is shown that a model of growth disorder, describing the way in which substitutional disorder can be introduced into binary solid solutions at growth, exhibits a phase transition. In a particular case it is shown that the distribution in 2D sections of the crystal corresponds to the simple pair-interaction Ising model on a triangular lattice.
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    Acta crystallographica 34 (1978), S. 123-126 
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    Notes: The composition of In3Te4 has been established as a single-phase material. Single crystals of this material have been prepared and its structure has been identified as tetragonal with lattice parameters a0 = b0 = 6.173 and c0 = 12.438 Å. The stability of the structure has also been investigated.
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    Acta crystallographica 34 (1978), S. 127-130 
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    Notes: Bond-length variations within the SiO4 and LiO4 tetrahedra in (Li2SiO3)x are examined in terms of valence-electron population analyses obtained from extended Hückel molecular orbital theory. The results indicate that a significant improvement in the correlations between observed bond length and Mulliken overlap population is obtained when the 'first coordination sphere' of tetrahedral groups is included in the calculations.
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    Acta crystallographica 34 (1978), S. 143-156 
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    Acta crystallographica 34 (1978), S. 142-142 
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    Notes: The reported large discrepancies between the measured and the tabulated absorption coefficients of silicon [Lawrence, Acta Cryst. (1977), A33, 343] are shown to arise from the neglect of the scattering contribution and probably from contamination of the incident beam by harmonic wavelengths.
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    Acta crystallographica 34 (1978), S. 157-157 
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    Acta crystallographica 34 (1978), S. 140-142 
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    Notes: X-ray measurements of the lattice spacings in three Ag-Ge alloys in the temperature interval 30-595°C and in two Cu-Ge alloys in the temperature interval 25-611°C, in the solid-solution range, have been made with a Unicam 19 cm high-temperature camera. The measured lattice spacings have been found to increase non-linearly with temperature, this non-linearity being slightly enhanced for Cu-9.25 at.% Ge alloy. The dependence of the measured lattice spacings on temperature has been expressed in an analytical form (polynomial of second degree) from least-squares fitting of the data. The thermal expansion coefficient, α, for the alloys considered, in general, has been found to decrease linearly with increasing temperature (from ∼25 to ∼17 × 10-6°C-1), except for the greater germanium concentration (9.25 at.%) in copper solvent where the tendency is reversed.
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    Acta crystallographica 34 (1978), S. 158-158 
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    Acta crystallographica 34 (1978), S. 158-159 
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    Acta crystallographica 34 (1978), S. 159-160 
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    Acta crystallographica 34 (1978), S. 160-160 
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    Acta crystallographica 34 (1978), S. 165-170 
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    Notes: In this paper the possibility of applying powder diffraction patterns to determine polytypes and stacking sequences in disordered close-packed structures is discussed. It is shown that by using model structure analysis it is possible to establish some important features of the structure such as the presence of DS (Disordered Structure) and various simple polytypes.
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    Acta crystallographica 34 (1978), S. 161-165 
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    Notes: Recent refinements of the structure of trans-stilbene suggested the presence of disorder at only one of the two crystallographically independent sites of the unit cell. Calculations based on atom-atom intermolecular potentials have shown that this disorder is adequately described by a model in which some of the molecules at that site are misoriented in a manner which results in large positional changes for only a few of the atoms in each molecule. A technique has been developed for including the degree of misorientation into the lattice energy calculations and the results are compatible both with the preference for disorder at one site and with the degree of misorientation at that site as estimated from difference maps. The system was analysed at two temperatures (113 and 298 K). The calculations confirm that the probability of orientational disordering at low temperature is smaller than at high temperature and show that it is limited to about 20% in the latter case.
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    Acta crystallographica 34 (1978), S. 171-172 
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    Notes: Neutron powder patterns from two samples have been analysed to provide information on the thermal motion in diamond. The resulting Debye-Waller factor of 0.14-0.17 Å2 lends support to the lattice-dynamic value of 0.149-0.150 Å2. The small effect of extinction (less than 4%) is well described by the Becker & Coppens formula but poorly described by that of Zachariasen. The accuracy of the data necessitated a correction for thermal diffuse scattering.
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    Acta crystallographica 34 (1978), S. 296-308 
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    Notes: The MoO3 structure is analysed by means of multi-slice calculations for crystals up to 80 Å thick. It is shown that for such thin crystals convergent-beam patterns can be simply analysed. This allows crystal thickness to be readily determined and opens up the way to more precise structure factor measurements. Many-beam calculations are also used to analyse unit-cell and symmetry data obtained by convergent-beam diffraction/microscopy observations of '101' domains in molybdenum trioxide, showing that [MoO6] octahedra in domains are more nearly regular than in MoO3. This is supported by analysis of thermal diffuse scattering. The '101' domain structure has space group Cmcm and unit-cell parameters identical to those of the molybdenum oxide-hydroxide Mo4O10(OH)2. A qualitative comparison of calculated and observed intensities for the space-group-forbidden 100 reflexions of MoO3 indicates the presence of epitaxically deposited surface layers. This observation, together with the evidence of a hydroxylated domain structure, suggests that thin crystals are formed with epitaxic hydroxyl layers which diffuse into the bulk structure when the crystals are heated.
