2008/06/22 by Wolfgang Lechner, Christoph Dellago, Lechner, Wolfgang +1
Materials Science · Physics and Astronomy · #Diatoms and Algae Research #FOS: Physical sciences #Soft Condensed Matter (cond-mat.soft) #cond-mat.soft
paper · pdf · doi:10.48550/arxiv.0806.3570
arxiv created 2008/06/22 · openalex publication_date 2008/06/22 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Using numerical and analytical calculations we study the structure of vacancies and interstitials in two-dimensional colloidal crystals. In particular, we compare the displacement fields of the defect obtained numerically with the predictions of continuum elasticity theory for a simple defect model. In such a comparison it is of crucial importance to employ corresponding boundary conditions both in the particle and in the continuum calculations. Here, we formulate the continuum problem in a way that makes it analogous to the electrostatics problem of finding the potential of a point charge in periodic boundary conditions. The continuum calculations can then be carried out using the technique of Ewald summation. For interstitials, the displacement fields predicted by elasticity theory are accurate at large distances, but large deviations occur near the defect for distances of up to 10 lattice spacings. For vacancies, the elasticity theory predictions obtained for the simple model do not reproduce the numerical results even far away from the defect.