分子动力学模拟中计算元胞尺寸对计算结果的影响

金属学报, 1996, 32(8): 805-809.

分子动力学模拟中计算元胞尺寸对计算结果的影响

哈尔滨工业大学

吉林大学

关键词：分子动力学 , interface , bending behaviour

EFFECT OF CALCULATION CELL SIZE ON RESULTS OF MOLECULAR DYNAMICS SIMULATION

LUO Xuan , FEI Weidong (Harbin Institute of Technology , Harbin 150001) , QIAN Gefei (Heilongjiang Provincial Survey Design and Research Institute of Hydraulic Power

Keywords： : molecular dynamics , 界面 , 弯曲行为

用分子动力学模拟方法研究材料界面时恰当选取计算元胞的大小，既能满足机时要求又可减少尺寸效应对计算结果的影响．结果表明，在模拟界面的弯曲力学行为时，计算元胞中的原子数在１０００个左右，计算结果与宏观规律符合很好．

It is necessary to select a suitable size of calculation cell to study the interface by molecular dynamics method, which should both save the calculation time and reduce the effect of the cell size on the results of simulation. The present study indicated that when the cell contains about 1000 atoms, the simulation results are agreement with the macro-law. Correspondent: LUO Xuan,(Campus Box 433, Harbin institute of Technology, Harbin 150001)

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