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

Giovanni Bonny; Alexander Bakaev; Dmitry Terentyev; Yuri Mastrikov

doi:10.1016/j.scriptamat.2016.09.039

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

Giovanni Bonny, Alexander Bakaev, Dmitry Terentyev, Yuri Mastrikov

Research output › peer-review

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.

Original language	English
Pages (from-to)	45
Number of pages	48
Journal	Scripta Materialia
Volume	128
DOIs	https://doi.org/10.1016/j.scriptamat.2016.09.039
State	Published - 29 Sep 2016

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Cite this

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title = "Elastic properties of the sigma W-Re phase: A first principles investigation",

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.",

keywords = "Sigma phase, Elastic constants, Density functional theory, Sublattice model",

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AU - Bonny, Giovanni

AU - Bakaev, Alexander

AU - Terentyev, Dmitry

AU - Mastrikov, Yuri

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AB - 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.

KW - Sigma phase

KW - Elastic constants

KW - Density functional theory

KW - Sublattice model

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