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

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Elastic properties of the sigma W-Re phase: A first principles investigation. / Bonny, Giovanni; Bakaev, Alexander; Terentyev, Dmitry; Mastrikov, Yuri.

In: Scripta Materialia, Vol. 128, 29.09.2016, p. 45.

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@article{63b4fe612679456a9506f59a1cfcdc01,
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",
author = "Giovanni Bonny and Alexander Bakaev and Dmitry Terentyev and Yuri Mastrikov",
note = "Score=10",
year = "2016",
month = sep,
day = "29",
doi = "10.1016/j.scriptamat.2016.09.039",
language = "English",
volume = "128",
pages = "45",
journal = "Scripta Materialia",
issn = "1359-6462",
publisher = "Elsevier",

}

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TY - JOUR

T1 - Elastic properties of the sigma W-Re phase: A first principles investigation

AU - Bonny, Giovanni

AU - Bakaev, Alexander

AU - Terentyev, Dmitry

AU - Mastrikov, Yuri

N1 - Score=10

PY - 2016/9/29

Y1 - 2016/9/29

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 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.

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

UR - http://ecm.sckcen.be/OTCS/llisapi.dll?func=ll&objId=20416315&objaction=overview&tab=1

U2 - 10.1016/j.scriptamat.2016.09.039

DO - 10.1016/j.scriptamat.2016.09.039

M3 - Article

VL - 128

SP - 45

JO - Scripta Materialia

JF - Scripta Materialia

SN - 1359-6462

ER -

ID: 1698574