Development of an empirical interatomic potential for the Ag–Ti system
journal contributionposted on 06.01.2017, 13:13 authored by Ying Zhou, Roger SmithRoger Smith, Steven KennySteven Kenny, Adam Lloyd
Two interatomic potential mixing rules for the Ti–Ag system were investigated based on the embedded-atom method (EAM) elemental potentials. First principles calculations were performed using SIESTA for various configurations of the Ti–Ag system to see which model best fitted the ab initio results. The results showed that the surface energies, especially that of Ti, were not well fitted by either model and the surface binding energies differed from the ab initio calculations. As a result, the modified embedded-atom method (MEAM) was investigated. In contrast to the other models, surface energies for pure Ti calculated by MEAM were in good agreement with the experimental data and the ab initio results. The MEAM mixing rule was used to investigate Ag ad-atoms on Ti and Ti ad-atoms on Ag. The results showed good agreement with SIESTA after parameter optimisation.
This work has been supported by AGC Glass Europe and the Loughborough HPC unit. This work was funded by grant EP/K000055/1.
- Mathematical Sciences