Empirical interatomic potential for Fe-C system using original Finnis-Sinclair potential function

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    Abstract

    The Finnis-Sinclair (FS) potential is one of the three-body potentials and the potential function is the simplest in them. We developed the FS potential for an Fe-C binary system without changing the original form of the function. The potential parameters for the Fe-C and C-C interactions were determined to fit the physical properties (structural parameters, bulk modulus and cohesive energy) of five iron carbides (γ′-Fe4C, θ-Fe3C, χ-Fe5C2 ο-Fe7C3 and NaCl type-FeC). The developed potential reproduced fourteen iron carbides and migration energy barriers of interstitial carbon atoms in body-centered cubic (bcc) and face-centered cubic (fcc) irons. Moreover, the reproducibility of the phonon densities of states for the iron atoms of cementite (θ-Fe3C) and hexagonal-Fe7C3 (h-Fe7C3) was confirmed and the diffusion coefficient of carbon atoms in bcc iron was good agreement with the experimental value.

    Original languageEnglish
    Article number109871
    JournalComputational Materials Science
    Volume184
    DOIs
    Publication statusPublished - Nov 2020

    All Science Journal Classification (ASJC) codes

    • Computer Science(all)
    • Chemistry(all)
    • Materials Science(all)
    • Mechanics of Materials
    • Physics and Astronomy(all)
    • Computational Mathematics

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