Molecular Dynamics Simulation Study of the Plastic/Ferroelectric Crystal Quinuclidinium Perrhenate
Molecular Dynamics Simulation Study of the Plastic/Ferroelectric Crystal Quinuclidinium Perrhenate
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DOI：
10.1021/acs.jpcc.9b09559
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发表时间：
2020-01-23
影响因子：
3.7
通讯作者：
Harada, Jun
中科院分区：
文献类型：
--
作者：
Yoneya, Makoto;Harada, Jun
用分子动力学模拟方法研究了第一个塑料/铁电晶体的结构和动力学性质。我们的模拟结果表明，铁电中温相(ITP)中的偶极取向优先分布在三个各向异性取向周围，并在三个各向异性取向之间动态跳跃，这与高温塑料晶相的各向同性分布和旋转明显不同。我们还发现，随着氢键相互作用的减弱，铁电ITP的模拟温度范围缩小并最终消失。这些结果表明，ITP的出现在很大程度上取决于氢键相互作用和热无序之间的平衡和竞争。
The structures and dynamics of quinuclidinium perrhenate, which is the first example of a plastic/ferroelectric crystal, were investigated by molecular dynamics simulation. Our simulation results showed that the quinuclidinium dipole orientations in the ferroelectric intermediate temperature phase (ITP) were preferentially distributed around three anisotropic orientations and dynamically jumped among them, which is distinctly different from the isotropic distribution and rotation of the high-temperature plastic crystal phase. We also found that the simulated temperature range of the ferroelectric ITP shrank and finally disappeared with the weakening of the hydrogen-bond interactions. These results imply that the appearance of the ITP crucially depends on the balance and competition between hydrogen-bond interactions and thermal disorder.