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How to take into account local concentration in Ising-based Monte-Carlo: illustration with zirconium hydrides

Abstract : We present a detailed methodology for treating local concentration dependency of pairwise interactions in Ising-based Monte-Carlo. The procedure is described through the example of interstitial ordering processes in zirconium hydrides, studied by canonical Monte-Carlo based on a concentration-dependent Tight-Binding Ising Model. The path leads to build a phase diagram of hydrogen-vacancy ordering on interstitial tetrahedral sublattice of face-centered cubic Zr-H.
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https://hal.univ-lille.fr/hal-03255145
Contributeur : Lilloa Université de Lille <>
Soumis le : mercredi 9 juin 2021 - 12:27:02
Dernière modification le : jeudi 10 juin 2021 - 03:46:40

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Paul Eyméoud, Fabienne Ribeiro, Rémy Besson, Guy Tréglia. How to take into account local concentration in Ising-based Monte-Carlo: illustration with zirconium hydrides. Computational Materials Science, Elsevier, 2021, Computational Materials Science, 197, pp.110547. ⟨10.1016/j.commatsci.2021.110547⟩. ⟨hal-03255145⟩

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