MOLECULAR DYNAMICS SIMULATION OF INTERFACIAL DEFECTS WITH MODIFIED POTENTIAL BASED ON THE FIRST-PRINCIPLE

作     者：Dongwei Ren Jinquan Xu 1(School of Naval Architecture and Civil Engineering,Shanghai Jiaotong University,Shanghai 200240,China) 

作者机构：School of Naval Architecture and Civil Engineering Shanghai Jiaotong University Shanghai China 

出 版 物：《Acta Mechanica Solida Sinica》 (固体力学学报（英文版）)

年 卷 期：2010年第23卷第5期

页      面：400-406页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0802[工学-机械工程] 0701[理学-数学] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：Project supported by the National Natural Science Foundation of China (No. 10772116) 

主　　题：molecular dynamics interface defect potential first-principle 

摘      要：The interfacial molecular structure of materials with different lattice constants is simulated by using the method of molecular dynamics （MD）. Potential of modified analytical embedded atom method （MAEAM） is used for nominterfacial atoms. To simulate the state of interracial atoms, further modifications are applied to the MAEAM potential based on the first- principle simulation results. It is concluded that a small change of potential may greatly influence the interfacial molecular structure. Void and diffusions can be observed in the simulation results. It is also found that the pre-existed dot defects before bonding can decrease the number of interfacial defects greatly, thereby, can increase the strength of the interface.