First-principles determination of low-temperature order and ground states of Fe-Ni, Fe-Pd, and Fe-Pt
While the binary Fe-X (X=Ni,Pd,Pt) alloys are among the most widely applied bimetallics, open questions remain regarding whether and which of their compounds are stable at low T. Based on density-functional theory and first-principles cluster expansions that are "filtered" against structural and magnetic bistabilities, we assess all three systems. We (i) review the stability of the known phases; (ii) predict phases unstable with respect to bcc-fcc mixtures but stable if restricted to fcc; and, (iii) remarkably, predict previously unknown stable phases. This pinpoints where more definitive low- T experiments should find new stable compounds. © 2009 The American Physical Society.
Barabash, SV; Chepulskii, RV; Blum, V; Zunger, A
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