中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Theoretical elastic stiffness, structural stability and thermal conductivity of La2T2O7 (T = Ge, Ti, Sn, Zr, Hf) pyrochlore

文献类型:期刊论文

作者Liu, B.1,2; Wang, J. Y.2,3; Li, F. Z.1,2; Zhou, Y. C.2
刊名ACTA MATERIALIA
出版日期2010-08-01
卷号58期号:13页码:4369-4377
关键词Non-binary oxides Mechanical properties Thermal conductivity Density functional theory Local density approximations (LDA)
ISSN号1359-6454
DOI10.1016/j.actamat.2010.04.031
通讯作者Wang, J. Y.(jywang@imr.ac.cn)
英文摘要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.
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
语种英语
WOS记录号WOS:000279787100008
出版者PERGAMON-ELSEVIER SCIENCE LTD
资助机构National Outstanding Young Scientist Foundation ; Natural Sciences Foundation of China
源URL[http://ir.imr.ac.cn/handle/321006/102427]  
专题金属研究所_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, Grad Sch, Beijing 100039, Peoples R China
2.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, 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.

入库方式: OAI收割

来源:金属研究所

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