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Development of an empirical interatomic potential for the Ag–Ti system

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journal contribution
posted on 06.01.2017, 13:13 by Ying Zhou, Roger Smith, Steven 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.

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 Atoms

Volume

393

Pages

122-125

Citation

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

© Elsevier

Version

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

21/10/2016

Publication date

2016-11-01

Copyright date

2017

Notes

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

0168-583X

Language

en

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