Structural and Thermal Properties of Indium Phosphide Nanoparticles: Molecular Dynamics Simulations

Nayir N., Tasci E. S., ERKOÇ Ş.

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, vol.12, no.9, pp.2134-2139, 2015 (SCI-Expanded) identifier identifier


Structural and thermal properties of Indium Phosphide spherical nanoparticles at various sizes have been investigated via classical molecular dynamics simulations using an atomistic potential energy function. The initial configurations of the nanoparticles were chosen as spheres generated from the zinc blende crystalline structure. To investigate the relation between the size and the heat capacity, the simulations were realized at temperatures in the range of 1-1300 K under both equilibrium and non-equilibrated criteria. Structural phase transition from zinc blende to rock salt phase has been observed.