Acta Mechanica Solida Sinica

, Volume 23, Issue 5, pp 400–406 | Cite as

Molecular Dynamics Simulation of Interfacial Defects with Modified Potential Based on the First-Principle

  • Dongwei Ren
  • Jinquan Xu


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 non-interfacial atoms. To simulate the state of interfacial 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.

Key words

molecular dynamics interface defect potential first-principle 


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Copyright information

© The Chinese Society of Theoretical and Applied Mechanics and Technology 2010

Authors and Affiliations

  1. 1.School of Naval Architecture and Civil EngineeringShanghai Jiaotong UniversityShanghaiChina

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