The computer simulation of Al three-dimensional crystallite containing grain boundary of special type was carried out and its behaviour under high rate loading was investigated. The molecular dynamics method was used ...The computer simulation of Al three-dimensional crystallite containing grain boundary of special type was carried out and its behaviour under high rate loading was investigated. The molecular dynamics method was used and interaction betwen atoms was described based on pseudopotential method. Vortical character of the atom movements in the grain boundary region is realized under shear loading in certain directions. Back and forth movements of atoms in the direction which is perpendicular to the shear also arise. Amplitude of such movements is approximately equal to an interplanar distance in this direction.展开更多
A structural transition in the fcc ∑=5 (120)/[001] high-angle tilt grain-boundary(GB)is investigated by molecular-dynamics simulation. The calculations have been performed at various temperutures and the thermodynami...A structural transition in the fcc ∑=5 (120)/[001] high-angle tilt grain-boundary(GB)is investigated by molecular-dynamics simulation. The calculations have been performed at various temperutures and the thermodynamic melting point Tm of the model system is determined by using a many-body potential fitted to copper. A thermal disorder transition in the GB region occurs well below the melting point. Our results indicate that such a transition is a continuous process and there is no evidence of premelting, which is entirely in accord with experiment results and theoretical prediction.Moreover we also observed that melting initiated at the interface and then propagated into the bulk quickly at or above Tm.展开更多
文摘The computer simulation of Al three-dimensional crystallite containing grain boundary of special type was carried out and its behaviour under high rate loading was investigated. The molecular dynamics method was used and interaction betwen atoms was described based on pseudopotential method. Vortical character of the atom movements in the grain boundary region is realized under shear loading in certain directions. Back and forth movements of atoms in the direction which is perpendicular to the shear also arise. Amplitude of such movements is approximately equal to an interplanar distance in this direction.
文摘A structural transition in the fcc ∑=5 (120)/[001] high-angle tilt grain-boundary(GB)is investigated by molecular-dynamics simulation. The calculations have been performed at various temperutures and the thermodynamic melting point Tm of the model system is determined by using a many-body potential fitted to copper. A thermal disorder transition in the GB region occurs well below the melting point. Our results indicate that such a transition is a continuous process and there is no evidence of premelting, which is entirely in accord with experiment results and theoretical prediction.Moreover we also observed that melting initiated at the interface and then propagated into the bulk quickly at or above Tm.
