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: H. Sharifi, and C.D. Wick (2025), "Developing interatomic potentials for complex concentrated alloys of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn", Computational Materials Science248, 113595. DOI: 10.1016/j.commatsci.2024.113595.
Abstract: Complex concentrated alloys (CCAs) are a new generation of metallic alloys composed of three or more principal elements with physical and mechanical properties that can be tuned by adjusting their compositions. The extensive compositional workspace of CCAs makes it impractical to perform a comprehensive search for a specific material property using experimental measurements. The use of computational methods can rapidly narrow down the search span, improving the efficiency of the design process. We carried out a high-throughput parameterization of modified embedded atom method (MEAM) interatomic potentials for combinations of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn using a genetic algorithm. Unary systems were parameterized based on DFT calculations and experimental results. MEAM potentials for 28 binary and 56 ternary combinations of the elements were parameterized to DFT results that were carried out with semi-automated frameworks. Specific attention was made to reproduce properties that impact compositional segregation, material strength, and mechanics.
Notes: This is a ternary listing for the 2025--Sharifi-H-Wick-C-D--Fe-Mn-Ni-Ti-Cu-Cr-Co-Al potential. This potential focuses on the structural analysis of alloys including shear strength and elastic constants, dislocation dynamics and their impact on alloy strength, and the analysis of defect effects, such as voids, on material properties. However, the potential was not optimized for temperature-dependent properties and was not fit to density, thermal expansion coefficients, or thermal conductivity data.
Citation: S. Hayakawa, and H. Xu (2024), "Development of an interatomic potential for L12 precipitates in Fe-Ni-Al alloys", Computational Materials Science232, 112614. DOI: 10.1016/j.commatsci.2023.112614.
Abstract: Fe-Ni-based alloys have been considered as candidate structural materials for advanced nuclear reactors, and some of their excellent properties are particularly associated with L12 precipitates dispersed in the alloys. For a better understanding of the irradiation response, classical molecular dynamics is an essential tool to simulate the irradiation-induced defect formation and subsequent microstructural evolution. We here develop an interatomic potential for L12 (Ni, Fe)3Al precipitates in the ternary Fe-Ni-Al system. The fitting parameters are tuned to describe the lattice and elastic constants of NiFe solid solutions and defect formation/vacancy migration energies in the fcc matrix. Furthermore, the lattice properties and defect energies of L12 (Ni, Fe)3Al are considered for the fitting. We demonstrate the developed potential reproduces the lattice and defect properties with reasonable accuracy by comparison with density functional theory calculations, existing empirical potentials, and experimental data. This potential will be useful to investigate the defect formation and evolution of (Ni, Fe)3Al precipitates in the alloys under irradiation, which would provide critical insights into the materials design strategy to achieve enhanced properties.
Notes: This EAM potential was designed for the simulation of L12 (Ni,Fe)3Al precipitates in the ternary FeNiAl system. The potential parameters were fitted so it reproduces lattice properties of FeNi solid solutions, defect energies in the fcc Fe matrix, and lattice and defect properties of L12 (Ni,Fe)3Al.