A genetic algorithm for the atomistic design and global optimisation of substitutionally disordered materials Auteur(s): Mohn Chris E., Kob W. (Article) Publié: Computational Materials Science, vol. 45 p.111-117 (2008) Texte intégral en Openaccess : Ref HAL: hal-00364535_v1 Ref Arxiv: 0809.1613 DOI: 10.1016/j.commatsci.2008.03.046 WoS: 000264463800015 Ref. & Cit.: NASA ADS Exporter : BibTex | endNote 24 Citations Résumé: We present a genetic algorithm for the atomistic design and globaloptimisation of substitutionally disordered bulk materials and surfaces.Premature convergence which hamper conventional genetic algorithms due toproblems with synchronisation is avoided using a symmetry adapted crossover.The algorithm outperforms previously reported Monte Carlo and genetic algorithmsimulations for finding low energy minima of two simple alloy models withoutthe need for any redesign. Commentaires: 9 pages, 4 figures |