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

Research output: Contribution to journalArticleScientificpeer-review

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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 languageEnglish
Article number505901
Number of pages12
JournalJournal of Physics Condensed Matter
Volume34
Issue number50
DOIs
Publication statusPublished - 2022

Keywords

  • EAM
  • interatomic potential
  • iron
  • RF-MEAM

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