Glass formation and structural properties of Zr50Cu50-xAlx bulk metallic glasses investigated by molecular dynamics simulations

Abstract

Temperature effects on the structural evolution and the glass formation of Zr50Cu50-xAlx (x = 0, 10, 20, 30, 40, and 50) in the liquid and glassy states are studied by classical molecular dynamics simulations. In order to perform a comprehensive comparison and analysis, we consider the Honeycutt-Andersen indices, Voronoi analysis, radial distribution functions, coordination numbers, enthalpy, specific heat, and self-diffusion coefficients in our classical simulations in conjunction with the many body tight binding and embedded atom method potentials. The simulated structural properties were found to be in good agreement with available experimental data for Al poor concentration. We may conclude that the Al is a key element in glass transition and icosahedral ordering in considered systems, Zr-Cu-Al alloys have the best GFA until the concentration of Al in ternary alloy reaches the value of 20% and the parameters of TB model potentials for Al need to improve to explain the aggregation of Al atoms in ternary Zr-Cu-Al alloy.