The Thermal Agitated Phase Transitions on the Ti32 Nanocluster: a Molecular Dynamics Simulation Study

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