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: V.V. Borovikov, M.I. Mendelev, T.M. Smith, and J.W. Lawson (2024), "Effects of Alloying Elements on Twinning in Ni-Based Superalloys", Superalloys 2024, 1049–1057, Springer Nature Switzerland. DOI: 10.1007/978-3-031-63937-1_97.
Abstract: Micro-twinning is the major creep deformation mechanism in Ni-based superalloys at temperatures above 700 °C. Recent experiments suggest that superlattice stacking faults in γ′ phase may serve as the precursors to twin formation. Segregation of alloying elements to these precursors may have a significant effect on formation and extension of micro-twins. Using atomistic modeling we investigate and explain the effects of Nb and Cr alloying additions on these processes. The simulation shows that Nb increases the creep resistance which is mostly associated with impeding the reordering of the high energy double complex stacking fault. Cr, on the other hand, promotes twin growth, degrading the high temperature creep properties. These results can help to understand the effects of elemental composition of the alloy on creep resistance.
Notes: This Ni-Al-Cr potential is designed to simulate the effect of Cr on the dislocation migration in the γ (Ni solution in the fcc Al) and L12 (Ni3Al) phases. The potential correctly reproduces the Cr partitioning between γ and γ' phases. Update Sept 16, 2025: Citation information has been added and the potential's ID has been updated (used to be 2024--Mendelev-M-I--Ni-Al-Cr).