ISSN:
1573-4900
Keywords:
Alloys
;
Coherent potential approximation
;
Electronic structure
;
Ground state
;
Phase diagrams
;
Phase stability
;
Total energies
Source:
Springer Online Journal Archives 1860-2000
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
Abstract The program entitled Accelerated Supercomputer Initiative (ASCI) aims at the utilization of state-of-the-art computational architecture for the study and simulation of materials properties relevant to the enduring stockpile. In order to carry out these calculations, it is necessary to have in hand a well-developed theoretical understanding of the corresponding computational algorithms. In this paper, we review some central elements of such theoretical developments as they relate to the study of phase stability of metallic alloys. These developments are based on the determination of the electronic structure of the alloys and related properties, such as total energies at zero temperature (ground-state energies). Parameters extracted from such calculations are then used to carry out the study of thermodynamic quantities such as ordering tendencies of the alloys and concentration–temperature–pressure phase diagrams. The results of numerical calculations carried out with respect to alloys of the transition metals are used to illustrate the methodology described here. When the methodology is extended to the materials of relevance to the stockpile it becomes evident that the difficulties of its numerical implementation increase rapidly, soon demanding the capabilities of massively parallel architectures and large memory capacity, thus being ideally suited for the framework of ASCI.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1008611409150
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