Estimating linear mass transport coefficients in solid solutions via correlation splitting and a law of total diffusion

Autor: Manuel Athènes, Gilles Adjanor, Jérôme Creuze

Publikováno v: Physical Review Materials
Physical Review Materials, 2022, 6, pp.013805. ⟨10.1103/PhysRevMaterials.6.013805⟩

International audience; Directly computing linear mass transport coefficients in stochastic models entails integrating over time the equilibrium correlations between atomic displacements. Here, we show how to improve the accuracy of kinetic Monte Car

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d2bd910735b78780594495d1c7d4d62f
https://doi.org/10.1103/physrevmaterials.6.013805

Effect of sink strength dispersion on cluster size distributions simulated by cluster dynamics

Autor: D. Carpentier, Manuel Athènes, Pierre Terrier, Y. Le Bouar, Thomas Jourdan

Publikováno v: Journal of Nuclear Materials
Journal of Nuclear Materials, 2020, https://doi.org/10.1016/j.jnucmat.2020.152068. ⟨10.1016/j.jnucmat.2020.152068⟩
Journal of Nuclear Materials, Elsevier, 2020, https://doi.org/10.1016/j.jnucmat.2020.152068. ⟨10.1016/j.jnucmat.2020.152068⟩

International audience The microstructure evolution in irradiated materials can be conveniently modelled, at large scale, by cluster dynamics (CD). In this approach, the effect of the local environment of defect clusters is neglected. In this article

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2cb655f3f572b71bcbfbd75db13252fb
https://cea.hal.science/cea-02495660/document

Elastodiffusion and cluster mobilities using kinetic Monte Carlo simulations: fast first-passage algorithms for reversible diffusion processes

Autor: Manuel Athènes, Thomas Jourdan, Gilles Adjanor, Savneet Kaur, Thomas Vanacker

Publikováno v: Physical Review Materials
Physical Review Materials, American Physical Society, 2019, 3 (10), pp.103802. ⟨10.1103/PhysRevMaterials.3.103802⟩
Physical Review Materials, 2019, 3 (10), pp.103802. ⟨10.1103/PhysRevMaterials.3.103802⟩

International audience; The microstructural evolution of metals and alloys is governed by the diffusion of defects over complex energy landscapes. Whenever metastability occurs in atomistic simulations, well-separated time scales emerge making it nec

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ebc141bc1ccfe1679f2e36a1628188f3
https://hal-cea.archives-ouvertes.fr/cea-02443620/document

Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not?

Autor: Jihan Kim, Jocelyn M. Rodgers, Manuel Athènes, Berend Smit

Publikováno v: Journal of Chemical Theory and Computation. 7:3208-3222

In the waste recycling Monte Carlo (WRMC) algorithm,(1)multiple trial states may be simultaneously generated and utilized during Monte Carlo moves to improve the statistical accuracy of the simulations, suggesting that such an algorithm may be well p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fabea8f2483ed9e4ca3435c39f8df300
https://doi.org/10.1021/ct200474j

Path Factorization Approach to Stochastic Simulations

Autor: Vasily V. Bulatov, Manuel Athènes

Publikováno v: Physical Review Letters
Physical Review Letters, American Physical Society, 2014, 113 (23), pp.230601. ⟨10.1103/PhysRevLett.113.230601⟩
Physical Review Letters, 2014, 113 (23), pp.230601. ⟨10.1103/PhysRevLett.113.230601⟩

The computational efficiency of stochastic simulation algorithms is notoriously limited by the kinetic trapping of the simulated trajectories within low energy basins. Here we present a new method that overcomes kinetic trapping while still preservin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f68dc4d98cc875367279f05aade77c5a
https://doi.org/10.1103/physrevlett.113.230601