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    Acta crystallographica 34 (1978), S. 309-317 
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    Notes: The structures of (Na,K)NbO3 solid solutions have been determined by using the neutron powder-profile refinement technique: phases K and L at room temperature, and G and F at higher temperatures. In each case approximate values have been found for position parameters and temperature factors. The structural models proposed by Ahtee & Glazer [Acta Cryst. (1976), A32, 434-446] based on the lattice parameters and intensities of difference reflexions have been found to be substantially correct. Indications of vibrational modes have been found in the sequential phase transitions of Na0.90K0.10NbO3.
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    Acta crystallographica 34 (1978), S. 318-321 
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    Notes: Following the theoretical approach of Bansigir and Iyengar, the expression for p44 for the crystals of CsC1 type is developed. Polarizabilities of some ions at 5890 Å are evaluated with experimental values of p44 and are found to be in good agreement with reported values. Polarizabilities of the ions in CsI at different wavelengths in the range 3000 to 5890 Å are also evaluated.
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    Acta crystallographica 34 (1978), S. 326-329 
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    Notes: Molecular models with magnetic multipoles, which are used for simulating crystal structures, should resemble the actual molecules not only with respect to multipoles but also in shape. To obtain better knowledge of molecular shapes, charge-density contours have been calculated and illustrated for H2, N2, F2, CO2, C2H2, CH4, CF4, BF3 and C2H4. The orthorhombic, low-temperature structure of solid acetylene established by Koski & Sándor [Acta Cryst. (1975), B31, 350-353], has been discussed on the basis of the molecular shape and the mechanism of phase transition from the cubic phase.
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    Acta crystallographica 34 (1978), S. 353-361 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The advent of phase-determination computer programs like MULTAN has made the solution of many crystal structures a matter of routine. The next major step towards making the process completely automatic is to program the computer to recognize complete molecules and molecular fragments in E maps. Algorithms suitable for the machine interpretation of E maps are given. These include procedures for peak search, separation of peaks into bonded clusters, application of stereochemical criteria and comparison of the molecular fragments found with those expected. The algorithms are capable of giving alternative interpretations of the same map. Two methods of comparing molecular fragments found in E maps with the expected molecular structures are described. Both have been used successfully and examples of their use are presented. One of the methods can be programmed fairly easily in a completely general way and will be incorporated into MULTAN. The recognition of molecular fragments will allow the automatic use of a partial structure as a step in the determination of the complete structure.
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  • 86
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 371-377 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Criteria for minimizing the variance in the Fourier synthesis of scattering densities are established. Their value has been confirmed by applying them to a study of bonding electron density by difference Fourier methods. The procedure has conceptual and practical advantages when compared with other types of weighting for the coefficients in a difference synthesis. It is expected that the minimum-variance criterion will improve the interpretability of some other classes of Fourier synthesis, such as those used in the study of protein structures.
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  • 87
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 378-384 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A proposal is made for a direct experimental method to determine the phases of crystallographic structure factors. The method is based on the observation of electron-microscope dark-field moiré patterns. The kinematical theory of electron diffraction is used in the presentation of the method. Compensation of dynamical effects and instrumental aberrations is briefly discussed.
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  • 88
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 384-388 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The structure of dichlorodurene in the ordered phase was determined from neutron diffraction data at 70 K with the help of intra- and intermolecular potential calculations already published [Messager & Sanquer (1974). Mol. Cryst. Liq. Cryst. 26, 373-380]. The space group is the same as at room temperature, P21/a, but the cell parameters are integer multiples of those at room temperature, and there are three molecules in the asymmetric unit, instead of half a molecule. The phase transition is of order-disorder type and the first-order nature of this transition is established by the observation of a weak hysteresis.
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  • 89
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 399-404 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The crystal structure of Cu9Al4 has been refined on the basis of 114 independent structure factors, averaged from a set of 2416 intensity measurements with a diffractometer on a spherical crystal of 0.05 mm diameter. Graphite-monochromatized Cu Kα radiation was used. The final R value was 2.4% when corrections for absorption and extinction had been applied. Anisotropic thermal parameters were introduced and shown to be significant. The occurrence of coherently scattering antiphase domains was found to be less than I%. All equivalent reflections and Friedel pairs were recorded with graphite-monochromatized Mo Kα radiation for ten selected index combinations. Observed and calculated anomalous dispersion effects were found to match closely, indicating that incoherent twinning was also practically non-existent.
