Displacement fields of point defects in two-dimensional colloidal crystals

Autor(en)

Wolfgang Lechner, Elisabeth Schöll-Paschinger, Christoph Dellago

Abstrakt

Point defects such as interstitials, vacancies and impurities in otherwise perfect crystals induce complex displacement fields that are of long-range nature. In the present paper we study numerically the response of a two-dimensional colloidal crystal on a triangular lattice to the introduction of an interstitial particle. While far from the defect position the resulting displacement field is accurately described by linear elasticity theory, lattice effects dominate in the vicinity of the defect. In comparing the results of particle-based simulations with continuum theory, it is crucial to employ corresponding boundary conditions in both cases. For the periodic boundary condition used here, the equations of elasticity theory can be solved in a consistent way with the technique of Ewald summation familiar from the electrostatics of periodically replicated systems of charges and dipoles. Very good agreement of the displacement fields calculated in this way with those determined in particle simulations is observed for distances of more than about ten lattice constants. Closer to the interstitial, strongly anisotropic displacement fields with exponential behavior can occur for certain defect configurations. Here we rationalize this behavior with a simple bead spring that relates the exponential decay constant to the elastic constants of the crystal.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Journal

Journal of Physics: Condensed Matter

Band

20

Anzahl der Seiten

7

ISSN

0953-8984

DOI

https://doi.org/10.1088/0953-8984/20/40/404202

Publikationsdatum

2008

Peer-reviewed

Ja

ÖFOS 2012

103015 Kondensierte Materie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/4be1c39a-70c5-4086-90d1-0f5393955376