Molecular dynamics research of mechanical, diffusion and thermal properties of CoCrFeMnNi high-entropy alloys

The influence of the concentration of chemical elements on the mechanical, diffusion and thermal properties of promising CoCrFeMnNi high-entropy alloys is studied. For this purpose, computer simulation is carried out on the basis of the joint use of Monte Carlo and molecular dynamics methods. The bulk modulus, stacking fault energy, melting temperature and diffusion coefficients of CoCrFeMnNi alloys with different stoichiometric compositions are calculated. On the basis of the conducted studies, it is shown that the deviation of the CoCrFeMnNi composition from equiatomic allows increasing its physical and mechanical, diffusion and thermal properties, while maintaining the fcc structure of the alloy.