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Title: Size effects of 109° domain walls in rhombohedral barium titanate single crystals—A molecular statics analysis

Ferroelectric functional materials are of great interest in science and technology due to their electromechanically coupled material properties. Therefore, ferroelectrics, such as barium titanate, are modeled and simulated at the continuum scale as well as at the atomistic scale. Due to recent advancements in related manufacturing technologies the modeling and simulation of smart materials at the nanometer length scale is getting more important not only to predict but also fundamentally understand the complex material behavior of such materials. In this study, we analyze the size effects of 109° nanodomain walls in ferroelectric barium titanate single crystals in the rhombohedral phase using a recently proposed extended molecular statics algorithm. We study the impact of domain thicknesses on the spontaneous polarization, the coercive field, and the lattice constants. Moreover, we discuss how the electromechanical coupling of an applied electric field and the introduced strain in the converse piezoelectric effect is affected by the thickness of nanodomains.
Authors:
;  [1]
  1. Department of Mechanical Engineering, University of Erlangen - Nuremberg, Paul-Gordan Str. 3, 91052 Erlangen (Germany)
Publication Date:
OSTI Identifier:
22494893
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 119; Journal Issue: 2; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; BARIUM; ELECTRIC FIELDS; FERROELECTRIC MATERIALS; LATTICE PARAMETERS; MANUFACTURING; MONOCRYSTALS; PIEZOELECTRICITY; POLARIZATION; SIMULATION; STRAINS; THICKNESS; TITANATES; TRIGONAL LATTICES