Computational Insights and Phase Transition of Ruthenium Alloy by Classical Molecular Dynamics


Understanding the mechanism of metal solidification is of great theoretical significance and has practical importance. In this study, we have conducted molecular dynamics simulations to investigate the impact of cooling rates on the solidification of a melt Ruthenium (Ru) alloy using the embedded atom method (EAM) potential. The EAM potential is a widely employed interatomic potential for describing the metallic system, which can capture numerous crucial properties, including mechanical properties, the energy of competing crystal structure dynamics, defects, and liquid structures. Our simulations showed that upon quenching with different cooling rates, there was a transformation to a supercooled liquid state at 1200 K, a hexagonal close-packed (HCP) cluster dominated in a stable and supercooled liquid form. At a critical cooling rate (1011.5 K/s) for the crystal to amorphous transition, the solidification under cooling exhibited an upward trend as the superheating temperature increased until the maximum cooling rate was achieved. Our simulations also revealed that the optimal undercooling occurred at approximately 0.4396 Tm and the optimal superheating at 1.2893 Tm, where Tm is the melting temperature of Ru. Moreover, the initial and subsequent peaks of the radial distribution function (RDF) at room temperature showed fair accordance with Ru nanoparticles’ experimentally observed RDF peaks. Our results provide insights into the evolution of melt structures with temperature during deep undercooling, the formation of homogenous melt-free crystal regions, and the effect of the molten state on solidification phenomena.

SSRN 4539335