A density functional study of zinc oxide elastic properties under high pressure

doi:10.1007/978-94-007-4911-5-20

IMECH-IR > 流固耦合系统力学重点实验室

	A density functional study of zinc oxide elastic properties under high pressure
	Wang BB; Zhao YP(赵亚溥)
会议录名称	IUTAM Symposium on Surface Effects in the Mechanics of Nanomaterials and Heterostructures - Proceedings of the IUTAM Symposium
	2013
页码	229-245
会议名称	IUTAM Symposium on Surface Effects in the Mechanics of Nanomaterials and Heterostructures, 2010
会议日期	August 8, 2010 - August 12, 2010
会议地点	Beijing, China
摘要	Zinc Oxide (ZnO) material has been widely used in piezoelectric devices, electro-optic devices, and biomedical sensors, etc. Among three crystal phases, ZnO with wurtzite structure (B4) is most common; thus it usually exists in natural ZnO materials. ZnO with zinc blend structure (B3) is another common crystal phase, which is metastable in nature. As observed by researchers, ZnO materials synthesized by chemical vapor deposition (CVD), which is one of the most popular methods to synthesize nanomaterials, have both B3 and B4 structures. In this paper, we discussed the elasticity and crystal structure of ZnO with the two structures under high pressure from 0 to 10 GPa. The CAmbridge Serial Total Energy Package (CASTEP) based on density functional theory (DFT) was used to perform the calculations. Both local density approximation (LDA) and generalized gradient approximation (GGA) were employed for comparison. We found that all the lattice constants decreased with the increasing pressure, and the relationship was linear, while the bulk moduli increased with the increasing environment pressure. However, the elastic constants (including C11, C12 and C44 for B3; C11, C12, C13, C33 and C44 for B4) showed a more sophisticated trend, which could be attributed to the particular symmetry of the crystal structure. The elastic constants denoting the elasticity of longitudinal directions would become larger with the increasing pressure, while the others show irregular trends. The results in this paper will be helpful in widening the application of devices based on ZnO nanomaterials. © Springer Science+Business Media Dordrecht 2013.
关键词	Biosensors Blending Chemical vapor deposition Crystal symmetry Crystals Density functional theory Elastic constants Elasticity II VI semiconductors Lattice constants Local density approximation Nanocomposites Nanostructured materials Zinc sulfide Chemical vapor depositions (CVD) Density functional study Elastic properties Environment pressure Generalized gradient approximations Longitudinal direction Multi scale simulation Zinc blend structure
ISBN号	9789400749108
收录类别	EI
语种	英语
引用统计
文献类型	会议论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/77991
专题	流固耦合系统力学重点实验室
作者单位	State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Science, Beijing; 100190, China
推荐引用方式 GB/T 7714	Wang BB,Zhao YP. A density functional study of zinc oxide elastic properties under high pressure[C]IUTAM Symposium on Surface Effects in the Mechanics of Nanomaterials and Heterostructures - Proceedings of the IUTAM Symposium,2013:229-245.

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