Chan Il Kim, Seung Han Yang and Young Suk Kim*
The Journal of Mechanical Science and Technology, vol. 26, no. 6, pp.1841-1847, 2012

Abstract : Molecular dynamics simulations are performed to verify the deformation characteristics of grain boundaries on the AFM-based nanolithography. The model used has about 750,000 (Cu) atoms and is composed of two different crystal orientations. The grain boundaries are located in the center of model and have 45, 90, 135, and -135 degree angles in the xz-plane. The tool is made of rigid diamond-like carbon and is in the shape of the Berkovich indenter. The simulation has four different stages: relaxation, indentation, re-relaxation, and lithography. The simulation results reveal that the lithography deforms the grain boundary shape by the tool. The deformation of grain boundary’s angle proceeds to minimize the total potential energy of whole system. Consequently, the grain boundary angle is changed about 90 degrees.

Keyword : Molecular dynamics; Grain boundary; AFM-based nanolithography; Potential energy variation