STRUCTURE PROPERTIES OF Ni-Zr ALLOYS AT THE RAPID COOLING RATE USING TIGHT-BINDING POTENTIAL
We use molecular dynamics (MD) to obtain an atomistic description of the melting, glass formation, and crystallization processes in pure Zr and alloys. A tight-binding (TB) potential is constructed by fitting some of the ground-state properties, such as the cohesive energy, lattice constants, and the elastic constants of Ni-Zr alloys. The constructed potential is verified to be realistic by reproducing some static and dynamic properties of the system. Using cooling rates in the range of 2K/ps to 12.5K/ps, we find that pure Zr always form a crystal while always forms a glass (with Tgdecreasing as the quench rate increases). The crystal former (Zr) has a radius ratio of 1.00 while the glass former has a ratio of 0.28, confirming the role of size mismatch in biasing toward glass formation.
TB potential, molecular dynamics, rapid cooling, glass formation.