Theoretical elastic stiffness, structural stability and thermal conductivity of La(2)T(2)O(7) (T = Ge, Ti, Sn, Zr, Hf) pyrochlore

CORC > 金属研究所 > 中国科学院金属研究所

	Theoretical elastic stiffness, structural stability and thermal conductivity of La(2)T(2)O(7) (T = Ge, Ti, Sn, Zr, Hf) pyrochlore
	B. Liu ; J. Y. Wang ; F. Z. Li ; Y. C. Zhou
刊名	Acta Materialia
	2010
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) oxide pyrochlores a(2)b(2)o(7) simulation disorder
ISSN号	1359-6454
中文摘要	In order to achieve better understanding of the structural/property relationships of La(2)T(2)O(7) (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.
原文出处	://WOS:000279787100008
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/31264]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	B. Liu,J. Y. Wang,F. Z. Li,et al. Theoretical elastic stiffness, structural stability and thermal conductivity of La(2)T(2)O(7) (T = Ge, Ti, Sn, Zr, Hf) pyrochlore[J]. Acta Materialia,2010,58(13):4369-4377.
APA	B. Liu,J. Y. Wang,F. Z. Li,&Y. C. Zhou.(2010).Theoretical elastic stiffness, structural stability and thermal conductivity of La(2)T(2)O(7) (T = Ge, Ti, Sn, Zr, Hf) pyrochlore.Acta Materialia,58(13),4369-4377.
MLA	B. Liu,et al."Theoretical elastic stiffness, structural stability and thermal conductivity of La(2)T(2)O(7) (T = Ge, Ti, Sn, Zr, Hf) pyrochlore".Acta Materialia 58.13(2010):4369-4377.