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

Journal article (2022)

Authors

R.J. Slooter Team Marcel Sluiter - Mechanical, Maritime and Materials Engineering
M.H.F. Sluiter Team Marcel Sluiter - Mechanical, Maritime and Materials Engineering
W. G.T. Kranendonk Tata Steel
C. Bos Tata Steel, Team Kevin Rossi - Mechanical, Maritime and Materials Engineering
Research Group
Team Marcel Sluiter (Mechanical, Maritime and Materials Engineering) (TU Delft)
Copyright: © 2022 R.J. Slooter, M.H.F. Sluiter, Winfried G.T. Kranendonk, C. Bos
DOI
help_outline
https://doi.org/10.1088/1361-648X/ac9d14
Iron EAM Interatomic potential RF-MEAM
More Info
expand_more

Published Date

2022

Language

English

Faculty

Mechanical, Maritime and Materials Engineering

Department

Materials Science and Engineering

Research Group

Team Marcel Sluiter

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.