Development of an empirical interatomic potential for the Ag–Ti system
| Autor: | Steven D. Kenny, Ying Zhou, Adam L. Lloyd, Roger Smith |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Nuclear and High Energy Physics
Mixing rule Chemistry Ab initio Surface binding Thermodynamics Interatomic potential 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Condensed Matter::Materials Science Ab initio quantum chemistry methods 0103 physical sciences Physics::Atomic and Molecular Clusters Development (differential geometry) Atomic physics SIESTA (computer program) 010306 general physics 0210 nano-technology Instrumentation |
| Zdroj: | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 393:122-125 |
| ISSN: | 0168-583X |
| DOI: | 10.1016/j.nimb.2016.10.030 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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