An electromechanical atomic-scale finite element method for simulating   evolutions of ferroelectric nanodomains

doi:10.1016/j.jmps.2012.04.012

CORC > 北京大学 > 工学院

	An electromechanical atomic-scale finite element method for simulating evolutions of ferroelectric nanodomains
	Zhang, Yihui ; Xu, Ran ; Liu, Bin ; Fang, Daining
刊名	固体力学与固体物理学杂志
	2012
关键词	Ferroelectric material Atomic-scale finite element method Shell model Domain patterns Domain evolutions ANHARMONIC LATTICE STATICS DOMAIN-WALLS THIN-FILMS COMPUTATIONAL MODEL PHASE-TRANSITIONS BARIUM-TITANATE XRPD DIAGRAMS BATIO3 POLARIZATION CRYSTALS
DOI	10.1016/j.jmps.2012.04.012
英文摘要	In this paper, a novel atomic-level computational method of perovskite ferroelectrics is established by combining the shell model and atomic-scale finite element method (AFEM). Its applicability is carefully testified for both bulk and nanoscale ferroelectrics, by comparing the calculated structural parameters and polarizations with the molecular dynamics (MD) simulations, first-principles calculations and experiment results. A comparison of the CPU time demonstrates that the developed method has a computational speed about 10 times over that of shell model MD method and its advantage becomes more evident as the computational scale becomes larger. Moreover, two effective calculation skills of long-range Coulomb force are introduced which can further enhance the computational efficiency by about 10 times. Using the developed atomic-level method, we investigate the various patterns of nanoscale domain structures in BaTiO3 and their evolutions under electrical loadings. A domain structure with coexistence of vortex and streamline polarization patterns is revealed. Furthermore, the simulations of domain evolutions not only reproduce well the two-step 90 degrees domain switching process observed in experiments on single domain under an anti-parallel electric field, but also provide a full evolution diagram among different domain patterns under various electric fields. A quantitative analysis indicates that the direction-dependent coercive field of multi-domain structure can be well described by that of single domain based on a simple analytical model. This study on domain patterns and evolutions may help us understand the behaviors of ferroelectrics from the atomic level. (C) 2012 Elsevier Ltd. All rights reserved.; Materials Science, Multidisciplinary; Mechanics; Physics, Condensed Matter; SCI(E); EI; 0; ARTICLE; 8; 1383-1399; 60
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/232586]
专题	工学院
推荐引用方式 GB/T 7714	Zhang, Yihui,Xu, Ran,Liu, Bin,et al. An electromechanical atomic-scale finite element method for simulating evolutions of ferroelectric nanodomains[J]. 固体力学与固体物理学杂志,2012.
APA	Zhang, Yihui,Xu, Ran,Liu, Bin,&Fang, Daining.(2012).An electromechanical atomic-scale finite element method for simulating evolutions of ferroelectric nanodomains.固体力学与固体物理学杂志.
MLA	Zhang, Yihui,et al."An electromechanical atomic-scale finite element method for simulating evolutions of ferroelectric nanodomains".固体力学与固体物理学杂志 (2012).