Back to Search Start Over

Electrostatic treatment of charged interfaces in classical atomistic simulations

Authors :
Tao, Cong
Mutter, Daniel
Urban, Daniel F.
Elsässer, Christian
Source :
Modelling Simul. Mater. Sci. Eng. 30 (2022) 055004
Publication Year :
2021

Abstract

Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for model systems of increasing complexity, both neutral and charged, and with either open or periodic boundary conditions. This allows to correctly interpret results of classical atomistic simulations which are directly affected by the appearance of these potentials. We demonstrate our approach at the example of a strontium titanite (SrTiO$_3$) supercell containing an asymmetric tilt grain boundary. The formation energies of charged oxygen vacancies and the relaxed interface structure are calculated based on an interatomic rigid-ion potential, and the results are analyzed in consideration of the electrostatic effects.<br />Comment: 23 pages, 9 figures

Details

Database :
arXiv
Journal :
Modelling Simul. Mater. Sci. Eng. 30 (2022) 055004
Publication Type :
Report
Accession number :
edsarx.2110.02118
Document Type :
Working Paper
Full Text :
https://doi.org/10.1088/1361-651X/ac6e79