Abstract:
Based on the parameters of the Mie–Lennard-Jones pair potential for interatomic interactions for Pt and using the RP model of a nanocrystal, size, temperature, and pressure dependences were obtained for various properties: elastic modulus, coefficient of thermal expansion, surface energy, the derivative of surface energy with respect to temperature, and Poisson's ratio. Calculations of the size dependencies of these properties were performed along two isobars: 0 and 50 GPa. For the first time, the following dependences were obtained for macro- and nanocrystals: pressure dependences of surface energy, pressure and temperature dependences of the derivatives of surface energy with respect to temperature and pressure; pressure and temperature dependences for the product of elastic modulus and thermal expansion coefficient; and the temperature depedence of Poisson's ratio for a nanocrystal.
Fulltext:
PDF file (839 kB)