First-principles potentials in modeling structure and thermodynamics of Fe-Ni alloys

H. P. Cheng*, Donald E Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


First-principles local-density-functional (LD) calculations on small clusters were used to construct interaction potentials for iron and iron-nickel systems. The effective pair potential ij of the semiempirical embedded-atom method (EAM) was adopted for Ni-Fe and Fe-Fe interactions using differences: LD=EAM and the Ni-Ni potential of Daw et al. The density-dependent embedding-energy function F() of Fe was adjusted to conform to known scaling laws. The calculation of LD pair potentials was carried out for a number of FemNin clusters to determine suitable procedures for extracting. The effective potentials thus determined were applied to bulk and Fe-Ni alloys in molecular-dynamics simulations to determine equilibrium surface and bulk structures, and thermodynamical properties. The calculated bulk properties of Ni satisfactorily reproduce previous simulation results and experiment; those of bcc iron agree fairly well with experimental results. Moreover, certain properties such as vacancy-formation enthalpies are sufficiently sensitive to be useful in guiding further refinement of the potential.

Original languageEnglish (US)
Pages (from-to)12469-12483
Number of pages15
JournalPhysical Review B
Issue number17
StatePublished - Jan 1 1989

ASJC Scopus subject areas

  • Condensed Matter Physics


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