Molecular dynamics investigation to indicate facet effects on coalescence processes of two copper clusters with different structures

作者：Zhang Lin^*; Li Wei

来源：Computational Materials Science, 2012, 51(1): 91-95.

DOI：10.1016/j.commatsci.2011.07.025

• Cluster
• Molecular dynamics
• Coalescence
• Surface

Molecular dynamics simulations have been conducted to investigate facet effects on coalescence processes of Cu-55 and Cu-429 clusters respectively having icosahedral (1h) and faced center cubic (FCC) geometries. It is shown that taking into account initial positions of the two clusters, structural changes of two coalescing clusters present different patterns. Simulation results establish the pathway of the structural evolution during coalescing by using shrinkage factors, average energy per atom, mean square displacements as well as atom packing configurations. The coalescence process can be separated into three stages including an approaching stage, a coalescing stage, and a coalesced stage. In the four coalescence processes, the structural transformations mainly occur in the cu(55) clusters. The simulations show that the contact crystallization orientation plays an important role in the coalescing processes and resultant structures.

• 出版日期2012-1
• 单位东北大学