Monte Carlo simulation of defects in hard-sphere crystal grown on a square pattern

TL;DR

This study uses Monte Carlo simulations to investigate defect formation and crystal growth in hard-sphere crystals on square patterned walls under gravity, revealing insights into nucleation, defect disappearance, and the effects of gravity application methods.

Contribution

It demonstrates that applying constant gravity from the start prevents polycrystallization and highlights the role of square patterning in defect management during crystal growth.

Findings

Large gravity causes polycrystallization on flat walls.

Square patterning promotes nucleation and defect reduction.

Defect disappearance is consistent with step-wise gravity methods.

Abstract

Monte Carlo simulations of hard-sphere (HS) crystal grown on a square patterned wall under gravity have been performed. While previous simulations were performed with step-wise controlled gravity, in the present simulations constant gravity has been applied from the first. In the case in which a flat wall is used as the bottom wall, if a large gravity is suddenly applied, the system does polycrystallize. On the other hand, in the present simulations, despite the sudden application of gravity, the system has not polycrystallize. Crystalline nucleation on the square pattern and successive crystal growth upward are suggested to overcome the homogeneous nucleation inside and result in. Defect disappearance, which has been essentially the same as that for the case with step-wise controlled gravity, has also observed for the present case. The characteristic of the square patterned bottom wall simulation with a large horizontal system size has been existence of triangular defects suggesting stacking tetrahedra.