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Hafnium binary alloys from experiments and first principles / Ohad Levy in Acta materialia, Vol. 58 N° 8 (Mai 2010) 

Public ISBD [article]  in Acta materialia > Vol. 58 N° 8 (Mai 2010) . - pp. 2887–2897 Titre : Hafnium binary alloys from experiments and first principles Type de document : texte imprimé Auteurs : Ohad Levy, Auteur ; Gus L.W. Hart, Auteur ; Stefano Curtarolo, Auteur Année de publication : 2011 Article en page(s) : pp. 2887–2897 Note générale : Métallurgie Langues : Anglais (eng) Mots-clés : Hafnium  alloys  High  throughput  Ab  initio  calculations Résumé : Despite the increasing importance of hafnium in numerous technological applications, experimental and computational data on its binary alloys is sparse. In particular, data is scant on those binary systems believed to be phase-separating. We performed a comprehensive study of hafnium binary systems with alkali metals, alkaline earths, transition metals and metals, using high-throughput first-principles calculations. These computations predict novel unsuspected compounds in six binary systems previously believed to be phase-separating. They also predict a few unreported compounds in additional systems and indicate that some reported compounds may actually be unstable at low temperatures. We report the results for the following systems: AgHf, AlHf, AuHf, BaHf★, BeHf, BiHf, CaHf★, CdHf, CoHf, CrHf, CuHf, FeHf, GaHf, HfHg, HfIn, HfIr, HfK★, HfLa★, HfLi★, HfMg, HfMn, HfMo,HfNa★, HfNb★, HfNi, HfOs, HfPb, HfPd, HfPt, HfRe, HfRh, HfRu, HfSc, HfSn, HfSr★, HfTa★, HfTc, HfTi, HfTl, HfV★, HfW, HfY★, HfZn and HfZr (★ = systems in which the ab initio method predicts that no compounds are stable). DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science/article/pii/S1359645410000315 [article] Hafnium binary alloys from experiments and first principles [texte imprimé] / Ohad Levy, Auteur ; Gus L.W. Hart, Auteur ; Stefano Curtarolo, Auteur . - 2011 . - pp. 2887–2897. Métallurgie Langues : Anglais (eng) in Acta materialia > Vol. 58 N° 8 (Mai 2010) . - pp. 2887–2897 Mots-clés : Hafnium  alloys  High  throughput  Ab  initio  calculations Résumé : Despite the increasing importance of hafnium in numerous technological applications, experimental and computational data on its binary alloys is sparse. In particular, data is scant on those binary systems believed to be phase-separating. We performed a comprehensive study of hafnium binary systems with alkali metals, alkaline earths, transition metals and metals, using high-throughput first-principles calculations. These computations predict novel unsuspected compounds in six binary systems previously believed to be phase-separating. They also predict a few unreported compounds in additional systems and indicate that some reported compounds may actually be unstable at low temperatures. We report the results for the following systems: AgHf, AlHf, AuHf, BaHf★, BeHf, BiHf, CaHf★, CdHf, CoHf, CrHf, CuHf, FeHf, GaHf, HfHg, HfIn, HfIr, HfK★, HfLa★, HfLi★, HfMg, HfMn, HfMo,HfNa★, HfNb★, HfNi, HfOs, HfPb, HfPd, HfPt, HfRe, HfRh, HfRu, HfSc, HfSn, HfSr★, HfTa★, HfTc, HfTi, HfTl, HfV★, HfW, HfY★, HfZn and HfZr (★ = systems in which the ab initio method predicts that no compounds are stable). DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science/article/pii/S1359645410000315