The effects of the W on the phase segregation and shear strength of CrNiCo: A molecular dynamics study

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.