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

[2] University of Chinese Academy of Sciences, Beijing

[3] The Key Laboratory of Inorganic Functional Materials and Device, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai

来源：

Wuji Cailiao Xuebao/Journal of Inorganic Materials | 2014年 / 29卷 / 11期

基金：

中国国家自然科学基金;

关键词：

Bismuth layered oxides; First principles thermodynamics; Phase competition;

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

页码：1156 / 1160

页数：4

共 17 条

[1]

Park B., Kang B., Bu S., Et al., Lanthanum-substituted bismuth titanate for use in non-volatile memories, Nature, 401, 6754, pp. 682-684, (1999)

[2]

Yan H., Zhang H., Ubic R., Et al., A lead-free high-curie-point ferroelectric ceramic, CaBi2Nb2O9, Advanced Materials, 17, 10, pp. 1261-1265, (2005)

[3]

Ghosez P., Triscone J.M., Multiferroics: coupling of three lattice instabilities, Nature Materials, 10, 4, pp. 269-270, (2011)

[4]

Tinte S., Stachiotti M., Multiferroic behavior of Aurivillius Bi4Mn3O12 from first principles, Physical Review B, 85, 22, pp. 1-6, (2012)

[5]

Choi W.S., Chisholm M.F., Singh D.J., Et al., Wide bandgap tunability in complex transition metal oxides by site-specific substitution, Nature Communications, 3, (2012)

[6]

Yang S., Seidel J., Byrnes S., Et al., Above-bandgap voltages from ferroelectric photovoltaic devices, Nature Nanotechnology, 5, 2, pp. 143-147, (2010)

[7]

Muramatsu K., Shimazu M., Tanaka J., Et al., High n-value phases in the complex bismuth oxides with layered structure, Bi2CaNan-2NbnO3n+3, Journal of Solid State Chemistry, 36, 2, pp. 179-182, (1981)

[8]

Zhang S.T., Chen Y.F., Sun H.P., Et al., Structural and electrical properties of c-axis epitaxial homologous Srm-3Bi4TimO3m+3 (m=3, 4, 5, and 6) thin films, Journal of Applied Physics, 94, 1, pp. 544-550, (2003)

[9]

Zurbuchen M.A., Sherman V.O., Tagantsev A.K., Et al., Synthesis, structure, and electrical behavior of Sr4Bi4Ti7O24, Journal of Applied Physics, 107, 2, (2010)

[10]

Zurbuchen M.A., Podraza N.J., Schubert J., Et al., Synthesis of the superlattice complex oxide Sr5Bi4Ti8O27 and its band gap behavior, Applied Physics Letters, 100, 22, (2012)

← 1 2 →