Modeling of the Melting Point, Debye Temperature, Thermal Expansion Coefficient, and the Specific Heat of Nanostructured Materials

The size-dependences of the melting point, Debye temperature, thermal expansion coefficient, and the specific heat of nanostructured materials have been modeled free of adjustable parameters. The melting point and Debye temperature drop while the thermal expansion coefficient and specific heat rise when the grain size is decreased. Relative to nanoparticles, however, the variation of the above parameters of nanostructured material is weak, dominated by the ratio of the grain boundary energy to the surface energy. Our theoretical predictions agree fairly well with available experimental and computer simulation results for semiconductors and metals.