Free-Energy Analysis of the Zr–Ni–Al Bulk Metallic Glass from the Local Atomic Arrangements of the Relevant Crystals

Abstract

Free-energy of Zr–Ni–Al bulk metallic glass (BMG) was estimated by making full use of coordination clusters in the relevant crystals. The clusters in the BMG were determined by using the BMG’s experimentally determined radial distribution functions. and the electronic structure of the identified clusters was calculated by the DVXα cluster calculation. The local atomic arrangements in the Zr–Ni–Al BMG are found to be characterized by the prism clusters with Zr or Ni atom in their center and the Kasper polyhedrons about Al atoms. It was conclude, as a consequence of the present analysis, that the Zr–Ni–Al BMG are stabilized by the low internal-energy of the constituent local atomic clusters assisted by the large entropy caused by the freedom in the bond-direction between the prism clusters and the Kasper polyhedrons.