Structural, thermodynamical, and transport properties of undercooled binary Pd–Ni alloys

Abstract

The solidification properties of Pd–Ni alloys are studied with constant-pressure, constant-temperature (TPN), and constant-volume, constant-temperature (TVN) molecular dynamics simulations based on quantum Sutton–Chen potential. Whether the system forms the glass structure or it transforms into ordered state is checked at various cooling rates ranging from 10 K/ps to 0.05 K/ps. The effect of concentration and cooling rates on the glass transition temperature is examined. The behavior of heat capacity at constant pressure ( C p ) in glass and liquid state is analyzed. Glass forming ability is also investigated by means of transport properties such as diffusion and shear viscosity. Strength parameter calculated from shear viscosity data indicates fragile-liquid behavior. The results show that the mismatch in atomic size and having the eutectic composition are important factors for glass forming.