Open AccessFirst principles total energy study of NbCr{sub 2} + V Laves phase ternary system
Author(s) -
Alim Ormeci,
S P Chen,
J M Wills,
R. C. Albers
Publication year - 1999
Language(s) - English
Resource type - Reports
DOI - 10.2172/334295
Subject(s) - laves phase , ternary operation , total energy , lattice (music) , ternary numeral system , materials science , atomic physics , thermodynamics , chemistry , metallurgy , intermetallic , physics , computer science , psychology , alloy , programming language , displacement (psychology) , acoustics , psychotherapist
The C15 NbCr{sub 2} + 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 NbCr{sub 2} + V compounds, V atoms substitute Cr atoms only