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Ab-initio molecular dynamics simulation on nano-system under external pressure |
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| Authors: | Ji Min Sun Deyan Gong Xingao |
| Institution: | 1.Surface Physics Laboratory and Department of Physics, Fudan University, 200433, Shanghai, China ;2.Institute of Solid State Physics, Chinese Academy of Sciences, 230031, Hefei, China ;3.Interdisciplary Center for Theoretical studies, Chinese Academy of Sciences, 100080, Beijing, China ; |
| Abstract: | A new constant-pressure molecular dynamics (MD) method is developed to simulate the dynamic behavior and structure transition of finite system under external pressure. In this method, no artificial parameter is introduced and the computation overheads are very small. As an application, a hard-soft transition of single wall carbon nanotube (SWCNT) under external pressure is found, which is in agreement with the experiments. |
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