Hafnium binary alloys from experiments and first principles

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 star, BcHf, BtHf, CaHf star, CdHf, CoHf, CrHf, CuHf, FeHf, GaHf, HfHg, Hfln, Hflr, HfK star, HfLa star, HfLi star, HfMn, HfMo,HfNa star, HfNb*, HfNb star, HfOs, HfPb, HfPd, HfPt, HfRe, HfRh, HfRu, HfSc, HfSn, HfSr star, HfTa star, HfTc, HfTi, HfV star, HfW, HfY star, HfZn and HfZr ((star) = systems in which the ab initio method predicts that no compounds are stable) (C) 2010 Acta Matenalia Inc Published by Elsevier Ltd All rights reserved