Molecular dynamics simulation of thermal stability of nanocrystalline vanadium

摘要

The microstructure and thermal stability of nanocrystalline vanadium with an average grain size ranging from 2.86 to 7.50 nm are calculated by means of the analytic embedded-atom method and molecular dynamics. The grain boundary and nanocrystalline grain atoms are differentiated by the common neighbor analysis method. The results indicate that the fraction of grain boundary increases with the grain size decreasing, and the mean energy of atoms is higher than that of coarse crystals. The thermal-stable temperatures of nanocrystalline vanadium are determined from the evolution of atomic energy, fraction of grain boundary and radial distribution function. It is shown that the stable temperature decreases obviously with the grain size decreasing. In addition the reasons which cause the grain growth of nanocrystalline vanadium are discussed.