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首页> 外文期刊>Review of Scientific Instruments >Microstrain in tetragonal lead-zirconate-titanate: The effect of pressure on the ionic displacements
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Microstrain in tetragonal lead-zirconate-titanate: The effect of pressure on the ionic displacements

机译：四方晶钛酸铅钛酸盐中的微应变：压力对离子位移的影响

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摘要

Piezoelectric materials respond to external stimuli by adjusting atomic positions. In solid-solutions, the changes occurring in atomic scale are very complex since the short- and long-range order are different. Standard methods used in diffraction data analysis fail to model the short-range order accurately. Pressure-induced cation displacements in ferroelectric Pb(Zr0.45Ti0.55)O3 perovskite oxide are modeled by starting from a short-range order. We show that the model gives the average structure correctly and properly describes the local structure. The origin of the microstrain in lead zirconate titanate is the spatially varying Zr and Ti concentration and atomic distances, which is taken into account in the simulation. High-pressure neutron powder diffraction and simulation techniques are applied for the determination of atomic positions and bond-valences as a function of pressure. Under hydrostatic pressure, the material loses its piezoelectric properties far before the transition to the cubic phase takes place. The total cation valence +6 is preserved up to 3.31 GPa by compensating the increasing B-cation valence by decreasing Pb-displacement from the high-symmetry position. At 3.31 GPa, Pb-displacement is zero and the material is no more ferroelectric. This is also the pressure at which the Pb-valence is minimized. The average structure is still tetragonal. The model for microstrain predicts that the transition occurs over a finite pressure range: Pb-displacements are spatially varying and follow the distribution of Zr and Ti ions.
机译：压电材料通过调节原子位置来响应外部刺激。在固溶体中，原子尺度发生的变化非常复杂，因为短程和长程顺序不同。衍射数据分析中使用的标准方法无法对短程有序进行精确建模。铁电体Pb（Zr 0.45 Ti 0.55 ）O 3 钙钛矿氧化物中压力诱导的阳离子位移的模拟是从短程开始的。我们证明该模型正确给出了平均结构并正确描述了局部结构。钛酸锆钛酸铅中的微应变的起源是空间变化的Zr和Ti浓度以及原子距离，在模拟中已将其考虑在内。高压中子粉末衍射和模拟技术用于确定原子位置和键合价随压力的变化。在静水压力下，该材料在过渡到立方相之前就失去了压电性能。通过减少高对称位置的Pb位移，补偿增加的B阳离子价，可将总阳离子价+6保留到3.31 GPa。在3.31 GPa时，Pb位移为零，该材料不再是铁电体。这也是使铅价最小化的压力。平均结构仍然是四方的。微应变模型预测该转变发生在有限的压力范围内：Pb位移在空间上变化，并遵循Zr和Ti离子的分布。

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