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

The interaction of carbon atoms with point defects and the core of edge and screw dislocations with Burgers vector a 0 / 2 ⟨ 111 ⟩ 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 rationaliz...

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Bibliographic Details
Published in:Journal of applied physics 2019-08, Vol.126 (7)
Main Authors: Bakaev, A., Zinovev, A., Terentyev, D., Bonny, G., Yin, C., Castin, N., Mastrikov, Yu. A., Zhurkin, E. E.
Format: Article
Language:English
Subjects:
Applied physics
Burgers vector
Carbon
Divacancies
Mathematical analysis
Matrix methods
Point defects
Screw dislocations
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Summary:The interaction of carbon atoms with point defects and the core of edge and screw dislocations with Burgers vector a 0 / 2 ⟨ 111 ⟩ 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.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.5094441