Proceedings of the Korean Society for Technology of Plasticity Conference (한국소성가공학회:학술대회논문집)
- 1999.03b
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- Pages.173-178
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- 1999
Computer simulation study for the effect of potential energy on the behavior of grain boundary using Molecular dynamics
- Choi, Dong-Youl (Graduate School of Mechanical Eng. Kyungpook Nat'l Univ.) ;
- Kim, Hyun-Soo (Graduate School of Mechanical Eng. Kyungpook Nat'l Univ.) ;
- Kim, Young-Suk (Dept. of Mechanical Eng, Kyungpook Nat'l Univ.) ;
- Tomita, Yoshihiro (Dept. of Mechanical Eng. Kobe Univ.)
- Published : 1999.03.01
Abstract
In this study MD simulations have been performed to observe the behavior of a grain boundary in an a-Fe plate under 2-dimensional loading. In MD simulation the acceleration of every molecule can be achieved from the potential energy and the force interacting between each molecule and the integration of the motion equation by using Verlet method gives the displacement of each molecule. Initially four a-Fe rectangular plates having different misorientation angles of grain boundary were modeled by using the Johnson potential and Morse potential We compared the potential energy of the grain boundary system with that of the perfect structure model. Also we could obtain the width of the grain boundary by investigating the local potential energy distribution. The tensile loading for each grain boundary models was applied and the behavior of grin boundary was studied. From this study it was clarified that in the case using Johnson potential the obvious fracture mechanism occurs along the grain boundary in the case of Morse potential the diffusion of the grain boundary appears instead of the grain boundary fracture.