3 papers
cond-mat.mtrl-sci2020
Solute-point defect interactions, coupled diffusion, and radiation induced segregation in fcc nickel
E. Toijer, L. Messina, C. Domain +3
Radiation-induced segregation (RIS) of solutes in materials exposed to irradiation is a well-known problem. It affects the life-time of nuclear reactor core components by favouring…
cond-mat.mtrl-sci2020
Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloys
Jan S. Wróbel, Marcin R. Zemła, Duc Nguyen-Manh +5
Point defects in body-centred cubic Fe, Cr and concentrated random magnetic Fe-Cr are investigated using density functional theory and theory of elasticity. The volume of a substit…
physics.comp-ph2018
Smart energy models for atomistic simulations using a DFT-driven multifidelity approach
Luca Messina, Alessio Quaglino, Alexandra Goryaeva +5
The reliability of atomistic simulations depends on the quality of the underlying energy models providing the source of physical information, for instance for the calculation of mi…