Phase competition in bismuth layered structure based on first principles thermodynamics

被引:0
|
作者
Qiu, Rui-Hao [1 ,2 ]
Li, Yong-Xiang [3 ]
Zhang, Wen-Qing [1 ]
机构
[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
来源
Wuji Cailiao Xuebao/Journal of Inorganic Materials | 2014年 / 29卷 / 11期
关键词
Bismuth layered oxides - Disordered structures - First principles - Layered Structures - Phase competition - Temperature dependence - Thermodynamic mechanism - Vibrational entropy;
D O I
10.15541/jim20140122
中图分类号
学科分类号
摘要
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. ©, 2014, Science Press. All right reserved.
引用
收藏
页码:1156 / 1160
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