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Tao Yang, Longlong Fan, Yilin Wang, Kun Lin, Jun Chen, and Xianran Xing, Semi-empirical estimation for enhancing negative thermal expansion in PbTiO3-based perovskites, Int. J. Miner. Metall. Mater., 29(2022), No. 4, pp.783-786. https://dx.doi.org/10.1007/s12613-021-2390-3
Tao Yang, Longlong Fan, Yilin Wang, Kun Lin, Jun Chen, and Xianran Xing, Semi-empirical estimation for enhancing negative thermal expansion in PbTiO3-based perovskites, Int. J. Miner. Metall. Mater., 29(2022), No. 4, pp.783-786. https://dx.doi.org/10.1007/s12613-021-2390-3
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PbTiO3基钙钛矿化合物负热膨胀增强的半经验估算方法

摘要: 作为一种典型的负热膨胀材料,PbTiO3有着较高的居里温度、较大的负热膨胀系数、较强的自发极化等而受到广泛研究。近些年来一些学者也提出不同的机理来解释PbTiO3基化合物负热膨胀的成因,其中铁电热致收缩机理最具代表性,但它并不能准确预测PbTiO3基化合物负热膨胀是否增强。本文提出一个半经验公式,即对比PbTiO3及其相关体系一定温度区间(室温到居里温度)的畸变程度,可以方便快捷地判断该体系负热膨胀是否增强。我们通过该方法找到了负热膨胀增强体系0.6PbTiO3–0.4Bi(GaxFe1−x)O3,变温X射线衍射和结构精修表明该体系的负热膨胀性在0.6PbTiO3–0.4BiFeO3的基础上进一步增强。我们对目前报道的PbTiO3基负热膨胀增强体系进行了统计,证明所有体系均符合该经验公式。本文提出的经验公式为进一步发现新的PbTiO3基负热膨胀增强化合物提供了简便方法。

 

Semi-empirical estimation for enhancing negative thermal expansion in PbTiO3-based perovskites

Abstract: Generally, most materials expand when heated and contract when cooled, whereas negative thermal expansion (NTE) materials are very rare. As a typical NTE material, PbTiO3 and related compounds have drawn particular interest in recent years. The discovery of an enhanced NTE system in PbTiO3 is beneficial to deepen our understanding of its mechanism and regulate its properties. At present, the method of discriminating an enhanced NTE material based on PbTiO3 is not universal. Here, we propose a semi-empirical method through evaluating the average lattice distortion in related systems to estimate the relative coefficient of thermal expansion conveniently. The rationality of the method was verified by the analysis of the 0.6PbTiO3–0.4Bi(GaxFe1−x)O3 system. So far, all PbTiO3-based compounds with enhanced NTE conform well to this method. This method provides the possibility to find more enhanced NTE PbTiO3-based materials.

 

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