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 Science, 248, 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 binary 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.-H. Oh, D. Seol, and B.-J. Lee (2020), "Second nearest-neighbor modified embedded-atom method interatomic potentials for the Co-M (M = Ti, V) binary systems", Calphad, 70, 101791. DOI: 10.1016/j.calphad.2020.101791.
Abstract: Interatomic potentials for the Co–Ti and Co–V binary alloy systems have been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) interatomic potential formalism. Newly developed potentials reproduce various structural and thermodynamic properties of the binary alloys in reasonable agreement with experiments, first-principles calculations, and CALPHAD-type thermodynamic assessments. It is emphasized that these potentials can serve as groundwork for atomistic studies on the design of highly efficient trimetallic noble metal catalysts.