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Investigation of electromechanical properties in ferroelectric thin films using Monte Carlo simulation

机译:铁电薄膜中机电性能的蒙特卡罗模拟研究

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Electromechanical properties of ferroelectric thin films are investigated using a two-dimensional four-state Potts model and Monte Carlo simulation. In this model, the mechanical energy density induced by strains of individual cells is included in the system Hamiltonian, in addition to the contributions from dipole-dipole and electric-field-dipole couplings. Moreover, the dipole of each individual perovskite cell is aligned to one of the four mutually perpendicular directions. Four different states of dipole orientations can be defined. The deformation of each cell is associated with its dipole orientation, resulting in two different strain states. Polarization-electric-field hysteresis loops, butterfly loops for both transverse and longitudinal strains against electric field, as well as the phase-transition temperature under different stresses and anisotropy conditions are simulated. Results are comparable to the experimental measurements.
机译:使用二维四态Potts模型和蒙特卡洛模拟研究了铁电薄膜的机电性能。在该模型中,除了偶极-偶极和电场-偶极耦合的贡献之外,系统哈密顿量还包括由单个细胞的应变诱导的机械能密度。此外,每个单独的钙钛矿晶胞的偶极与四个相互垂直的方向之一对齐。可以定义偶极子取向的四种不同状态。每个单元的变形与其偶极子定向相关联,从而导致两个不同的应变状态。模拟了极化电场的磁滞回线,针对电场的横向和纵向应变的蝶形回路以及在不同应力和各向异性条件下的相变温度。结果与实验测量结果相当。

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