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cond-mat.mtrl-sci2021★ 3 cited
Absorption kinetics of vacancies by cavities in Aluminum: numerical characterization of sink strengths and first-passage statistics through Krylov subspace projection and eigenvalue deflation
Savneet Kaur, Manuel Athènes, Jérôme Creuze
Modeling the microstructural evolution of metal and alloys, specifically under irradiation, is essential to predict the aging properties of materials. Many models are based on a tr…
cond-mat.mtrl-sci2021
Mass transport computations via correlation splitting and a law of total diffusion
Manuel Athènes, Gilles Adjanor, Jérôme Creuze
Directly computing mass transport coefficients in stochastic models requires integrating over time the equilibrium correlations between atomic displacements. Here, we show how to a…