6533b872fe1ef96bd12d2f79

RESEARCH PRODUCT

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

G. BonnyEvgeny E. ZhurkinD. TerentyevAlexander BakaevAleksandr ZinovevYu. A. MastrikovNicolas CastinChao Yin

subject

010302 applied physicsMaterials scienceNucleationAb initiochemistry.chemical_elementGeneral Physics and Astronomy02 engineering and technologyTungsten021001 nanoscience & nanotechnology01 natural sciencesCrystallographic defectMolecular physicsCondensed Matter::Materials SciencechemistryImpurityAb initio quantum chemistry methods0103 physical sciencesDislocation0210 nano-technologyBurgers vector

description

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.

10.1063/1.5094441https://hdl.handle.net/2078.1/219652