Molecular dynamics simulation of the atomic structure of a NiO tilt grain boundary at high temperature

摘要: The detailed atomic structure of the 5(310)[001] tilt grain boundary is still subject controversy since structures deduced from high-resolution electron microscopy (HREM) experiments differ those derived static calculations. presence defects combined with effects temperature have been proposed as possible reasons for this discrepancy. To elucidate question we examined several configurations structural unit in which incorporated defects. Some these were selected after energy minimization at T = 0 K and then studied high temperature. We chose lowest configurations, there are some remaining relaxation, to perform simulations using constant molecular dynamics. analysis results shows that a tendency agglomerate; cases agglomeration can even locally modify periodicity boundary. Using average location atoms resulting high-temperature simulations, performed HREM image simulations. Several images present features also observed experimental images. Indeed degree agreement between our improved respect calculations on without