Abstract
在壳模型的基础上, 通过分子动力学方法模拟了压强对Bi 4 Ti 3 O 12 (BIT)铁电相变行为的影响. 为了提高模拟的准确性, 在原有势参数的基础上增加了Ti-Ti短程相互作用势. 计算得出了温度为300K时BIT单晶的铁电正交B2cb相在 x 方向和 z 方向的自发极化强度分别为39.4μC/cm 2 和0, 与实验结果较好的吻合. 然后模拟了压强对BIT相变行为的影响. 模拟结果表明: BIT单晶在压强从-2 GPa到24 GPa范围内, 经历了两次结构相变, 分别发生在 6 GPa和20 GPa处. 这种对称性的改变类似于在环境压力条件下温度导致BIT单晶对称性的改变. 因而模拟结果为研究压强引起BIT的相变行为提供了理论依据.
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