First-principles Study of the Interplay between Grain Boundaries and Domain Walls in Ferroelectric PbTiO3
First-principles Study of the Interplay between Grain Boundaries and Domain Walls in Ferroelectric PbTiO3
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铁电 PbTiO3 晶界与畴壁相互作用的第一性原理研究
DOI：
10.1103/physrevb.83.064110
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发表时间：
2011
影响因子：
3.7
通讯作者：
他
中科院分区：
文献类型：
--
作者：
Takahiro Shimada;他
利用第一性原理电子结构计算和原子壳层模型势模拟相结合的方法，确定了铁电pbti3(111)[10]、3(112)[10]、5(201)[010]和5(301)[010]对称倾斜晶界的结构和能量。重点是晶界，同时也是铁电畴壁。主要结果是，180畴壁在能量上更倾向于存在于a5晶界区域。这被解释为多晶铁电材料中畴壁钉钉的更一般的机制。
Structures and energies of stoichiometric3(111)[10],3(112)[10],5(201)[010], and5(301)[010] symmetrical tilt grain boundaries are determined in the tetragonal ferroelectric PbTiOusing a combination of first-principles electronic-structure calculations and atomistic shell-model-potential simulations. The focus is on grain boundaries, which are ferroelectric domain walls at the same time. A main result is that it is energetically preferential for a 180domain wall to reside in the region of a5 grain boundary. This is interpreted as a more general mechanism for domain-wall pinning in polycrystalline ferroelectric materials.