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First-Principles Calculations of Electronic Structure and Structural Properties for MoV, MoNb, and MoTa

Published online by Cambridge University Press:  21 March 2011

R. de Coss ,
A. Aguayo  and
G. Murrieta
R. de Coss
Affiliation:
Departamento de Física Aplicada, CINVESTAV-Mérida, A.P. 73 Cordemex 97310, Mérida, MEXICO.
A. Aguayo
Affiliation:
Departamento de Física Aplicada, CINVESTAV-Mérida, A.P. 73 Cordemex 97310, Mérida, MEXICO.
G. Murrieta
Affiliation:
Departamento de Física Aplicada, CINVESTAV-Mérida, A.P. 73 Cordemex 97310, Mérida, MEXICO.
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Abstract

First-principles total-energy electronic structure calculations based on the full-potential linearized augmented plane wave (LAPW) method have been used to study the electronic and elastic properties of MoV, MoNb, and MoTa with the B2 (CsCl) estructure. From the calculated values for the bulk modulus we have determined the melting temperature using an empirical correlation. The chemical bond and the electronic structure around the Fermi level are analyzed. In particular, we found that MoTa which have the experimental determined highest melting point of the studied materials, present the largest bulk modulus and the highest degree of covalence bonding of these intermetallic compounds.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 646 , 2000 , N5.33.1
Copyright
Copyright © Materials Research Society 2001

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