Size dependent melting properties of Bi nanoparticles by molecular dynamics simulation

Molecular Dynamics (MD) simulation has been used to investigate the size dependent melting properties of different shaped Bismuth nanoparticles. MD calculations for spherical and prism shaped nanoparticles are carried out using the interatomic interactions modelled by the Modified Analytic Embedded Atom Method (MAEAM) type many body potentials. The structural properties such as radial distribution functions and self diffusion coefficients of nanoparticles have computed at different temperatures. Size dependent melting temperature of different shaped nanoparticles with free surface has obtained from the thermodynamic model developed by Nanda. MD predictions and present theoretical results have been analyzed and compared with experimental data. Both particle size dependent melting temperature and shape effect have been determined. It has been shown that the melting temperature of prism shaped Bi nanoparticles depend on non-linearly on the particle size. In the present work, two different regimes are clearly noticed for different shape Bi nanoparticles.