Defects in Crystals of Soft Colloidal Particles

TL;DR

This study uses computer simulations to analyze point defects in soft colloidal crystal systems, revealing how lattice distortions depend on structure and dimensionality, and predicting defect concentrations.

Contribution

It provides new insights into defect structures and concentrations in soft colloidal crystals, highlighting the role of crystal structure and dimensionality in defect behavior.

Findings

Deformation caused by interstitials is mainly one-dimensional and described as a crowdion.

Vacancy-induced deformation in hexagonal crystals is characterized as a voidion.

Interstitial concentrations can reach up to 1% in BCC crystals.

Abstract

In this paper we use computer simulations to examine point defects in systems of "soft" colloidal particles including Hertzian spheres, and star polymers. We use Monte Carlo simulations to determine the deformation of the different crystals associated with vacancies and interstitials and use thermodynamic integration to predict the equilibrium concentrations of such defects. We find that the nature of the lattice distortion is mainly determined by the crystal structure and not by the specifics of the interaction potential. We can distinguish one-, two-, and three-dimensional lattice distortions and find that the range of the distortion generally depends on the dimensionality. We find that in both model systems the deformation of the body-centered cubic (BCC) crystal caused by an interstitial is one-dimensional and we show that its structure is well described as a crowdion. Similarly, we show that the one-dimensional deformation of the hexagonal (H) crystal of Hertzian spheres caused by a vacancy can be characterized as a voidion. Interestingly, with the exception of the FCC crystal in the Hertzian sphere model, in all cases we find that the interstitial concentration is higher than the vacancy concentration. Most noteworthy, the concentration of interstitials in the BCC crystals can reach up to 1%.