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), "The effects of the W on the phase segregation and shear strength of CrNiCo: A molecular dynamics study", Computational Materials Science253, 113877. DOI: 10.1016/j.commatsci.2025.113877.
Abstract: The effects of W content on phase segregation and the shear strength of CrNiCo were studied using a set of newly developed modified embedded atom method interatomic potentials. The models were fit to the physical and mechanical properties of unary, binary, and ternary systems to reproduce experiment and density functional theory results. Calculations showed that phase segregation occurred at 6–10 % W content, consistent with experiment. For fully mixed systems, the simulations demonstrated that W content had little impact on the shear strength of crystals without a dislocation. However, in cases with a dislocation, a small amount of W significantly increased the shear strength in a similar manner as experiment. The presence of W was shown to cause dislocation pinning effects that hindered shear displacement.
Notes: The fitting procedure for this potential involved developing all included unary, binary and ternary systems so it can be used for any alloy subset. 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. More details on the fitting and properties can be found in the paper and the paper's supplementary materials.