Abstract

PHAAHLA, Tshegofatso M. et al. The Thermal Agitated Phase Transitions on the Ti₃₂ Nanocluster: a Molecular Dynamics Simulation Study. S.Afr.j.chem. (Online) [online]. 2021, vol.74, pp.17-22. ISSN 1996-840X.  https://doi.org/10.17159/0379-4350/2021/v74a4.

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.

Keywords : Molecular dynamics; titanium cluster; radial distribution functions; diffusion coefficient; mean square displacement.

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