1. The 'bimodal effect' of the bulk modulus of rare-earth titanate pyrochlore
- Author
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Dongyan Yang, Yuhong Li, J. Wen, L.Y. Dong, C.G. Liu, and Li-Chuan Chen
- Subjects
010302 applied physics ,Bulk modulus ,Materials science ,General Computer Science ,Condensed matter physics ,Rare earth ,Pyrochlore ,General Physics and Astronomy ,Modulus ,Mineralogy ,02 engineering and technology ,General Chemistry ,engineering.material ,021001 nanoscience & nanotechnology ,01 natural sciences ,Titanate ,Bond length ,Computational Mathematics ,Mechanics of Materials ,Lattice (order) ,0103 physical sciences ,engineering ,General Materials Science ,0210 nano-technology - Abstract
First-principles calculations have been carried out to study the bulk modulus, the lattice parameters and the bond length of RE 2 Ti 2 O 7 (RE = La, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu) pyrochlores. The relationship of the bulk modulus and the bond length of RE 2 Ti 2 O 7 have been analyzed qualitatively. Both the bulk modulus and the 〈RE-O 48 f 〉 bond present the “bimodal effect” and 〈RE-O 48 f 〉 bond may have a significant effect on the bulk modulus.
- Published
- 2016