47 citations · 211 across the 12 of their papers we have counts for
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Systematic and accurate anharmonic formation free energies of metastable defects via a constrained Bayesian Adaptive Biasing Force framework
Clovis Lapointe, Anruo Zhong, Manuel Athènes +1
Computing the formation free energies of metastable defects at finite temperature remains challenging due to anharmonicity, the multiplicity of basins and the frequent occurrence o…
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…
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…
Cluster dynamics modelling of materials: a new hybrid deterministic/stochastic coupling approach
Pierre Terrier, Manuel Athènes, Thomas Jourdan +2
Deterministic simulations of the rate equations governing cluster dynamics in materials are limited by the number of equations to integrate. Stochastic simulations are limited by t…