A reference-free MEAM potential for α-Fe and γ-Fe

Rutger J. Slooter; Marcel H.F. Sluiter; Winfried G.T. Kranendonk; C. Bos

doi:10.1088/1361-648X/ac9d14

A reference-free MEAM potential for α-Fe and γ-Fe

Rutger J. Slooter^*, Marcel H.F. Sluiter, Winfried G.T. Kranendonk, C. Bos

^*Corresponding author for this work

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Abstract

A reference-free modified embedded atom method (RF-MEAM) potential for iron has been constructed. The new potential is made to predict both bcc and fcc (α-Fe and γ-Fe) lattice properties, with a special interest in modelling in the 800-1300 K temperature range. This is the range in which transformations and key processes in steel occur. RF-MEAM potentials can be used directly in commonly used molecular dynamics simulation software (e.g. LAMMPS). The new potential is compared to several other (M)EAM potentials which are commonly used. It is demonstrated that the new potential combines good characteristics for point defect energies with free surface and stacking fault energies. Also the Nishiyama-Wassermann and Kurdjumov-Sachs orientation relation ratios and interface energies are reproduced, allowing for simulations of α-Fe and γ-Fe interphases.

Original language	English
Article number	505901
Number of pages	12
Journal	Journal of Physics Condensed Matter
Volume	34
Issue number	50
DOIs	https://doi.org/10.1088/1361-648X/ac9d14
Publication status	Published - 2022

Keywords

EAM
interatomic potential
iron
RF-MEAM

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10.1088/1361-648X/ac9d14

Slooter_2022_J._Phys. _Condens._Matter_34_505901Final published version, 1.69 MBLicence: CC BY

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title = "A reference-free MEAM potential for α-Fe and γ-Fe",

abstract = "A reference-free modified embedded atom method (RF-MEAM) potential for iron has been constructed. The new potential is made to predict both bcc and fcc (α-Fe and γ-Fe) lattice properties, with a special interest in modelling in the 800-1300 K temperature range. This is the range in which transformations and key processes in steel occur. RF-MEAM potentials can be used directly in commonly used molecular dynamics simulation software (e.g. LAMMPS). The new potential is compared to several other (M)EAM potentials which are commonly used. It is demonstrated that the new potential combines good characteristics for point defect energies with free surface and stacking fault energies. Also the Nishiyama-Wassermann and Kurdjumov-Sachs orientation relation ratios and interface energies are reproduced, allowing for simulations of α-Fe and γ-Fe interphases.",

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doi = "10.1088/1361-648X/ac9d14",

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volume = "34",

journal = "Journal of Physics Condensed Matter",

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T1 - A reference-free MEAM potential for α-Fe and γ-Fe

AU - Slooter, Rutger J.

AU - Sluiter, Marcel H.F.

AU - Kranendonk, Winfried G.T.

AU - Bos, C.

PY - 2022

Y1 - 2022

N2 - A reference-free modified embedded atom method (RF-MEAM) potential for iron has been constructed. The new potential is made to predict both bcc and fcc (α-Fe and γ-Fe) lattice properties, with a special interest in modelling in the 800-1300 K temperature range. This is the range in which transformations and key processes in steel occur. RF-MEAM potentials can be used directly in commonly used molecular dynamics simulation software (e.g. LAMMPS). The new potential is compared to several other (M)EAM potentials which are commonly used. It is demonstrated that the new potential combines good characteristics for point defect energies with free surface and stacking fault energies. Also the Nishiyama-Wassermann and Kurdjumov-Sachs orientation relation ratios and interface energies are reproduced, allowing for simulations of α-Fe and γ-Fe interphases.

AB - A reference-free modified embedded atom method (RF-MEAM) potential for iron has been constructed. The new potential is made to predict both bcc and fcc (α-Fe and γ-Fe) lattice properties, with a special interest in modelling in the 800-1300 K temperature range. This is the range in which transformations and key processes in steel occur. RF-MEAM potentials can be used directly in commonly used molecular dynamics simulation software (e.g. LAMMPS). The new potential is compared to several other (M)EAM potentials which are commonly used. It is demonstrated that the new potential combines good characteristics for point defect energies with free surface and stacking fault energies. Also the Nishiyama-Wassermann and Kurdjumov-Sachs orientation relation ratios and interface energies are reproduced, allowing for simulations of α-Fe and γ-Fe interphases.

KW - EAM

KW - interatomic potential

KW - iron

KW - RF-MEAM

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A reference-free MEAM potential for α-Fe and γ-Fe

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Keywords

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Precipitate development in steel: An in-depth study on formation and growth of a second solid phase

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