Haijiang LIU
,
Shaoqing WANG
,
An DU
,
Caibei ZHANG
材料科学技术（英）
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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Limin LIU
,
Shaoqing WANG
,
Hengqiang YE
材料科学技术（英）
The interface structure, work of adhesion, and bonding character of the polar TiC/Ti interface have been examined by the first-principles density functional plane-wave pseudopotential calculations. Both Ti- and C-terminated interfaces including six different interface structures were calculated, which present quite different features. For the Ti-terminated interface, the interfacial Ti-Ti bond has a strong metallic and weak covalent character; while for the C-terminated interface, the interfacial bond is a strong polar covalent interaction between the Ti-3d and C-2p orbital. The work of adhesion of C-terminated interface is nearly 9 J/m2 stronger than that of the Ti-terminated. It is found that each termination has relatively large work of adhesion, which is consistent with other polar interfaces.
关键词:
First-principles
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Xing ZHAO
,
Shaoqing WANG
,
Caibei ZHANG
材料科学技术（英）
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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Shouliang BU
,
Shaoqing WANG
,
Hengqiang YE
材料科学技术（英）
It is shown that synchronization, in a weak sense, can be achieved between two-parameter non-matching systems by using the adaptive control method. In essence, this requires just a scalar signal transmitted from the drive to the response system. Two typical chaotic systems, i.e., Lorenz and Rőssler system, are taken as examples of applications in this paper.
关键词:
Chaotic systems
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