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

Katsutoshi Hyodo; Shinji Munetoh; Toshihiro Tsuchiyama

doi:10.1016/j.commatsci.2020.109871

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

Katsutoshi Hyodo, Shinji Munetoh, Toshihiro Tsuchiyama

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

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 language	English
Article number	109871
Journal	Computational Materials Science
Volume	184
DOIs	https://doi.org/10.1016/j.commatsci.2020.109871
Publication status	Published - 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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10.1016/j.commatsci.2020.109871

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title = "Empirical interatomic potential for Fe-C system using original Finnis-Sinclair potential function",

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.",

author = "Katsutoshi Hyodo and Shinji Munetoh and Toshihiro Tsuchiyama",

note = "Funding Information: This work was supported by JSPS KAKENHI Grant Number JP19J20306 . Publisher Copyright: {\textcopyright} 2020 Elsevier B.V. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.",

year = "2020",

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doi = "10.1016/j.commatsci.2020.109871",

language = "English",

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journal = "Computational Materials Science",

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T1 - Empirical interatomic potential for Fe-C system using original Finnis-Sinclair potential function

AU - Hyodo, Katsutoshi

AU - Munetoh, Shinji

AU - Tsuchiyama, Toshihiro

PY - 2020/11

Y1 - 2020/11

N2 - 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.

AB - 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.

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ER -

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

Abstract

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