Revealing a Vacancy Analog of the Crowdion Interstitial in Simple Cubic Crystals.

Abstract

Vacancies in simple cubic crystals of hard cubes are known to delocalize over one-dimensional chains of several lattice sites. Here, we use computer simulations to examine the structure and dynamics of vacancies in simple cubic crystals formed by hard cubes, right rhombic prisms (slanted cubes), truncated cubes, and particles interacting via a soft isotropic pair potential. We show that these vacancies form a vacancy analog of the crowdion interstitial, generating a strain field which follows a soliton solution of the sine-Gordon equation, and diffusing via a persistent random walk. Surprisingly, we find that the structure of these "voidions" is not significantly affected by changes in density, vacancy concentration, and even particle interaction. We explain this structure quantitatively using a one-dimensional model that includes the free-energy barrier particles have to overcome to slide between lattice sites and the effective pair interaction along this line. We argue that voidions are a robust phenomenon in systems of repulsive particles forming simple cubic crystals.