Within the framework of the embedded-atom method, we performed molecular-dynamics calculations to investigate the structural transformation during melting of two copper clus- ters containing 57 and 58 atoms. The simulation results reveal how their different structural changes can strongly influence internal energy and radial distribution functions. The local structural patterns of different regions during the temperature increase, determined by atom density profiles, are identified for the melting of each cluster. The simulations show sensi- tivities of the structural changes for these two small size clusters with different structures.
The simulation of nanoindentation into single nickel crystal is performed by using quasi continuum method.The strain energy-displacement and load-displacement curves are presented to study the mechanical behavior of the dislocation nucleation.The characteristics of the stacking fault and dislocation nucleation are determined by calculating the centro-symmetry parameters and analyzing the displacement field of the atoms beneath the indenter.The structure of the stacking fault and the characteristics of dislocation obtained in the simulation by quasicontinuum method are reproduced in the simulation by molecular dynamics.
