Theoretical elastic stiffness of quaternary crystal Y3Si5N9O by first-principles investigation

doi:10.1103/PhysRevB.77.104117

IMR OpenIR

	Theoretical elastic stiffness of quaternary crystal Y3Si5N9O by first-principles investigation
	Wang, Jingyang 1,2; Zhou, Yanchun 2; Lin, Zhijun 2; Ohno, Takahisa 3
通讯作者	Wang, Jingyang(jywang@imr.ac.cn)
	2008-03-01
发表期刊	PHYSICAL REVIEW B
ISSN	1098-0121
卷号	77 期号:10 页码:5
摘要	The theoretical elastic stiffness of Y3Si5N9O, the only Y-Si-O-N quaternary crystal that contains a framework of corner-sharing SiN4 and/or SiON3 tetrahedron in three dimensions, was investigated using the first-principles total energy calculations. The full set of second order elastic coefficients, polycrystalline bulk and shear moduli, and anisotropic elastic moduli were reported and further compared with those of Y2O3 and beta-Si3N4. The equation of state and compressibility of Y3Si5N9O were investigated at pressures up to 50 GPa. The crystal structure is stable up to 50 GPa and exhibits anisotropic compressibility under hydrostatic pressure. The relatively softer YN6 and/or YN5O polyhedra are more prone to distort or deform than the SiN4 and/or SiON3 tetrahedra. Therefore, although the crystal structure of Y3Si5N9O contains a Si-N-O framework similar to that in beta-Si3N4, it displays elastic stiffness between those of Y2O3 and beta-Si3N4.
DOI	10.1103/PhysRevB.77.104117
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000254542700033
出版者	AMER PHYSICAL SOC
引用统计	被引频次：11[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/321006/93551
专题	中国科学院金属研究所
通讯作者	Wang, Jingyang
作者单位	1.Natl Inst Mat Sci, ICYS, Tsukuba, Ibaraki 3050044, Japan 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, High Performance Ceram Div, Shenyang 110016, Peoples R China 3.Natl Inst Mat Sci, Tsukuba, Ibaraki 3050047, Japan
推荐引用方式 GB/T 7714	Wang, Jingyang,Zhou, Yanchun,Lin, Zhijun,et al. Theoretical elastic stiffness of quaternary crystal Y3Si5N9O by first-principles investigation[J]. PHYSICAL REVIEW B,2008,77(10):5.
APA	Wang, Jingyang,Zhou, Yanchun,Lin, Zhijun,&Ohno, Takahisa.(2008).Theoretical elastic stiffness of quaternary crystal Y3Si5N9O by first-principles investigation.PHYSICAL REVIEW B,77(10),5.
MLA	Wang, Jingyang,et al."Theoretical elastic stiffness of quaternary crystal Y3Si5N9O by first-principles investigation".PHYSICAL REVIEW B 77.10(2008):5.