超薄钛酸铅纳米管铁电性和力电耦合特性的第一性原理研究

发布时间：2018-04-26 11:21

本文选题：铁电纳米管 + 钛酸铅　；参考：《无机材料学报》2014年03期

【摘要】：利用基于密度泛函理论的第一性原理的方法研究了超薄钛酸铅(PbTiO3)纳米管的铁电性及力电耦合特性。研究发现对于钛酸铅铁电纳米管结构,即使在其特征尺寸小于铁电薄膜的铁电临界尺寸时,依然存在自发极化。钛酸铅铁电纳米管结构不存在铁电临界尺寸。对纳米管力电耦合效应的研究发现,轴向应变作用会引起包括极化沿轴向方向的铁电相、顺电相和极化沿周向方向的铁电相在内的丰富的相转变。这种相的转变是由于轴向应力所导致的Pb-O共价键的变化所引起的。另一方面,研究了钛酸铅纳米管结构的机械强度,明确了在轴向拉伸和压缩作用下纳米管的临界载荷。
[Abstract]:The ferroelectric and electrical coupling characteristics of ultra-thin lead titanate (PbTiO3) nanotube are studied by the method of the first principle based on density functional theory. It is found that there is still spontaneous polarization for the structure of lead-iron titanate nanotube, even when its characteristic size is less than the ferroelectric critical size of ferroelectric thin film. There is no critical size of the ferroelectric structure. The study of the force and electric coupling effect of the nanotube has found that the axial strain will lead to the rich phase transition of the ferroelectric phase, including the polarization along the axial direction, the electric phase and the ferroelectric phase in the direction of the circumferential direction. The phase transition is due to the variation of the Pb-O covalent bond caused by the axial stress. On the other hand, the mechanical strength of the structure of lead titanate nanotube was studied, and the critical load of nanotubes under axial tension and compression was defined.

【作者单位】：中国工程物理研究院总体工程研究所;日本京都大学机械工程与科学系;
【基金】：中国工程物理研究院科学技术发展基金(2013B0302044) 中国工程物理研究院总体工程研究所科技专项重点项目(2013KJZ02)~~
【分类号】：TM221

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