Study for the Effect of Continuously Applied Load on a Compressed Ag Nanoparticle at Room Temperature by Atomic Scale Simulations

作者：Zhang, Lin^*

来源：Journal of the Physical Society of Japan, 2016, 85(5): 054602.

DOI：10.7566/JPSJ.85.054602

• MOLECULAR-DYNAMICS
• GOLD NANOPARTICLES
• STRUCTURAL-CHANGES
• CLUSTERS

Molecular dynamics calculations are reported for structural transition of a compressed Ag nanoparticle containing 2123 atoms with a crystal structure during the processes of continuously applied load at room temperature. Analytical tools are used to demonstrate the effect of the load on the packing patterns in this deformed particle including internal energy per atom, pair distribution functions, coordination number, pair number as well as the cross-sectional images, and mean square displacements. The simulation results show that the deformation processes of this particle include different stages. Owing to the atom sliding in the (111) plane in different regions of this particle, some interfaces are formed between these regions, and they are barriers of atom movements. With increasing the load, the interfaces in the middle of this particle are disappeared, and the deformation is able to carry out. At larger load, new interfaces are formed in the different regions of this heavily compressed particle with several atom layers, and these interfaces again become obstacles for the further deformation.

• 出版日期2016-5-15
• 单位东北大学