Thermal expansion coefficient of WRe alloys from first principles

Thermal expansion coefficient of WRe alloys from first principles We calculate the coefficient of thermal expansion (CTE) in tungsten-rhenium random alloys for Re concentrations between 0% and 50% and for temperatures up to 2400 K by employing the quasiharmonic approximation within the ab initio framework of density functional theory. We treat chemical disorder by the virtual crystal approximation and compute the phonon density of states at two levels of sophistication. While the traditional Debye-Grüneisen (DG) model fails to account for the experimentally observed increase in CTE upon Re addition for concentrations above 10% Re, explicit phonon calculations within density functional perturbation theory lead to an overall good agreement with experiment. Thereby we identify the pronounced phonon softening and anisotropy between transversal and longitudinal modes in W-Re to be responsible for the breakdown of the DG model. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Thermal expansion coefficient of WRe alloys from first principles

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Thermal expansion coefficient of WRe alloys from first principles

Abstract

We calculate the coefficient of thermal expansion (CTE) in tungsten-rhenium random alloys for Re concentrations between 0% and 50% and for temperatures up to 2400 K by employing the quasiharmonic approximation within the ab initio framework of density functional theory. We treat chemical disorder by the virtual crystal approximation and compute the phonon density of states at two levels of sophistication. While the traditional Debye-Grüneisen (DG) model fails to account for the experimentally observed increase in CTE upon Re addition for concentrations above 10% Re, explicit phonon calculations within density functional perturbation theory lead to an overall good agreement with experiment. Thereby we identify the pronounced phonon softening and anisotropy between transversal and longitudinal modes in W-Re to be responsible for the breakdown of the DG model.
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Publisher
The American Physical Society
Copyright
Copyright © ©2017 American Physical Society
ISSN
1098-0121
eISSN
1550-235X
D.O.I.
10.1103/PhysRevB.96.035148
Publisher site
See Article on Publisher Site

Abstract

We calculate the coefficient of thermal expansion (CTE) in tungsten-rhenium random alloys for Re concentrations between 0% and 50% and for temperatures up to 2400 K by employing the quasiharmonic approximation within the ab initio framework of density functional theory. We treat chemical disorder by the virtual crystal approximation and compute the phonon density of states at two levels of sophistication. While the traditional Debye-Grüneisen (DG) model fails to account for the experimentally observed increase in CTE upon Re addition for concentrations above 10% Re, explicit phonon calculations within density functional perturbation theory lead to an overall good agreement with experiment. Thereby we identify the pronounced phonon softening and anisotropy between transversal and longitudinal modes in W-Re to be responsible for the breakdown of the DG model.

Journal

Physical Review BAmerican Physical Society (APS)

Published: Jul 26, 2017

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