Computational study of structural change through the glass transition in an amorphous and liquid ZrNi alloy

Abstract

Amorphous alloys are experimentally or industrially produced by rapid quenching (RQ) from the melt. If a liquid alloy is rapidly cooled at a rate on the order of 10[sup 6]Ks[sup [minus]1], it enters the supercooled liquid regime and its viscosity increases. Finally, the system reaches a state of frozen random structure, which is called the amorphous state. In the attempt to control the properties of amorphous alloys, it is important to understand their structural changes through the glass transition. By a laboratory experiment, however, it is usually difficult to obtain information about the glass transition and supercooled state of an amorphous alloy because of competitive crystallization. Molecular dynamics (MD) simulation, a numerical experiment to solve the N-body problem of Newtonian mechanics, has been performed to investigate the structure of solid and liquid. As the MD simulation can be carried out on the order of picoseconds, one can detect the glass transition without crystallization during RQ. Thus, the authors performed the MD simulation for the production of an amorphous Zr-Ni alloy by RQ and detected static structure and thermodynamic changes through the glass transition. Both properties are related with interatomic potentials.