paper.pdf (919.56 kB)
Development of an empirical interatomic potential for the Ag–Ti system
journal contribution
posted on 2017-01-06, 13:13 authored by Ying Zhou, Roger Smith, Steven KennySteven Kenny, Adam LloydTwo 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.
Funding
This work has been supported by AGC Glass Europe and the Loughborough HPC unit. This work was funded by grant EP/K000055/1.
History
School
- Science
Department
- Mathematical Sciences
Published in
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and AtomsVolume
393Pages
122-125Citation
ZHOU, Y. ... et al, 2016. Development of an empirical interatomic potential for the Ag–Ti system. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 393, pp. 122-125.Publisher
© ElsevierVersion
- AM (Accepted Manuscript)
Publisher statement
This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/Acceptance date
2016-10-21Publication date
2016-11-01Copyright date
2017Notes
This paper was accepted for publication in the journal Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms and the definitive published version is available at http://dx.doi.org/10.1016/j.nimb.2016.10.030.ISSN
0168-583XPublisher version
Language
- en