Elastic properties of the sigma W-Re phase: A first principles investigation

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  • IPUL - Institute of Physics of University of Latvia

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Abstract

We perform density functional theory (DFT) calculations to obtain the formation enthalpy and six independent elastic constants for the 32 possible occupations of the five non-equivalent sites of the σ-phase. The obtained results suggest linear correlation between bulkmodulus and Re concentration and between shearmodulus and formation enthalpy. The results are used to parameterize a sublattice modelwith ideal mixing on each sublattice for the free energy and elastic constants. The model allows one to predict the equilibrium composition on each sublattice and hence elastic constants as a function of global Re concentration and temperature of theW-Re alloy.

Details

Original languageEnglish
Pages (from-to)45
Number of pages48
JournalScripta Materialia
Volume128
DOIs
Publication statusPublished - 29 Sep 2016

Keywords

  • Sigma phase, Elastic constants, Density functional theory, Sublattice model

ID: 1698574