Theoretical Study on the Relationship Between Crystal Chemistry and Properties of Quaternary Y-Si-O-N Oxynitrides

IMR OpenIR

	Theoretical Study on the Relationship Between Crystal Chemistry and Properties of Quaternary Y-Si-O-N Oxynitrides
	Sun, LC; Liu, B; Wang, JM; Li, Z; Wang, JY; Wang, JY (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, High Performance Ceram Div, Shenyang 110016, Peoples R China.
	2016-07-01
发表期刊	JOURNAL OF THE AMERICAN CERAMIC SOCIETY
ISSN	0002-7820
卷号	99 期号:7 页码:2442-2450
摘要	Y-Si-O-N quaternary oxynitrides ( Y5Si3O12N, Y4Si2O7N2, YSiO2N, Y2Si3O3N4, and Y3Si5ON9) are recognized as important secondary grain-boundary phases in silicon nitride and believed to have important impacts on the high-temperature mechanical properties and thermal conductivity of Si3N4 ceramic. In this work, equilibrium crystal structures, theoretical mechanical properties ( second-order elastic constants, polycrystalline bulk modulus, shear modulus, Young's modulus, and Vickers hardness) of the five quaternary phases are calculated using first-principle total energy calculations. Meanwhile, temperature dependence of thermal conductivities of all five compounds is obtained based on Debye-Clarke model and Slack equation. On the basis of theoretical prediction, we establish the relationship between the componential ( cation/anion or cation/cation ratios) and structural characteristics ( bonding configurations) and mechanical/thermal properties. Our results are expected to provide helpful guidelines to improve the performances of Y-Si-O-N ceramics, and further guide the optimization of mechanical and thermal properties of Si3N4 by properly tailoring the secondary grain-boundary phases.
部门归属	[sun, luchao ; wang, jiemin ; li, zhen ; wang, jingyang] chinese acad sci, shenyang natl lab mat sci, inst met res, high performance ceram div, shenyang 110016, peoples r china ; [liu, bin] shanghai univ, sch mat sci & engn, shanghai 200444, peoples r china
关键词	Oxynitride First-principles Calculation Mechanical Property Thermal Conductivity
学科领域	Materials Science, Ceramics
收录类别	sci
语种	英语
WOS记录号	WOS:000384995800033
引用统计	被引频次：15[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/321006/76327
专题	中国科学院金属研究所
通讯作者	Wang, JY (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, High Performance Ceram Div, Shenyang 110016, Peoples R China.
推荐引用方式 GB/T 7714	Sun, LC,Liu, B,Wang, JM,et al. Theoretical Study on the Relationship Between Crystal Chemistry and Properties of Quaternary Y-Si-O-N Oxynitrides[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY,2016,99(7):2442-2450.
APA	Sun, LC,Liu, B,Wang, JM,Li, Z,Wang, JY,&Wang, JY .(2016).Theoretical Study on the Relationship Between Crystal Chemistry and Properties of Quaternary Y-Si-O-N Oxynitrides.JOURNAL OF THE AMERICAN CERAMIC SOCIETY,99(7),2442-2450.
MLA	Sun, LC,et al."Theoretical Study on the Relationship Between Crystal Chemistry and Properties of Quaternary Y-Si-O-N Oxynitrides".JOURNAL OF THE AMERICAN CERAMIC SOCIETY 99.7(2016):2442-2450.