Hostname: page-component-745bb68f8f-g4j75 Total loading time: 0 Render date: 2025-01-15T01:04:35.445Z Has data issue: false hasContentIssue false
  • English
  • Français

Ground State Properties of the Ai-Ti System

Published online by Cambridge University Press:  28 February 2011

Prabhakar P. Singh ,
Mark Asta ,
Didier deFontaine  and
Mark van Schilfgaarde
Prabhakar P. Singh
Affiliation:
Dept. of Materials Science and Mineral Engineering, University of California, Berkeley, CA
Mark Asta
Affiliation:
Dept. of Physics, University of California, Berkeley, CA
Didier deFontaine
Affiliation:
Dept. of Materials Science and Mineral Engineering, University of California, Berkeley, CA
Mark van Schilfgaarde
Affiliation:
SRI, Menlo Park, CA
Get access

Abstract

Ground state structural energies and lattice constants of Al-Ti system have been studied using the linear muffin-tin orbital (LMTO) method. In particular, we examine the effects of various approximations for the potential on the structural energies of low-symmetry compounds such as Al3Ti. In order to stabilize Al3Ti, in the atomic sphere approximation, the Muffin-Tin correction is essential although the resulting c/a is 10% too large. The lattice constants calculated with the full-potential LMTO method are in complete agreement with experiments, indicating the importance of non-sphericity of the potential for low-symmetry systems.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 186: Symposium I – Alloy Phase Stability and Design , 1990 , 41
Copyright
Copyright © Materials Research Society 1991

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1. Andersen, O. K. and Jepsen, O., Phys. Rev. Lett. 53, 2571 (1984); O. K. Andersen, O. Jepsen, and D. Glbtzel, in Highlights of Condensed Matter Theory, edited by F. Bassani, F. Fumi, and M. P. Tosi (North-Holland, New York,1985); O. K. Andersen, O. Jepsen, and M. Sob, in Electronic Band Structure and its Applications, edited by M. Yussouff (Springer-Verlag, Berlin, 1987) p. 1.Google Scholar
2. Skriver, H. L., The LMTO Method (Springer-Verlag, Berlin,1984).Google Scholar
3. Schilfgaarde, Mark van, unpublished.Google Scholar
4. Asta, Mark et al. , these proceedings.Google Scholar
5. Singh, Prabhakar P. and Dy, Kian S., D, Z. Phys., to be published.Google Scholar
6. Singh, Prabhakar P., Ph. D. Thesis, University of North Carolina at Chapel Hill, 1989 (unpublished);Google Scholar
7. Christensen, N. E. and Satpathy, S., Phys. Rev. Lett., 55, 600 (1985).Google Scholar
8. Nicholson, D. M. et al. , Mat. Res. Soc. Sym. Proc. v133, pp. 17–22.Google Scholar