A reference-free MEAM potential for α-Fe and γ-Fe
R.J. Slooter (TU Delft - Team Marcel Sluiter)
Marcel Sluiter (TU Delft - Team Marcel Sluiter)
Winfried Kranendonk (Tata Steel)
C. Bos (TU Delft - Team Kevin Rossi, Tata Steel)
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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.
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