
Properties of ordered intermetallic alloys: first-principles and approximate methods
Intermetallic alloys which can be made ductile at low temperatures and strong at high temperatures are of great value as materials for current and future high technology applications. Computational physics is a useful tool for locating candidate materials. The current generation of first-principles techniques can be used to study ordered phases of candidate materials. The results of these calculations may be used to construct highly accurate model potentials which can then be used to study systems containing thousands of atoms, including impurities, voids, defects and cracks. First-principles calculations are used to compute the elastic constants of a wide range of monatomic metals and ordered binary intermetallic alloys. The results are usually within 10% of the experimentally determined values. We also examine some of the high melting temperature A15 compounds. Total energy calculations for a simplified model of an antiphase boundary are presented. These results can be used to calibrate model potentials for use in studying the energy of isolated defects. Finally, we study the possibility of using the Harris functional to speed total energy calculations. © 1993.
Duke Scholars
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- Materials
- 4017 Mechanical engineering
- 4016 Materials engineering
- 0913 Mechanical Engineering
- 0912 Materials Engineering
- 0910 Manufacturing Engineering
Citation

Published In
DOI
ISSN
Publication Date
Volume
Issue
Start / End Page
Related Subject Headings
- Materials
- 4017 Mechanical engineering
- 4016 Materials engineering
- 0913 Mechanical Engineering
- 0912 Materials Engineering
- 0910 Manufacturing Engineering