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

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  • IPUL - Institute of Physics of University of Latvia

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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.


Original languageEnglish
Article number075110
Pages (from-to)1-17
Number of pages17
JournalJournal of Applied Physics
Issue number7
Publication statusPublished - 19 Aug 2019


  • Rhenium, Crystallographic defects, Plasticity, Carbon, Ab-initio methods, Atomic structure, Transition metals, Tungsten, Density functional theory, Molecular geometry

ID: 5613951