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RESEARCH PRODUCT
Elastic properties of the sigma W-Re phase: A first principles investigation
Yu. A. MastrikovGiovanni BonnyD. TerentyevAlexander Bakaevsubject
010302 applied physicsBulk modulusMaterials scienceMechanical EngineeringEnthalpyMetals and AlloysThermodynamicsSigma02 engineering and technologyFunction (mathematics)021001 nanoscience & nanotechnologyCondensed Matter Physics01 natural sciencesShear modulusMechanics of MaterialsPhase (matter)0103 physical sciencesGeneral Materials ScienceDensity functional theory0210 nano-technologyMixing (physics)description
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-02-01 | Scripta Materialia |