Skip to main content
Journal cover image

Properties of ordered intermetallic alloys: first-principles and approximate methods

Publication ,  Journal Article
Mehl, MJ; Singh, DJ; Papaconstantopoulos, DA
Published in: Materials Science and Engineering A
October 1, 1993

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

Published In

Materials Science and Engineering A

DOI

ISSN

0921-5093

Publication Date

October 1, 1993

Volume

170

Issue

1-2

Start / End Page

49 / 57

Related Subject Headings

  • Materials
  • 4017 Mechanical engineering
  • 4016 Materials engineering
  • 0913 Mechanical Engineering
  • 0912 Materials Engineering
  • 0910 Manufacturing Engineering
 

Citation

APA
Chicago
ICMJE
MLA
NLM
Mehl, M. J., Singh, D. J., & Papaconstantopoulos, D. A. (1993). Properties of ordered intermetallic alloys: first-principles and approximate methods. Materials Science and Engineering A, 170(1–2), 49–57. https://doi.org/10.1016/0921-5093(93)90368-O
Mehl, M. J., D. J. Singh, and D. A. Papaconstantopoulos. “Properties of ordered intermetallic alloys: first-principles and approximate methods.” Materials Science and Engineering A 170, no. 1–2 (October 1, 1993): 49–57. https://doi.org/10.1016/0921-5093(93)90368-O.
Mehl MJ, Singh DJ, Papaconstantopoulos DA. Properties of ordered intermetallic alloys: first-principles and approximate methods. Materials Science and Engineering A. 1993 Oct 1;170(1–2):49–57.
Mehl, M. J., et al. “Properties of ordered intermetallic alloys: first-principles and approximate methods.” Materials Science and Engineering A, vol. 170, no. 1–2, Oct. 1993, pp. 49–57. Scopus, doi:10.1016/0921-5093(93)90368-O.
Mehl MJ, Singh DJ, Papaconstantopoulos DA. Properties of ordered intermetallic alloys: first-principles and approximate methods. Materials Science and Engineering A. 1993 Oct 1;170(1–2):49–57.
Journal cover image

Published In

Materials Science and Engineering A

DOI

ISSN

0921-5093

Publication Date

October 1, 1993

Volume

170

Issue

1-2

Start / End Page

49 / 57

Related Subject Headings

  • Materials
  • 4017 Mechanical engineering
  • 4016 Materials engineering
  • 0913 Mechanical Engineering
  • 0912 Materials Engineering
  • 0910 Manufacturing Engineering