Interatomic potential to study plastic deformation in tungsten-rhenium alloys

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Interatomic potential to study plastic deformation in tungsten-rhenium alloys. / Bonny, Giovanni; Bakaev, Alexander; Terentyev, Dmitry; Mastrikov, Yuri.

In: Journal of Applied Physics, Vol. 121, 165107, 01.01.2017.

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@article{a9078dded0f047af8b4bdc766d4cd9fb,
title = "Interatomic potential to study plastic deformation in tungsten-rhenium alloys",
abstract = "In this work, an interatomic potential for the W-Re system is fitted and benchmarked against experimental and density functional theory (DFT) data, of which part are generated in this work. Having in mind studies related to the plasticity of W-Re alloys under irradiation, emphasis is put on fitting point-defect properties, elastic constants, and dislocation properties. The developed potential can reproduce the mechanisms responsible for the experimentally observed softening, i.e., decreasing shear moduli, decreasing Peierls barrier, and asymmetric screw dislocation core structure with increasing Re content in W-Re solid solutions. In addition, the potential predicts elastic constants in reasonable agreement with DFT data for the phases forming non-coherent precipitates (r- and v-phases) in W-Re alloys. In addition, the mechanical stability of the different experimentally observed phases is verified in the temperature range of interest (700–1500 K). As a conclusion, the presented potential provides an excellent tool to study plasticity in W-Re alloys at the atomic level.",
keywords = "Density functional theory, grain boundaries, elastic moduli, solid solutions, equations of state",
author = "Giovanni Bonny and Alexander Bakaev and Dmitry Terentyev and Yuri Mastrikov",
note = "Score=10",
year = "2017",
month = "1",
day = "1",
doi = "10.1063/1.4982361",
language = "English",
volume = "121",
journal = "Journal of Applied Physics",
issn = "0021-8979",
publisher = "AIP - American Institute of Physics",

}

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TY - JOUR

T1 - Interatomic potential to study plastic deformation in tungsten-rhenium alloys

AU - Bonny, Giovanni

AU - Bakaev, Alexander

AU - Terentyev, Dmitry

AU - Mastrikov, Yuri

N1 - Score=10

PY - 2017/1/1

Y1 - 2017/1/1

N2 - In this work, an interatomic potential for the W-Re system is fitted and benchmarked against experimental and density functional theory (DFT) data, of which part are generated in this work. Having in mind studies related to the plasticity of W-Re alloys under irradiation, emphasis is put on fitting point-defect properties, elastic constants, and dislocation properties. The developed potential can reproduce the mechanisms responsible for the experimentally observed softening, i.e., decreasing shear moduli, decreasing Peierls barrier, and asymmetric screw dislocation core structure with increasing Re content in W-Re solid solutions. In addition, the potential predicts elastic constants in reasonable agreement with DFT data for the phases forming non-coherent precipitates (r- and v-phases) in W-Re alloys. In addition, the mechanical stability of the different experimentally observed phases is verified in the temperature range of interest (700–1500 K). As a conclusion, the presented potential provides an excellent tool to study plasticity in W-Re alloys at the atomic level.

AB - In this work, an interatomic potential for the W-Re system is fitted and benchmarked against experimental and density functional theory (DFT) data, of which part are generated in this work. Having in mind studies related to the plasticity of W-Re alloys under irradiation, emphasis is put on fitting point-defect properties, elastic constants, and dislocation properties. The developed potential can reproduce the mechanisms responsible for the experimentally observed softening, i.e., decreasing shear moduli, decreasing Peierls barrier, and asymmetric screw dislocation core structure with increasing Re content in W-Re solid solutions. In addition, the potential predicts elastic constants in reasonable agreement with DFT data for the phases forming non-coherent precipitates (r- and v-phases) in W-Re alloys. In addition, the mechanical stability of the different experimentally observed phases is verified in the temperature range of interest (700–1500 K). As a conclusion, the presented potential provides an excellent tool to study plasticity in W-Re alloys at the atomic level.

KW - Density functional theory

KW - grain boundaries

KW - elastic moduli

KW - solid solutions

KW - equations of state

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/26187419

U2 - 10.1063/1.4982361

DO - 10.1063/1.4982361

M3 - Article

VL - 121

JO - Journal of Applied Physics

JF - Journal of Applied Physics

SN - 0021-8979

M1 - 165107

ER -

ID: 3068499