α-Fe单晶拉伸变形热-动力学的分子动力学模拟

柏智文, 丁志刚, 周爱龙, 侯怀宇, 刘伟, 刘峰

Molecular Dynamics Simulation of Thermo-Kinetics of Tensile Deformation of α-Fe Single Crystal

BAI Zhiwen, DING Zhigang, ZHOU Ailong, HOU Huaiyu, LIU Wei, LIU Feng

表1 单晶α-Fe拉伸模拟模型的尺寸

Table 1 Initial model sizes for tensile simulation of single crystal α-Fe

Crystal orientation Model size / nm Atomic number X Y Z LX LY LZ [100] [010] [001] 19.987 59.961 19.987 2058000 [112¯] [111] [11¯0] 19.583 59.841 19.786 1992144 [111] [11¯0] [112¯] 19.782 59.763 19.583 1989120 [11¯0] [112¯] [111] 19.786 59.449 19.782 1999200