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• W2016452585 abstract "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 ${ensuremath{varphi}}_{mathrm{ij}}$ of the semiempirical embedded-atom method (EAM) was adopted for Ni-Fe and Fe-Fe interactions using differences: ensuremath{Delta}${ensuremath{varphi}}^{mathrm{LD}}$=ensuremath{Delta}${ensuremath{varphi}}^{mathrm{EAM}}$ and the Ni-Ni potential of Daw et al. The density-dependent embedding-energy function F(ensuremath{rho}) of Fe was adjusted to conform to known scaling laws. The calculation of LD pair potentials was carried out for a number of ${mathrm{Fe}}_{mathrm{m}}$${mathrm{Ni}}_{mathrm{n}}$ clusters to determine suitable procedures for extracting ensuremath{varphi}. 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." @default.
• W2016452585 created "2016-06-24" @default.
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• W2016452585 date "1989-06-15" @default.
• W2016452585 modified "2023-09-26" @default.
• W2016452585 title "First-principles potentials in modeling structure and thermodynamics of Fe-Ni alloys" @default.
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• W2016452585 doi "https://doi.org/10.1103/physrevb.39.12469" @default.
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