The "bimodal effect" of the bulk modulus of rare-earth titanate pyrochlore

被引：8
|
作者：
Liu, C. G. [1 ]
Chen, L. J. [1 ,2 ]
Yang, D. Y. [1 ]
Wen, J. [1 ]
Dong, L. Y. [1 ]
Li, Y. H. [1 ]
机构：
[1] Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China
[2] Henan Elect Power Generat Ltd Co, Pingdingshan Generat Branch, China Power Investment Corp, Pingdingshan 467312, Peoples R China
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2016年 / 114卷
基金：
中国国家自然科学基金;
关键词：
First-principle calculations; Bimodal effect; Bulk modulus; Bond length; A(2)B(2)O(7);
D O I：
10.1016/j.commatsci.2015.12.024
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
First-principles calculations have been carried out to study the bulk modulus, the lattice parameters and the bond length of RE2Ti2O7 (RE = La, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu) pyrochlores. The relationship of the bulk modulus and the bond length of RE2Ti2O7 have been analyzed qualitatively. Both the bulk modulus and the < RE-O-48f > bond present the "bimodal effect" and < RE-O-48f > bond may have a significant effect on the bulk modulus. (C) 2016 Elsevier B.V. All rights reserved.
引用
收藏
页码：233 / 235
页数：3
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