Disappearance of a Stacking Fault in Hard-Sphere Crystals under Gravity

TL;DR

This paper investigates the mechanism behind the disappearance of stacking faults in hard-sphere crystals under gravity, combining Monte Carlo simulations and elastic energy calculations to address previous limitations and validate the process experimentally.

Contribution

It provides a comprehensive analysis of stacking fault disappearance using improved simulation methods and elastic energy calculations, confirming the mechanism in a realistic pyramidal pit geometry.

Findings

Stacking faults shrink via Shockley partial dislocation glide.

Pyramidal pits serve as effective templates for experiments.

Elastic energy calculations support simulation results.

Abstract

In the first part of this paper, a review is given on the mechanism for the disappearance of an intrinsic stacking fault in a hard-sphere (HS) crystal under gravity, which we recently discovered by Monte Carlo (MC) simulations [A. Mori et al., J. Chem. Phys., 124 (2006), 17450; Mol. Phys. 105 (2007), 1377]. We have observed, in the case of fcc (001) stacking, that the intrinsic stacking fault running along an oblique direction shrunk through the gliding of a Shockley partial dislocation at the lower end of the stacking fault. In order to address the shortcomings and approximations of previous simulations, such as the use of periodic boundary condition (PBC) and the fact that the fcc (001) stacking had been realized by the stress from the small PBC box, we present an elastic strain energy calculation for an infinite system and a MC simulation result for HSs in a pyramidal pit under gravity. In particular, the geometry of the latter has already been tested experimentally [S. Matsuo et al., Appl. Phys. Lett., 82 (2003), 4283]. The advantage of using a pyramidal pit as a template as well as the feasibility of the mechanism we describe is demonstrated.