Chemical effect on the structural and dynamical properties in Zr-Ni-Al liquids

Abstract

We develop an embedded-atom method (EAM) model to perform classical molecular-dynamics computer simulations of a model of Zr-Ni-Al ternary melts, based on the existing binary ones. The EAM potential is validated against a broad range of experimental data for the liquid melt, including both static-structure factors and dynamical data on the mass-transport coefficients. We use our simulation model to address the structural and dynamical changes induced by a systematic replacement of Zr by Al in Zr75-xNi25Alx(x=0-30) ternary alloys. We find strong chemical-ordering effects exhibited as the locally preferred structure when the Al-concentration cAl is increased. Along with the chemical effects, effective-power-law relations are found between the self-diffusion coefficients in the melts, with an exponent that monotonically decreases with increasing Al concentration. The associated Stokes-Einstein relation between diffusivity and viscosity breaks down at higher temperature upon Al addition. We also address the influence of Al admixture on the vibrational spectrum of the melt. With increasing cAl, sound waves move faster, and an optical vibrational mode is found.