Atomistic-to-continuum multiscale modeling with long-range electrostatic interactions in ionic solids

DOI10.1016/J.JMPS.2013.09.025zbMATH Open1323.74020arXiv1310.2500OpenAlexW2145372241WikidataQ59924541 ScholiaQ59924541MaRDI QIDQ748722FDOQ748722

Authors: Jason Marshall, Kaushik Dayal 

Publication date: 30 October 2015

Published in: Journal of the Mechanics and Physics of Solids (Search for Journal in Brave)

Abstract: We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that make these materials of critical importance. Examples include solid electrolytes that conduct current through the motion of charged point defects, and complex oxide ferroelectrics that display multifunctionality through the motion of domain wall defects. Therefore, it is important to understand the structure of defects and their response to electrical and mechanical fields. A central hurdle, however, is that interactions in ionic solids include both short-range atomic interactions as well as long-range electrostatic interactions. Existing atomistic-to-continuum multi-scale methods, such as the Quasicontinuum method, are applicable only when the atomic interactions are short-range. In addition, empirical reductions of quantum mechanics to density functional models are unable to capture key phenomena of interest in these materials. To address this open problem, we develop a multiscale atomistic method to coarse-grain the long-range electrical interactions in ionic crystals with defects. In these settings, the charge density is rapidly varying, but in an almost-periodic manner. The key idea is to use the polarization density field as a multiscale mediator that enables efficient coarse-graining by exploiting the almost-periodic nature of the variation. In regions far from the defect, where the crystal is close-to-perfect, the polarization field serves as a proxy that enables us to avoid accounting for the details of the charge variation. We combine this approach for long-range electrostatics with the standard Quasicontinuum method for short-range interactions to achieve an efficient multiscale atomistic-to-continuum method.

Full work available at URL: https://arxiv.org/abs/1310.2500

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zbMATH Keywords

long-range interactionselectromechanicsmultiscale modelingquasicontinuum methodatomistics

Mathematics Subject Classification ID

Electro- and magnetostatics (78A30) Electromagnetic effects in solid mechanics (74F15) Crystalline structure (74E15)

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Cited In (5)

• Leading-order nonlocal kinetic energy in peridynamics for consistent energetics and wave dispersion
• Discrete-to-continuum limits of long-range electrical interactions in nanostructures
• Surfactant stabilized bubbles flowing in a Newtonian fluid
• Harmonic Surface Mapping Algorithm for Electrostatic Potentials in an Atomistic/Continuum Hybrid Model for Electrolyte Solutions
• The Charge-Group Summation Method for Electrostatics of Periodic Crystals

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