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First-Principles Total Energy Study of NbCr2 + V Laves Phase Ternary System

Published online by Cambridge University Press:  10 February 2011

Alim Ormeci
Affiliation:
Koc University, Istinye 80860, Istanbul, Trkey
S. P. Chen
Affiliation:
Los Alamos National Loratory Los, Alamos, New Mexico 87545, USA
John M. Wills
Affiliation:
Los Alamos National Loratory Los, Alamos, New Mexico 87545, USA
R. C. Albers
Affiliation:
Los Alamos National Loratory Los, Alamos, New Mexico 87545, USA
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Abstract

The C15 NbCr2 + V Laves phase ternary system is studied by using a first-principles, self-consistent, full-potential total energy method. Equilibrium lattice parameters, cohesive energies, density of states and formation energies of substitutional defects are calculated. Results of all these calculations show that in the C15 NbCr2 + V compounds, V atoms substitute Cr atoms only.

Type
Research Article
Copyright
Copyright © Materials Research Society 1999

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