Identification of triangular-shaped defects often appeared in hard-sphere crystals grown on a square pattern under gravity by Monte Carlo simulations

TL;DR

This study uses Monte Carlo simulations to identify triangular-shaped defects with stacking fault tetrahedra in hard-sphere crystals grown on a square pattern under gravity, revealing new defect structures.

Contribution

First identification of triangular defect structures with stacking fault tetrahedra in gravity-grown hard-sphere crystals on a square pattern.

Findings

Triangular defect structures with stacking fault tetrahedra were observed.

Defect structures differ from those in flat-wall grown crystals.

Presence of vacancies, vacancy-interstitial pairs, and octahedral structures surrounded by stacking faults.

Abstract

In this paper, we have successfully identified the triangular-shaped defect structures with stacking fault tetrahedra. These structure often appeared in hard-sphere (HS) crystals grown on a square pattern under gravity. We have, so far, performed Monte Carlo simulations of the HS crystals under gravity. Single stacking faults as observed previously in the HS crystals grown on a flat wall were not seen in the case of square template. Instead, defect structures with triangular appearance in $xz$- and $yz$- projections were appreciable. We have identified them by looking layer by layer. Those structures are surrounded by stacking faults along face-centered cubic (fcc) {111}. Also, we see isolated vacancies and vacancy-interstitial pairs, and we have found octahedral structures surrounded by stacking faults along fcc {111}.