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  • 90
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 404-406 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Disposition of a monochromator crystal relative to the specimen crystal on a diffractometer, such that the respective diffraction planes are at 45°, makes knowledge of the actual value of the polarization ratio for the monochromator crystal unnecessary for the conversion of measured intensities to structure-factor values for the specimen crystal. This arrangement, therefore, avoids the uncertainty often associated with poor knowledge of the polarization ratio of monochromator crystals, and so can contribute to improved accuracy of measured structure factors.
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  • 91
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 562-574 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The estimation of the one-phase structure seminvariants of first rank is carried out in any centrosymmetric or non-centrosymmetric space group. Representations theory [Giacovazzo (1977), Acta Cryst. A33, 933-944] is suitably associated to the joint probability distribution method: the diffraction magnitudes belonging to the first and second phasing shells of any seminvariant are exploited in order to give probabilistic estimates of the seminvariant cosines. Probabilistic formulae are also derived via the method of complementary invariants.
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  • 92
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 582-584 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A general method is described for calculating the Fourier transform of a product of two Slater-type atomic orbitals located on different atomic centres. The method is approximate., but can be carried to any desired degree of accuracy.
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  • 93
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 634-634 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The results of a new method of generating `magic integers' are given. The integers are considerably smaller than those described by Main [Acta Cryst. (1977). A33, 750-757].
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  • 94
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 610-621 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The dynamical problem of X-ray Bragg diffraction from a thick (semi-infinite) crystal deformed by a uniform strain gradient (USG) is treated on the basis of the Green-Riemann function formalism. The rigorous solution of the problem is formulated by means of the Huygens-Fresnel principle. The exact Green functions are obtained in the form of the Laplace integrals suitable in physical applications. The quasi-classical and the Born (kinematical) asymptotic expansions of the Green functions are constructed as functions of the effective USG parameter B. Special attention is paid to the analysis of the wave-field propagation in a crystal with USG. The spatial harmonics Re(q) of the diffracted Green function, when Re(qB) 〈 0, as is shown, propagate within the proper 'waveguides', while the ones with Re(qB) 〉 0 are damped exponentially in the bulk of the crystal. The Taupin problem of the Bragg dynamical diffraction of the X-ray incident plane wave from a thick crystal, the lattice spacing being a linear function of the coordinate z (along the inward normal to the entrance surface) only is solved exactly in analytical form. In the latter case the waveguide nature of the propagation of the spatial harmonics inside such a crystal, provided that Re(qB) 〈 0, is clearly revealed.
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  • 95
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 637-638 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Expressions for the diffracted intensities from an aggregate of cylindrically curved crystallites with disordered lattices have been worked out. The treatment is very much similar to that of Mitra & Bhattacherjee [Acta Cryst. (1971), A27, 22-28]. The lattice disorders considered consist of layer shift and variability of interlayer spacings. Results of numerical computations have been discussed and compared with those of cylindrical crystallites without faults.
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  • 96
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 635-636 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A diffracted beam h will maintain a constant intensity on passing between the two parts of a twinned crystal if there exists at least one point operator R in the set of equivalent operators describing the boundary such that: Rh = h (1) and Rk0 = k0 (2), where k0 is the wave vector of the incident beam. For the zero beam, relation (2) becomes: Rk0 = ± k0 (2').
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  • 97
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 638-639 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In lnternationale Tabellen zur Bestimmung der Kristallstrukturen (IT) [Vol. I. (1935), Berlin: Borntraeger] Carl Hermann followed the Mallard classification into crystal systems. The 'trigonal system' did not enter the IT until 1952 - a step backwards.
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  • 98
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 640-640 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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  • 99
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 652-655 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A Bernoullian powder sample is defined as an ensemble of parallelepiped crystals where the probability of any layer being on the surface is independent of its size as well as of the number of its predecessors, although being different for the three types of layers parallel to the crystal faces. It is shown that the line profile of any reflection is given by the Lorentzian, or Cauchy, distribution I(ε) = A/(1 + K2ε2), where ε is the reciprocal coordinate measured from the peak with intensity A, and 2/K is the half-peak width, provided the average size of the crystals is at least of the order of 10 unit cells along each of the three edges.
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  • 100
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 648-651 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Standard density basis functions for hydrogen and the first-row atoms have been converted to K-shell and L- shell scattering factors. With the K shell fixed at two electrons, these scattering factors have been used for atomic-charge analysis of X-ray structure factors by the method of least squares. Results for cyanuric acid and uracil are given. The net charges for these cyclic amides are in reasonable agreement. It is recommended that scattering factors here be used for atomic-charge analysis of first-row atoms in routine structure refinements of chemically related molecular crystals.
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