铋层状化合物相竞争关系的第一性原理热力学研究

doi:10.15541/jim20140122

无机材料学报 ›› 2014, Vol. 29 ›› Issue (11): 1156-1160.DOI: 10.15541/jim20140122

铋层状化合物相竞争关系的第一性原理热力学研究

邱锐浩^1,2, 李永祥³, 张文清¹

(1. 中国科学院上海硅酸盐研究所, 高性能陶瓷和超微结构国家重点实验室, 上海 200050; 2. 中国科学院大学, 北京 100049; 3. 中国科学院上海硅酸盐研究所, 无机功能材料与器件重点实验室, 上海 200050)

收稿日期:2014-03-14 修回日期:2014-04-10 出版日期:2014-11-20 网络出版日期:2014-10-24
作者简介:邱锐浩(1988–), 男, 硕士研究生. E-mail: rqiu@student.sic.ac.cn
基金资助:
国家自然科学基金重点项目(50932007) National Natural Science Foundation of China (50932007)

Phase Competition in Bismuth Layered Structure Based on First Principles Thermodynamics

QIU Rui-Hao^1,2, LI Yong-Xiang³, ZHANG Wen-Qing¹

(1. State Key Laboratory of High Performance Ceramics and Superfine Microstructures, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China; 2. University of Chinese Academy of Sciences, Beijing 100049, China; 3. The Key Laboratory of Inorganic Functional Materials and Device, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China)

Received:2014-03-14 Revised:2014-04-10 Published:2014-11-20 Online:2014-10-24
About author:QIU Rui-Hao. E-mail: rqiu@student.sic.ac.cn

摘要/Abstract

摘要：

铋层状材料纯相的合成存在着很多困难, 阻碍了此类材料的广泛应用。本工作利用第一性原理热力学方法研究了三个经典同源铋层状化合物系列CaBi₂Nb₂O₉-nNaNbO₃、Bi₄Ti₃O₁₂-nSrTiO₃和Bi₄Ti₃O₁₂-nCaTiO₃的不同层数相之间的竞争关系, 试图揭示其相稳定性的热力学机制。结合第一性原理计算, 建立了相对Gibbs能量与钙钛矿化学势之间的定量关系, 并依此来分析不同层数相之间的竞争。分析表明, 随着化学势升高, 这三个体系中除了两个相外, 其他相都能够在某一特定范围内达到最稳定, 可以解释实验上观察到的某些样品中的相混合和无序等现象。相竞争演化的温度依赖关系被分成构型熵和振动熵两部分贡献, 前者改变了相竞争的关系, 而后者仅仅增加低层相的稳定范围。

关键词: 铋层状氧化物, 第一性原理热力学, 相竞争

Abstract:

The difficulties of synthesis of pure Aurivillius phases largely impede them from extensive application. In this work, the first principles thermodynamics approach was applied to investigate the phase competition relation of three homologous Aurivillius series CaBi₂Nb₂O₉-nNaNbO₃, Bi₄Ti₃O₁₂-nSrTiO₃ and Bi₄Ti₃O₁₂-nCaTiO₃, in order to uncover the thermodynamic mechanism of the phase stability. The competition among different phases was analyzed by the relative Gibbs energy as a function of chemical potential of perovskite unit. The analysis reveals that most phases are able to overcome others to be the most stable ones in a certain range as chemical potential increases, which can be applied to interpret the relevant experimental phenomena including the phase mixture and disordered structures. Temperature dependence of phase competition evolutions are also studied based on the configurational and vibrational entropy effect, the former effect changes the competition relations of different phases, while the latter only increases the stable range of the lower phases.

Key words: bismuth layered oxides, first principles thermodynamics, phase competition

中图分类号:

O482
TM22

邱锐浩, 李永祥, 张文清. 铋层状化合物相竞争关系的第一性原理热力学研究[J]. 无机材料学报, 2014, 29(11): 1156-1160.

QIU Rui-Hao, LI Yong-Xiang, ZHANG Wen-Qing. Phase Competition in Bismuth Layered Structure Based on First Principles Thermodynamics[J]. Journal of Inorganic Materials, 2014, 29(11): 1156-1160.

图/表 3

图1 不同相的相对Gibbs能量与钙钛矿化学势的函数关系

Fig. 1 Gibbs energy of different phases relative to the elemental phase as a function of chemical potential of Perovskite units Those different phases are indicated by different colors and different types of line

图2 铋层状材料生长的理想堆叠模型

Fig. 2 Stacking model of growth of bismuth layered structure

图3 三个系列随温度升高(从0增加至1273 K)的相竞争演化

Fig. 3 Phase competition evolution of the above three series as temperature increases from 0 K to 1273 K Phases with different number of layers are indicated by different colors, and phases at different temperature are indicated by different types of line, dash line for those at 0 K and solid line for those at 1273 K

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铋层状化合物相竞争关系的第一性原理热力学研究

Phase Competition in Bismuth Layered Structure Based on First Principles Thermodynamics

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