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 Science, 253, 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: This is an elemental listing for the 2025--Sharifi-H-Wick-C-D--Cr-Ni-Co-W potential. This potential focuses on mechanical properties. However, the potential was not optimized for temperature-dependent properties and was not fit to density, thermal expansion coefficients, or thermal conductivity data.