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: G. Plummer, J.P. Tavenner, M.I. Mendelev, Z. Wu, and J.W. Lawson (2025), "Development of interatomic potential suitable for molecular dynamics simulation of Ni oxidation and Ni-NiO interface", The Journal of Chemical Physics162(5). DOI: 10.1063/5.0246100.
Abstract: Large-scale molecular dynamics (MD) simulations enabled by computationally efficient semiempirical potentials are an invaluable tool for materials modeling. In the case of metallic alloys, embedded atom method (EAM) and Finnis-Sinclair (FS) potentials are a reasonable choice based on their good balance of quality and computational cost. However, these semiempirical potentials are not suitable for simulating ionic systems, which prevents their use in studying many technologically relevant metal-oxide systems. The charge transfer ionic potential (CTIP), which can utilize EAM/FS potentials available in the literature together with a variable charge representation of electrostatic interactions, should be a reasonable choice for performing reliable and computationally efficient MD simulations of such systems. However, only a few such potentials are available in the literature, and their computational cost is much higher compared to EAM/FS potentials. In the present work, we have attempted to remedy these deficiencies by combining several modifications to the CTIP model proposed in the literature and efficiently implementing them into the widely used Large-scale Atomic/Molecular Massively Parallel Simulator MD code. Using these modifications, we have developed a new Ni-O CTIP parameterization, which has been tested in several different scenarios of interest. First, the early stages of Ni surface oxidation were simulated, demonstrating the nucleation and growth of a crystalline NiO film across the surface. Second, solidification and vitrification in the Ni-O system were investigated, demonstrating that the new CTIP parameterization provides reasonable agreement with the experimentally determined equilibrium phase diagram. Finally, we studied the interaction of dislocations in a Ni matrix with a NiO inclusion using a simulation cell with an unprecedented number of atoms for a variable charge MD simulation. Thus, the approach utilized in the present study is an efficient method to simulate large scale atomic mechanisms in metal-oxide systems.
Notes: This potential was developed to simulate the solidification of the Ni rich Ni-O alloys, oxidation of Ni and the interaction between dislocation and NiO precipitates in fcc Ni. Update March 25 2026: citation information added.
See Computed Properties Notes: These files were provided by Mikhail Mendelev on October 22, 2024. Update: coul/ctip is available in LAMMPS starting with the 19Nov2024 release. File(s):