Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: Y. Li, and Y. Mishin (2026), "The effect of normal stress on stacking fault energy in face-centered cubic metals", Acta Materialia312, 122243. DOI: 10.1016/j.actamat.2026.122243.
Abstract: Plastic deformation and fracture of FCC metals involve the formation of stable or unstable stacking faults (SFs) on (111) plane. Examples include dislocation cross-slip and dislocation nucleation at interfaces and near crack tips. The stress component normal to (111) plane can strongly affect the SF energy when the stress magnitude reaches several to tens of GPa. We conduct a series of DFT calculations of SF energies in six FCC metals: Al, Ni, Cu, Ag, Au, and Pt. The results show that normal compression significantly increases the stable and unstable SF energies in all six metals, while normal tension decreases them. The SF formation is accompanied by inelastic expansion in the normal direction. The DFT calculations are compared with predictions of several representative classical and machine-learning interatomic potentials. Many potentials fail to capture the correct stress effect on the SF energy, often predicting trends opposite to the DFT calculations. Possible ways to improve the ability of potentials to represent the stress effect on SF energy are discussed.
Notes: This entry is for the Moment Tensor Potential (MTP) aluminum potential introduced in the reference. Update July 9, 2026: Citation information has been updated.
See Computed Properties Notes: These files were provided by Yang Li and Yuri Mishin on Feb 16, 2026. This potential is to be used together with ZBL in LAMMPS (see the pot.in file for an example LAMMPS input pair_style and pair_coeff lines). File(s): superseded
See Computed Properties Notes: This file was provided by Yang Li on July 6, 2026. Yang Li notes that this version fixes an issue the previous version had with unphysical flip behavior in the equation of state at short interatomic distances. It also uses the newer mlip-3 library (see link). File(s):