Theoretical elastic stiffness, structural stability and thermal conductivity of La2T2O7 (T = Ge, Ti, Sn, Zr, Hf) pyrochlore

doi:10.1016/j.actamat.2010.04.031

IMR OpenIR

	Theoretical elastic stiffness, structural stability and thermal conductivity of La2T2O7 (T = Ge, Ti, Sn, Zr, Hf) pyrochlore
	Liu, B.1,2; Wang, J. Y.1,3; Li, F. Z.1,2; Zhou, Y. C.1
通讯作者	Wang, J. Y.(jywang@imr.ac.cn)
	2010-08-01
发表期刊	ACTA MATERIALIA
ISSN	1359-6454
卷号	58 期号:13 页码:4369-4377
摘要	In order to achieve better understanding of the structural/property relationships of La2T2O7 (T = Ge, Ti, Sn, Zr, Hf) pyrochlore, first-principles calculations were conducted to investigate the bonding characteristics, elastic stiffness, structural stability and minimum thermal conductivity. The results show that the relatively weak La-O bonds play a predominant role in determining the structural stability, mechanical and thermal properties of these compounds. In addition, the elastic and thermal properties are influenced when the T atom changes from Ge to Hf. When the bonding strength is enhanced by applying hydrostatic pressure, apart from c(11), c(12), and B, which normally increase at high pressures, it is found that the shear elastic moduli, c(44) and G, which relate to the shear deformation resistance, abnormally remain almost constant. The underlying mechanism may help to explain the damage tolerance of pyrochlore compounds. After comprehensive consideration of the elastic anisotropy, a modified David Clarke-type equation is used to calculate the minimum thermal conductivity of the studied pyrochlore materials, which display an extraordinary low thermal conductivity. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
关键词	Non-binary oxides Mechanical properties Thermal conductivity Density functional theory Local density approximations (LDA)
资助者	National Outstanding Young Scientist Foundation ; Natural Sciences Foundation of China
DOI	10.1016/j.actamat.2010.04.031
收录类别	SCI
语种	英语
资助项目	National Outstanding Young Scientist Foundation[59925208] ; Natural Sciences Foundation of China[50672102] ; Natural Sciences Foundation of China[90403027] ; Natural Sciences Foundation of China[50302011] ; Natural Sciences Foundation of China[50832008]
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000279787100008
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：163[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/102428
专题	中国科学院金属研究所
通讯作者	Wang, J. Y.
作者单位	1.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Inst Met Res, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Liu, B.,Wang, J. Y.,Li, F. Z.,et al. Theoretical elastic stiffness, structural stability and thermal conductivity of La2T2O7 (T = Ge, Ti, Sn, Zr, Hf) pyrochlore[J]. ACTA MATERIALIA,2010,58(13):4369-4377.
APA	Liu, B.,Wang, J. Y.,Li, F. Z.,&Zhou, Y. C..(2010).Theoretical elastic stiffness, structural stability and thermal conductivity of La2T2O7 (T = Ge, Ti, Sn, Zr, Hf) pyrochlore.ACTA MATERIALIA,58(13),4369-4377.
MLA	Liu, B.,et al."Theoretical elastic stiffness, structural stability and thermal conductivity of La2T2O7 (T = Ge, Ti, Sn, Zr, Hf) pyrochlore".ACTA MATERIALIA 58.13(2010):4369-4377.