在镍基单晶超合金中 ,由于单晶Ni的晶格常数比单晶Ni3 Al的稍小 ,在Ni Ni3 Al晶界面上必然要出现错配 .采用分子动力学模拟了镍基单晶超合金的Ni Ni3 Al晶界的结构 ,考虑了两个不同的初始模型 ,并进行了分子动力学弛豫 .弛豫的结果均表明 :由于晶格的差异形成的错配能不是通过长程晶格错配的方式来释放 ,而是通过在局部区域形成位错的方式释放的 .由于Ni3 Al相周围Ni相环境的不同 ,形成的位错也有所不同 In Ni-based single crystal superalloys, due to the fact that the lattice constant of single crystal Ni is slightly smaller than that of single crystal Ni3Al, a mismatch occurs inevitably on Ni Ni3Al grain boundary. The Ni Ni3 Al grain boundary structure of the alloy, considering two different initial models, and the molecular dynamics relaxation.The relaxation results show that the mismatch energy due to the lattice difference is not through the long-range lattice Mismatch release, but by the formation of dislocations in the local area release due to the Ni3 Al phase surrounding Ni phase environment, the formation of dislocation is also different