Ni_3Al晶界结构的计算机模拟

COMPUTER SIMULATION OF GRAIN BOUNDARY STRUCTURES IN Ni_3 Al

本文运用嵌入原子法势函数和静态弛豫最陡梯度的计算方法,模拟[100],[110]和[111]轴一系列具有不同晶界几何参量及化学成分的Ni_3Al对称倾侧晶界原子结构、晶界能和晶界的内聚能、电荷密度分布及应力场等内容,并着重研究和讨论了它们与硼偏聚,Ni_3Al的晶界韧脆行为,特别是硼韧化的化学计量效应之间的关系。

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.