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

G. Bonny; A. Bakaev; D. Terentyev; Yu A. Mastrikov

doi:10.1016/j.scriptamat.2016.09.039

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

G. Bonny^*
, A. Bakaev
, D. Terentyev
, Yu A. Mastrikov

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

Belgian Nuclear Research Center

Research output: Contribution to journal › Article › peer-review

31 Citations (Scopus)

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 bulk modulus and Re concentration and between shear modulus and formation enthalpy. The results are used to parameterize a sublattice model with 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 the W-Re alloy.

Original language	English
Pages (from-to)	45-48
Number of pages	4
Journal	Scripta Materialia
Volume	128
DOIs	https://doi.org/10.1016/j.scriptamat.2016.09.039
Publication status	Published - 1 Feb 2017

Keywords

Density functional theory
Elastic constants
Sigma phase
Sublattice model

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10.1016/j.scriptamat.2016.09.039

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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 bulk modulus and Re concentration and between shear modulus and formation enthalpy. The results are used to parameterize a sublattice model with 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 the W-Re alloy.",

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

author = "G. Bonny and A. Bakaev and D. Terentyev and Mastrikov, \{Yu A.\}",

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T1 - Elastic properties of the sigma W-Re phase

T2 - A first principles investigation

AU - Bonny, G.

AU - Bakaev, A.

AU - Terentyev, D.

AU - Mastrikov, Yu A.

PY - 2017/2/1

Y1 - 2017/2/1

N2 - 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 bulk modulus and Re concentration and between shear modulus and formation enthalpy. The results are used to parameterize a sublattice model with 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 the W-Re alloy.

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 bulk modulus and Re concentration and between shear modulus and formation enthalpy. The results are used to parameterize a sublattice model with 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 the W-Re alloy.

KW - Density functional theory

KW - Elastic constants

KW - Sigma phase

KW - Sublattice model

UR - https://www.scopus.com/pages/publications/84991715074

U2 - 10.1016/j.scriptamat.2016.09.039

DO - 10.1016/j.scriptamat.2016.09.039

M3 - Article

AN - SCOPUS:84991715074

SN - 1359-6462

VL - 128

SP - 45

EP - 48

JO - Scripta Materialia

JF - Scripta Materialia

ER -

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

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Keywords

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