Interaction of carbon with microstructural defects in a W-Re matrix: An ab initio assessment

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Interaction of carbon with microstructural defects in a W-Re matrix: An ab initio assessment. / Bakaev, Alexander; Zinovev, Aleksandr; Terentyev, Dmitry; Bonny, Giovanni; Yin, Chao; Castin, Nicolas; Mastrikov, Yuri.

In: Journal of Applied Physics, Vol. 126, No. 7, 075110, 19.08.2019, p. 1-17.

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@article{83a2aaf10e59482eae4143a87355f1e7,
title = "Interaction of carbon with microstructural defects in a W-Re matrix: An ab initio assessment",
abstract = "The interaction of carbon atoms with point defects and the core of edge and screw dislocations with Burgers vector a0=2h111i in W and a W-Re matrix is studied by means of ab initio calculations. The structure and energetics of the ground-state atomic configurations are presented and rationalized. It is found that di-vacancies, which are thermally unstable in pure W according to the state-of-the-art ab initio calculations, can nucleate at C and Re-C complexes, which fill the gap in the explanation of the emergence of nanovoids observed experimentally under irradiation. Also, on the basis of the recent experimental evidence and our calculations, the temperature ranges for the manifestation of the yield drop phenomenon, which is related to the obstruction of dislocation motion due to their decoration by impurities such as carbon, are revealed.",
keywords = "Rhenium, Crystallographic defects, Plasticity, Carbon, Ab-initio methods, Atomic structure, Transition metals, Tungsten, Density functional theory, Molecular geometry",
author = "Alexander Bakaev and Aleksandr Zinovev and Dmitry Terentyev and Giovanni Bonny and Chao Yin and Nicolas Castin and Yuri Mastrikov",
note = "Score=10",
year = "2019",
month = "8",
day = "19",
doi = "10.1063/1.5094441",
language = "English",
volume = "126",
pages = "1--17",
journal = "Journal of Applied Physics",
issn = "0021-8979",
publisher = "AIP - American Institute of Physics",
number = "7",

}

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TY - JOUR

T1 - Interaction of carbon with microstructural defects in a W-Re matrix: An ab initio assessment

AU - Bakaev, Alexander

AU - Zinovev, Aleksandr

AU - Terentyev, Dmitry

AU - Bonny, Giovanni

AU - Yin, Chao

AU - Castin, Nicolas

AU - Mastrikov, Yuri

N1 - Score=10

PY - 2019/8/19

Y1 - 2019/8/19

N2 - The interaction of carbon atoms with point defects and the core of edge and screw dislocations with Burgers vector a0=2h111i in W and a W-Re matrix is studied by means of ab initio calculations. The structure and energetics of the ground-state atomic configurations are presented and rationalized. It is found that di-vacancies, which are thermally unstable in pure W according to the state-of-the-art ab initio calculations, can nucleate at C and Re-C complexes, which fill the gap in the explanation of the emergence of nanovoids observed experimentally under irradiation. Also, on the basis of the recent experimental evidence and our calculations, the temperature ranges for the manifestation of the yield drop phenomenon, which is related to the obstruction of dislocation motion due to their decoration by impurities such as carbon, are revealed.

AB - The interaction of carbon atoms with point defects and the core of edge and screw dislocations with Burgers vector a0=2h111i in W and a W-Re matrix is studied by means of ab initio calculations. The structure and energetics of the ground-state atomic configurations are presented and rationalized. It is found that di-vacancies, which are thermally unstable in pure W according to the state-of-the-art ab initio calculations, can nucleate at C and Re-C complexes, which fill the gap in the explanation of the emergence of nanovoids observed experimentally under irradiation. Also, on the basis of the recent experimental evidence and our calculations, the temperature ranges for the manifestation of the yield drop phenomenon, which is related to the obstruction of dislocation motion due to their decoration by impurities such as carbon, are revealed.

KW - Rhenium

KW - Crystallographic defects

KW - Plasticity

KW - Carbon

KW - Ab-initio methods

KW - Atomic structure

KW - Transition metals

KW - Tungsten

KW - Density functional theory

KW - Molecular geometry

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/35532043

U2 - 10.1063/1.5094441

DO - 10.1063/1.5094441

M3 - Article

VL - 126

SP - 1

EP - 17

JO - Journal of Applied Physics

JF - Journal of Applied Physics

SN - 0021-8979

IS - 7

M1 - 075110

ER -

ID: 5613951