Molecular Dynamics Simulation for Grain Boundary Deformation under Tensile Loading Condition

作     者：Kim Y.S. Choi D.Y. Won S.Y. 

作者机构：Dep. of Mech. Eng. Kyungpook Natl. Univ. Kyungpook South Korea 

出 版 物：《Journal of Materials Science & Technology》 (材料科学技术（英文版）)

年 卷 期：2001年第17卷第1期

页      面：145-146页

核心收录：

学科分类：07[理学] 0817[工学-化学工程与技术] 0806[工学-冶金工程] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0802[工学-机械工程] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：This work was supported by the Brain Korea 21Project  Kyungpook National University (1999) 

主　　题：Simulation Molecular Dynamics Simulation for Grain Boundary Deformation under Tensile Loading Condition 

摘      要：MD (molecular dynamics) simulations have been performed to observe the behavior of a grain boundary in the α-Fe plate under 2-dimensional loading. In MD simulation, the acceleration of every molecule can be achieved from the potential energy and the force interaction between this molecule and other molecules , and the integration of the motion equation by using Verlet method gives the displacement of each molecule. Initially, four α-Fe rectangular plates having different misorientation angles of the grain boundary are modeled by using the Johnson potential and the Morse potential. The potential energy of the grain boundary system is compared with that of the perfect structure model. Also, the width of the grain boundary can be obtained by investigating the local potential energy distribution. The tensile loading for each grain boundary model is applied and the behavior of the grain boundary is studied. From this study it is clarified that in the case of using the Johnson potential, the obvious fracture mechanism occurs along the grain boundary, and in the case of using the Morse potential, the diffusion of the grain boundary appears instead of the grain boundary fracture.