Molecular dynamics simulation of physical and mechanical properties of CrCoFeNiMn high-entropy alloy

The Cantor alloy (equiatomic CrCoFeMnNi high-entropy alloy) is a promising structural material because of its strength–ductility combination, although its five-element composition makes some properties difficult to characterize experimentally. This study uses molecular dynamics simulations in LAMMPS with a 2NN MEAM potential to evaluate the melting point, specific heat capacity at constant volume, heat of fusion, hardness, and Young's modulus. The calculated melting point is 1547 K, consistent with reported values. The specific heat capacity at constant volume and heat of fusion are 454.15 J/(kg·K) and 21.75 kJ/kg, respectively. Simulated spherical nanoindentation gives a hardness of 7.58 GPa and a Young's modulus of 173.3 GPa. The hardness exceeds experimental values and is therefore interpreted as an idealized upper-bound estimate for the defect-free, high-strain-rate model. Overall, the simulations provide internally consistent thermophysical and mechanical estimates for the Cantor alloy, while experimental validation remains necessary for application-level conclusions.