Ferroelectric properties of BaxSr1?xTiO3 solid solutions obtained by molecular dynamics simulation
Ferroelectric properties of BaxSr1?xTiO3 solid solutions obtained by molecular dynamics simulation
复制标题
DOI：
10.1088/0953-8984/16/20/019
复制
发表时间：
2004-05
期刊：
影响因子：
--
通讯作者：
S. Tinte;M. Stachiotti;S. Phillpot;M. Sepliarsky;D. Wolf;R. Migoni
中科院分区：
文献类型：
--
作者：
S. Tinte;M. Stachiotti;S. Phillpot;M. Sepliarsky;D. Wolf;R. Migoni
开发了描述钛酸钡和钛酸锶复杂铁电行为的经典壳模型势，并用于模拟 BaxSr1?xTiO3 固溶体。很好地描述了温度与成分相图，并分析了结构和极化的局部行为。结果表明，固溶体的铁电性质可以通过平均密度和局部化学环境的影响来理解。模拟中再现了实验观察到的在低 x 时 Tc 周围的静态介电峰展宽，并且似乎与平均体积有关，而不是与局部化学环境有关。
Classical shell-model potentials for describing the complex ferroelectric behaviour of barium titanate and strontium titanate are developed and used to simulate BaxSr1?xTiO3 solid solutions. The temperature versus composition phase diagram is very well described and the local behaviour of the structure and polarization is analysed. It is shown that the ferroelectric properties of the solid solution can be understood in terms of the effects of average density and the local chemical environment. The experimentally observed static dielectric peak broadening around Tc at low x is reproduced in the simulation and seems to be related to the average volume rather than to the local chemical environment.