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

A. Bakaev; A. Zinovev; D. Terentyev; G. Bonny; C. Yin; N. Castin; Yu A. Mastrikov; E. E. Zhurkin

doi:10.1063/1.5094441

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

A. Bakaev^*
, A. Zinovev
, D. Terentyev
, G. Bonny
, C. Yin
, N. Castin
, Yu A. Mastrikov
, E. E. Zhurkin

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

Belgian Nuclear Research Center
Peter the Great St. Petersburg Polytechnic University
Université catholique de Louvain

Research output: Contribution to journal › Article › peer-review

23 Citations (Scopus)

Abstract

The

Original language	English
Article number	075110
Journal	Journal of Applied Physics
Volume	126
Issue number	7
DOIs	https://doi.org/10.1063/1.5094441
Publication status	Published - 21 Aug 2019

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note = "Publisher Copyright: {\textcopyright} 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. {\textcopyright} 2019 Author(s).",

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T2 - An ab initio assessment

AU - Bakaev, A.

AU - Zinovev, A.

AU - Terentyev, D.

AU - Bonny, G.

AU - Yin, C.

AU - Castin, N.

AU - Mastrikov, Yu A.

AU - Zhurkin, E. E.

N1 - Publisher Copyright: © 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. © 2019 Author(s).

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

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