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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 2651-2658 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A formalism for obtaining the zero-temperature structure of monocomponent solids in the grand-canonical ensemble is developed. The new methodology, grand-canonical simulated quenching, is validated by simulating systems initially containing a vacancy and an interstitial. As a first application, the reconstruction of a high-angle twist grain boundary in fcc Cu is investigated.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 7562-7568 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It is shown that an analysis of the dynamics of a classical solid's constituent particles can be used to accurately calculate its "absolute'' free energy and entropy. We validate the method by calculating the free energy and entropy of a defect-free, Lennard-Jones crystal and then comparing these results with those determined by applying an independent integration method. The relation between this "mechanical'' (as opposed to "ensemble'') method and other methods is discussed.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1454-1464 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We outline a new methodology for the calculation of the Helmholtz and the Gibbs free energies from a cumulant analysis of the internal-energy and enthalpy distribution functions obtained from a Monte Carlo simulation at a single temperature. It is validated from a comparison of the free energies calculated for a perfect crystal by using this approach with the free energy calculated from a temperature-integration scheme. The new method allows the calculation of the free energy at all temperatures up to melting from a single Monte Carlo simulation at one temperature only. Thus, it is approximately 3–6 times more computationally efficient than a temperature- integration scheme. By comparing the two methods for an inhomogeneous system containing grain boundaries, we investigate the effects of the distribution of local strain on the free energy; for the superlattice of twist grain boundaries studied here, the effects are found to be small.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 7993-7997 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A method for calculating the density of states of a system directly from its trajectory in phase space is described. As a specific example, the method is applied to the Monte Carlo simulation of a two-dimensional Ising model. The energy distribution function is calculated from the density of states and the associated Helmholtz free energy per spin is calculated for various system sizes and temperatures and shown to be in excellent agreement with the exact results.
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  • 5
    Electronic Resource
    Electronic Resource
    Malden, USA : Blackwell Science Inc
    Journal of the American Ceramic Society 88 (2005), S. 0 
    ISSN: 1551-2916
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: The effect of iron and iron/yttrium codoping on the densification and grain growth of ultra high-purity (99.995%) fine-grained alumina has been studied. The experiments were carried out under both oxidizing (flowing air) and reducing conditions (N2/H2 mixture, pO2∼5.1 × 10−14). For studies carried out in air, relative to undoped alumina, the addition of 1000 ppm Fe was found to reduce the densification rate by a factor of 5 and also retard the grain growth rate. This result, which was consistent with tensile creep data obtained in a separate study, was attributed to the retardation of grain-boundary diffusive processes by segregating Fe(III) ions. In contrast, under reducing conditions the 1000 ppm Fe- doped samples exhibited an increase in the densification rate of 2.5 orders of magnitude over that of the undoped samples. In the case of the codoped compositions (1000 ppm Fe/1000 ppm Y), for heat treatment in air, the densification behavior did not differ significantly from that of samples singly doped with Y (1000 ppm). However, under reducing conditions, the presence of the Fe2+ in the samples appeared to compensate for the retarding effect of the yttrium, such that the densification rate of the codoped samples was comparable with that of the undoped material. A mechanism based on compensating point defects is invoked to rationalize the more rapid kinetics under reducing conditions.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Westerville, Ohio : American Ceramics Society
    Journal of the American Ceramic Society 81 (1998), S. 0 
    ISSN: 1551-2916
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Oversized dopant ions such as yttrium and lanthanum segregate to grain boundaries and reduce the tensile creep rate of α-Al2 O3 by 2-3 orders of magnitude. One explanation for this behavior is that the oversized segregants give rise to a “site-blocking” effect for grain boundary diffusion. It has also been speculated that the dopant ions modify the grain boundary structure in alumina and reduce the creep rate by promoting the formation of special (e.g., coincidence site lattice (CSL)) grain boundaries. In order to test the latter hypothesis, we have used electron backscattered Kikuchi diffraction to characterize the misorientation and special grain boundary distribution for undoped and 1000-ppm-yttrium-doped alumina. The results show that the grain boundary structure in alumina (as characterized by the frequency of selected CSLs and misorientation distribution) was not significantly changed by the addition of yttrium, indicating that creep retardation results mainly from site-blocking.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 84 (1998), S. 5843-5854 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: It is generally recognized that proper quantification of microstructural behavior is necessary for the optimization of materials properties. In the specific case of polycrystalline thin films, transmission electron microscopy (TEM) is required for microstructural interrogation due to the small (nm–μm) inherent length scales in these systems. While a meaningful study requires large grain populations, typical data sets are relatively small due to the need for human interpretation of the contrast in TEM micrographs. To overcome this limitation, a general methodology has been developed to fully automate the grain boundary identification procedure by using a combination of both conventional and newly developed image processing algorithms to extract and combine information from multiple, optimized TEM micrographs. This technique has been validated by systematically analyzing microstructures of thin Al films, as obtained from TEM micrographs, and comparing these results with those obtained by a conventional, manual approach. Indeed, a statistical analysis shows that the agreement between these two methods is quite good. We further show that based upon a large population (8185 grains) one can estimate the number of grains required to draw meaningful conclusions about this microstructure. While the emphasis of this work is on TEM image processing, the techniques developed here are expected to be sufficiently general and flexible so as to be applicable to other (e.g., focused-ion beam) microscopies. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Palo Alto, Calif. : Annual Reviews
    Annual Review of Materials Research 32 (2002), S. 195-217 
    ISSN: 1531-7331
    Source: Annual Reviews Electronic Back Volume Collection 1932-2001ff
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract Various methods for calculating the free energies of fluids, solids, and discrete spin systems are reviewed with particular emphasis on applications relevant in materials science. First, traditional methodologies based on harmonic approximations and thermodynamic integration are examined to highlight the workings of these very useful and robust techniques. Several newer and more specialized strategies are then discussed to provide a snapshot of current practices. Our aim here is to compare and contrast several related techniques and to provide an assessment of their relative strengths.
    Type of Medium: Electronic Resource
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  • 9
    Publication Date: 1992-08-15
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
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  • 10
    Publication Date: 2009-08-15
    Print ISSN: 0021-8979
    Electronic ISSN: 1089-7550
    Topics: Physics
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