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Ab Initio Calculations of Structural Energetics of Transition-Metal Aluminides and Silicides

Published online by Cambridge University Press:  26 February 2011

A. E. Carlsson  and
P. J. Meschter
A. E. Carlsson
Affiliation:
Department of Physics, Washington University, St. Louis, MO 63130
P. J. Meschter
Affiliation:
McDonnell Douglas Research Labs, P. O. Box 516, St. Louis, MO 63166
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Abstract

Total energies of binary and ternary -metral trialminides in the L12DO22 Do23Structures and binary Transition- metal disilicides in the C1lb, C40, C54, and C49 structures have been obtained by ab initio band-structure calculations. In aluminides the tetragonal Do22 and Do23 structures are stabilized relative to cubic L12P and in silicides the hexagonal C40 structure is stabilized relative to orthorhombic C54 and tetragonal C11b relative to C40, as the transition-metal d-electron count increases. The observed easier stabilization of L12 in Ti(AI,Fe) 3 relative to Nb(AI,Fe)is justified by the calculations. Location of the Fermi level in a quasigap in the density of states distribution rationalizes the observed structural stabilities in aluminides but not in silicides.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 213: Symposium Q – High-Temperature Ordered Intermetallic Alloys IV , 1990 , 19
Copyright
Copyright © Materials Research Society 1991

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References

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