0000000000866662
AUTHOR
Alexander Bakaev
Elastic properties of the sigma W-Re phase: A first principles investigation
Abstract We perform density functional theory (DFT) calculations to obtain the formation enthalpy and six independent elastic constants for the 32 possible occupations of the five non-equivalent sites of the σ -phase. The obtained results suggest linear correlation between bulk modulus and Re concentration and between shear modulus and formation enthalpy. The results are used to parameterize a sublattice model with ideal mixing on each sublattice for the free energy and elastic constants. The model allows one to predict the equilibrium composition on each sublattice and hence elastic constants as a function of global Re concentration and temperature of the W-Re alloy.
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 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 manifestat…