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

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	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
	2010
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 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.
部门归属	[liu, b.; wang, j. y.; li, f. z.; zhou, y. c.] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. [liu, b.; li, f. z.] chinese acad sci, grad sch, beijing 100039, peoples r china. [wang, j. y.] chinese acad sci, int ctr mat phys, inst met res, shenyang 110016, peoples r china.;wang, jy (reprint author), chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china;jywang@imr.ac.cn
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
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31264
专题	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.