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

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.