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
	2007
发表期刊	Acta Materialia
ISSN	1359-6454
卷号	55 期号:9 页码:2949-2957
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.
部门归属	chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. chinese acad sci, grad sch, beijing 100039, peoples r china. chinese acad sci, inst met res, int ctr mat phys, 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	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
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WOS记录号	WOS:000246653000004
引用统计	被引频次：115[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33687
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,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.