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

Zhang, Yihui; Xu, Ran; Liu, Bin; Fang, Daining

doi:10.1016/j.jmps.2012.04.012

Cited by 14 publications

(7 citation statements)

References 89 publications

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“…Theoretical work on ferroelectrics includes first-principles [19][20][21][22][23][24], atomic-level [25][26][27][28][29][30], and phase field modelling and simulations [14][15][16][31][32][33][34][35][36][37][38][39][40][41][42][43][44]. First-principles approaches are typically based on the density functional theory [19], and have been successfully used to determine intrinsic material properties [19,20], as well as to study domain walls [21] and domain patterns in nanowires [22], ultrathin films [23] and single-crystals [24].…”

Section: Introductionmentioning

confidence: 99%

Phase coexistence near the polymorphic phase boundary

2019

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A novel multiphase field theory for ferroelectric systems in the vicinity of a polymorphic phase boundary (PPB) is developed by coupling the Landau-Devonshire thermodynamic potentials of the individual phases. The model naturally predicts metastable coexistence of the rhombohedral (R) and tetragonal (T) phases near the PPB temperature, T P P B = 43 • C, for the BZT-40BCT system, and provides a maximum temperature of coexistence, T C,0 = 49.9 • C, in agreement with experiments. For T > T P P B , results show that metastable coexistence of two ferroelectric phases is a result of a phase transformation-induced polarization rotation plus switching mechanism. Metastable domains of the low-temperature R phase coexist with the high-temperature, thermodynamically stable T phase for long periods of time, from minutes to hours. For T < T P P B , the coexistence time is on the order of tens of seconds due to a decreased thermal energy that suppresses the polarization rotation plus switching mechanism. Further, the kinetics of macroscopic T→R phase transformation is accelerated by a large thermodynamic driving force and high mobility.

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Section: Introductionmentioning

confidence: 99%

Phase coexistence near the polymorphic phase boundary

2019

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“…electric or gravitational fields [24]. Considering an electromechanical problem, an external force vector acting on particle i can be calculated by…”

Section: Molecular Statics Algorithmmentioning

confidence: 99%

Molecular statics simulations of ferroelectric barium titanate in the rhombohedral phase

Endres

Steinmann

2015

GAMM-Mitteilungen

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Ferroelectric functional materials improved tremendously over the last decades. Therefore not only the material science regarding material manufacturing but also simulation models and algorithms have been developed further. There are two fundamentally different types of models available. Firstly, particle based models describe material as a discrete particle system. Secondly, continuum mechanics describe material as a continuum. Both continuum mechanics and the particle based methods have their benefits and disadvantages. Still the main disadvantage of particle based methods are the enormous computational costs. In this work the fundamentals of a molecular statics algorithm for the simulation of ferroelectric functional materials are elucidated in order to reduce the computational costs. Furthermore barium titanate has been simulated in order to demonstrate the applicability of the molecular statics algorithm. Since the computational costs of molecular statics are highly reduced compared to other atomistic algorithms larger systems can be calculated more efficiently.

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“…MS results are from [9], MD 1 results are from [21], MD 2 results are from [27], ab initio results are from [28] and experimental data are from [26]. All results are at or near 0 K. Reference configuration: Equilibrium configuration: polarization behavior in [0 0 1] T -direction for head to head and tail to tail configurations.…”

Section: Tablementioning

confidence: 99%

“…Molecular dynamics (MD) simulations are able to calculate larger systems but still the computational costs are very high. Thus we apply a molecular statics (MS) algorithm in order to simulate domain configurations on the atomistic scale efficiently [9]. Experiments have shown the existence of different domain configurations at the length scale of about 0.1 mm [10].…”

Section: Introductionmentioning

confidence: 99%