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Molecular dynamics simulation of interfacial defects with modified potential based on the first-principle

✍ Scribed by Dongwei Ren; Jinquan Xu

Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 660 KB
Volume: 23
Category: Article
ISSN: 0894-9166
DOI: 10.1016/s0894-9166(10)60042-0

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✦ Synopsis

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 firstprinciple 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.

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