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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
Corresponding AuthorWang, J. Y.(jywang@imr.ac.cn)
2010-08-01
Source PublicationACTA MATERIALIA
ISSN1359-6454
Volume58Issue:13Pages:4369-4377
AbstractIn 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.
KeywordNon-binary oxides Mechanical properties Thermal conductivity Density functional theory Local density approximations (LDA)
Funding OrganizationNational Outstanding Young Scientist Foundation ; Natural Sciences Foundation of China
DOI10.1016/j.actamat.2010.04.031
Indexed BySCI
Language英语
Funding ProjectNational 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 Research AreaMaterials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectMaterials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000279787100008
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Cited Times:107[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/102428
Collection中国科学院金属研究所
Corresponding AuthorWang, J. Y.
Affiliation1.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
Recommended Citation
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.
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