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首页> 外文期刊>Physica, B. Condensed Matter >Dynamical behavior of the phase transition of strained BaTiO3 from atomistic simulations
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Dynamical behavior of the phase transition of strained BaTiO3 from atomistic simulations

机译：原子模拟的应变BaTiO3相变动力学行为

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摘要

Using an atomistic shell model we study the temperature dependence of the ferroelectric properties of BaTiO3 under biaxial compressive strain applicable to growth on perovskites substrate. Molecular dynamics simulations show a "r -> c -> p" sequence of phase transitions when temperature is increased, and the absence of an "ac phase". The first-order paraelectric-to-ferroelectric phase transition presents in bulk changes to a second-order one as a consequence of the in-plane constraint imposed by the mechanical boundary conditions. From the tetragonal ferroelectric c phase, the transition takes place in a finite range of temperature where the lattice parameter normal to the plane keeps approximately constant until T-c is reached. Analysis of the local polarization behavior reveals an order-disorder dynamics as the dominant mechanism of the transition.
机译：使用原子壳模型，我们研究了适用于钙钛矿衬底上生长的双轴压缩应变下BaTiO3铁电性能的温度依赖性。分子动力学模拟表明，当温度升高时，相变的顺序为“ r-> c-> p”，并且没有“ ac相”。由于机械边界条件施加的平面内约束，一阶顺电-铁电相变整体呈现出二阶变化。从四方铁电体c相开始，转变发生在有限的温度范围内，在该温度范围内，垂直于平面的晶格参数大致保持恒定，直到达到T-c。对局部极化行为的分析表明，有序-无序动力学是转变的主要机制。

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