Theoretical elastic stiffness, structure stability and thermal conductivity of La2Zr2O7 pyrochlore

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	Theoretical elastic stiffness, structure stability and thermal conductivity of La2Zr2O7 pyrochlore
	B. Liu ; J. Y. Wang ; Y. C. Zhou ; T. Liao ; F. Z. Li
刊名	Acta Materialia
	2007
卷号	55 期号:9 页码:2949-2957
关键词	density functional theory (DFT) local density approximations (LDA) electronic structure mechanical properties thermal conductivity ab-initio oxide pyrochlores barrier coatings zirconia a(2)b(2)o(7) simulation pressure crystals
ISSN号	1359-6454
中文摘要	Elastic stiffness and electronic structure of La2Zr2O7 were calculated by means of the first-principles pseudopotential total energy method. The equation of state (EOS), elastic parameters (including the full set of second-order elastic coefficients, bulk modulus and Young's modulus) and elastic anisotropy were reported. Furthermore, pressure dependence of crystal structure, electronic structure, and bond strengths were investigated. It is found that, although the La2Zr2O7 lattice is stable at high pressures, its electronic structure and atomic bonding are definitely disturbed by the applied pressure. The crystal structure of La2Zr2O7 approaches that of the fluorite-type lattice at high pressures. The strengths of different interatomic bonds in La2Zr2O7 are examined by considering bond-length contractions at various pressures. In addition, the results based on quantum-mechanical-scale calculation clarify the nature of low thermal conductivity of La2Zr2O7 at elevated temperatures. (c) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
原文出处	://WOS:000246653000004
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/33687]
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,Y. C. Zhou,et al. Theoretical elastic stiffness, structure stability and thermal conductivity of La2Zr2O7 pyrochlore[J]. Acta Materialia,2007,55(9):2949-2957.
APA	B. Liu,J. Y. Wang,Y. C. Zhou,T. Liao,&F. Z. Li.(2007).Theoretical elastic stiffness, structure stability and thermal conductivity of La2Zr2O7 pyrochlore.Acta Materialia,55(9),2949-2957.
MLA	B. Liu,et al."Theoretical elastic stiffness, structure stability and thermal conductivity of La2Zr2O7 pyrochlore".Acta Materialia 55.9(2007):2949-2957.