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The thermal agitated phase transitions on the Ti32 nanocluster: a molecular dynamics simulation study

Phaahla, Tshegofatso M., Sokol, Alexey A., Catlow, Charles R. A. ORCID:, Woodley, Scott M., Ngoepe, Phuti E. and Chauke, Hasani R. 2021. The thermal agitated phase transitions on the Ti32 nanocluster: a molecular dynamics simulation study. South African Journal of Chemistry 74 , 17–22. 10.17159/0379-4350/2021/v74a4

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Molecular dynamics simulations were performed to investigate the stability with respect to increasing the simulated temperature from 300 to 2400 K of an isolated cluster composed of 32 titanium atoms. The interatomic interactions were modelled using Gupta potentials as implemented within the classical molecular dynamics simulation software DL_POLY. The radial distribution functions (RDF), diffusion coefficient, and density profiles were examined to study the structural changes as a function of temperature. It was found that the Ti32 nanocluster exhibits temperature structural transition. The icosahedron and pentagonal bi-pyramid structures were found to be the most dominant building block fragments. Deformation of the nanocluster was also measured by diffusion coefficient, and it was found that the Ti32 are mobile above the bulk melting point. The phase transitions from solid to liquid have been identified by a simple jump in the total energy curve, with the predicted melting temperature near the bulk melting point (1941.15 K). As expected, the RDF's and density profile peaks decrease with increasing temperature

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Cardiff Catalysis Institute (CCI)
Additional Information: CC BY NC Creative Commons License All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License
ISSN: 0379-4350
Date of First Compliant Deposit: 13 December 2021
Date of Acceptance: 29 September 2021
Last Modified: 10 Nov 2022 10:14

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