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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
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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

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