Monte Carlo simulation of thermophysical properties of liquid Ni-15%X (Co, Cu, Yb) alloys

In this paper, the embedded-atom method was used to study the influence of different solute elements (Co,Cu,Yb) on the thermophysical properties of liquid Ni-based alloys. By exploring the relationship between surface tension, viscosity, diffusion coefficient and temperature of liquid Ni-based alloys with three solutes in the range of 1500~1900 K, we found that under certain components the surface tension of liquid Ni-based alloys with three solutes decreased as temperature increased. Except the case that the atomic radius of the same period decreased with the increase of the atomic number and influence of lanthanide and actinide contraction, the surface tension of liquid Ni-based alloys decreased with the increase of atomic number. The viscosity of liquid alloy showed a downward trend with increasing temperature, and the viscosity decreased exponentially with the temperature increasing under certain components. The variation trend of diffusion coefficient of the three kinds of atoms was similar to that of the temperature, which increased with the increase of temperature under the same component. Especially, the diffusion coefficient increases exponentially with the increase of temperature under certain components. These simulated data provided necessary thermophysical parameters for non-equilibrium dynamics analysis of liquid-phase alloys and also supplied a sound theoretical basis for exploring the internal physical mechanism of "liquid microstructures–thermophysical properties–preferred phase of nucleation".