Haijiang LIU
,
Shaoqing WANG
,
An DU
,
Caibei ZHANG
材料科学技术（英文）
The results of molecular dynamics calculations on the interfacial energies and atomic structures of Ag/Ni and Cu/Ni interfaces are presented. Calculation on Ag/Ni interfaces with low-index planes shows that those containing the (111) plane have the lowest energies, which is in agreement with the experiments. Comparing surface energy with interfacial energy, it is found the order of the interfacial energies of Ag/Ni and Cu/Ni containing the planes fall in the same order as solid-vapor surface energies of Ag, Cu and Ni. In this MD simulation, the relaxed atomic structure and dislocation network of (110) Ag||(110) Ni interface are coincident to HREM observations.
关键词:
Molecular dynamics
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Xing ZHAO
,
Shaoqing WANG
,
Caibei ZHANG
材料科学技术（英文）
The sintering process of nanometer size gold clusters is investigated by using molecular dynamics simulation in the frame of embedded atomistic method. Several molecular dynamics simulation techniques are used to observe and describe the evolution of the sintering process. The energy distribution for single cluster is examined and the snapshots of sintering process of two clusters are recorded. The evolution of sintering is also described by plotting the mass center changes with time for each cluster. The variations of kinetic and potential energy during the process of sintering are monitored and measured to analyze the dominant mechanisms of sintering from the energy point of view.
关键词:
Sintering
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