COMPUTER SIMULATION OF GRAIN BOUNDARY STRUCTURES IN Ni_3 Al
Ni3Al晶界结构的计算机模拟

The embedded atom type potentials and static relaxation method combin-ed with highest gradient computational technique have been used to simulate thegrain boundary atomic structures, grain boundary energies, grain boundary cohesiveenergies, the distribution of electron density and stress field in the grain boundaryregion, and other related problems of 100], 110] and 111] symmetric tilt grainboundaries in Ni_3Al with different grain boundary geometrical index and composi-tion.Their relations with the segragation of B, behaviours of the grain boundary,and especially the stoichiometrical effect of B induced ductility have also beenstudied and discussed.