First-principles determination of low-temperature order and ground states of Fe-Ni, Fe-Pd, and Fe-Pt


Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • Barabash, SV; Chepulskii, RV; Blum, V; Zunger, A

Published Date

  • December 16, 2009

Published In

Volume / Issue

  • 80 / 22

Electronic International Standard Serial Number (EISSN)

  • 1550-235X

International Standard Serial Number (ISSN)

  • 1098-0121

Digital Object Identifier (DOI)

  • 10.1103/PhysRevB.80.220201

Citation Source

  • Scopus