How to take into account local concentration in Ising-based Monte-Carlo: illustration with zirconium hydrides
Résumé
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.
Fichier principal
CompMatSciLocalConcZrH_Newrevised_ResearchgateVersion.pdf (2.95 Mo)
Télécharger le fichier
Origine | Fichiers produits par l'(les) auteur(s) |
---|