Molecular dynamics simulations of structural and melting properties of Li2SiO3

Molecular dynamics simulations have been performed to investigate the structural and melting properties of single crystal and nanocrystal Li2SiO3. The simulated results of both lattice parameters and enthalpy as a function of temperature for single crystal are well consistent with the experimental values. The radial distribution functions and mean square displacement are utilized to analyze and characterize the structural evolution and melting behaviors in simulations. The models of nanocrystal Li2SiO3 are constructed by the Voronoi tessellation techniques. We predict that the melting temperature of single crystal Li2SiO3 is 1500 K, in close agreement with experiment. For nanocrystal Li2SiO3, the results indicate that the melting temperature decreases with the grain size decreasing, and drops to the range of 700-850 K.