The surface and interface of materials have always been a hot topic. Utilizing poten-tial energy function between atoms and considering factors, such as relaxation, computersimulations of grain boundary atom structure have been performed by many authorsthrough lowest-energy imitation. Wang Chongyu gave an excellent description of the atom The surface and interface of materials have always been a hot topic. Utilizing energy-tial energy function between atoms and considering factors, such as relaxation, computersimulations of grain boundary atom structure have been performed by many authorsthrough lowest-energy imitation. Wang Chongyu gave an excellent description of the atom