Atomistic Simulation of Specificities of Microstructure Formation in Binary Systems

The selection and verification of interatomic interaction models for molecular dynamics simulation of crystallization from a melt is carried out in relation to binary systems with a significant difference in solidus and liquidus temperatures, using the example of Cu–Ni and Mo–Ni alloys. The potentials used were verified based on thermodynamic calculations of equilibrium melting parameters and on available experimental data. The conditions for the formation, characteristics, and features of the evolution of the crystal structure in the course of solidification of binary systems and alloys with a significant difference in the solidus and liquidus temperatures are determined. Large-scale atomistic calculations of the redistribution of components of a Mo–Ni binary alloy in the course of its crystallization from a melt were carried out.