Ab-Inito Data for Interatomic Interactions in Zr-Rich ZrCu Alloys and Embedded-Atom-Method Potentials
The quantitative study for the stability of local atomic structures in bulk metallic glasses (BMGs) with temperature effect on physical quantities of BMGs needs the molecular dynamics simulation with the reliable interaction parameter model such as the Embedded-atom-method potentials (EAMPs) which reproduce the ab-initio data as well as the experimental data. We present the ab-initio data for inter-atomic interactions of Zr-rich ZrCu alloys and a preliminary result for the EAMPs of Zr-rich ZrCu alloys.
Young Won Chang, Nack J. Kim and Chong Soo Lee
M. Asato et al., "Ab-Inito Data for Interatomic Interactions in Zr-Rich ZrCu Alloys and Embedded-Atom-Method Potentials", Materials Science Forum, Vols. 561-565, pp. 1259-1262, 2007