TITLE:
Molecular Dynamics Simulation of Deformation of FCC Bicrystal Nanopillars under Compression
AUTHORS:
Takuya Uehara, Yuki Shigihara
KEYWORDS:
Molecular Dynamics, Computer Simulation, Nanopillar, Deformation Mechanism, Crystalline Material, Slip, Dislocation
JOURNAL NAME:
World Journal of Engineering and Technology,
Vol.13 No.4,
November
20,
2025
ABSTRACT: Nanopillars have attracted considerable attention in nanoengineering because of their superior optical, chemical, and biological properties, which have led to their use in nanodevices and various applications. From the viewpoint of mechanics of materials, nanopillars are also good specimens for investigating the deformation mechanism of crystalline materials. In this study, molecular dynamics simulations were performed to evaluate the compressive deformation of nanopillars. Bicrystal models were used to focus on the effect of grain boundaries on the deformation mechanism. Two types of models were developed; the grain boundary was set parallel or perpendicular to the loading direction along the longitudinal axis of the pillar. When the grain boundary was parallel to the axis, slip occurred in each crystal independently, and the grain boundary separated the motion of dislocation via compression. In contrast, when the boundary was perpendicular to the axis, plastic deformation proceeded in one of the crystals, and the grain boundary separated the deformed and undeformed regions.