Relationship between layered crystal structure and mechanical properties of M3AlN (M = Zr and Hf): A first-principles investigation

doi:10.1557/JMR.2009.0437

IMR OpenIR

	Relationship between layered crystal structure and mechanical properties of M3AlN (M = Zr and Hf): A first-principles investigation
	Wang, Jiemin 1,2; Wang, Jingyang 1; Li, Fangzhi 1,2; Zhou, Yanchun 1
通讯作者	Wang, Jingyang(jywang@imr.ac.cn)
	2009-12-01
发表期刊	JOURNAL OF MATERIALS RESEARCH
ISSN	0884-2914
卷号	24 期号:12 页码:3523-3532
摘要	Bonding character, elastic mechanical parameters, ideal strengths, and atomistic shear deformation mechanisms of M3AlN (M = Zr and Hf) were studied by first-principles method. M3AlN exhibits layered chemical bonding character due to the alternately stacking of relatively soft AI-M and strong N-M covalent bonds. The second-order elastic constants and mechanical parameters of M3AlN were reported for the first time. The stress-strain relationships for different deformation modes were studied and the ideal shear and tensile strength were obtained. M3AlN ceramics are predicted to be "quasi-ductile" layered nitrides based on the low shear-modulus-to-bulk-modulus ratios, positive Cauchy pressure (c(12)-c(44)), and lower ideal shear strength compared to ideal tensile strength. Investigation of the atomistic shear deformation mechanism of M3AlN shows that stretching of soft Al-Hf bonds and relatively weak bridge N-Hf1 bonds dominate the shear deformation; while the rigid N-Hf2 bonds resist against the applied shear strain. Chemical bonding characteristics and shear deformation mechanism of M3AlN are similar with those of other "quasi-ductile" ceramics, such as MAX phases, LaPO4 monazite, and gamma-Y2Si2O7. The results further suggest that M3AlN nitrides should be quasi-ductile and damage tolerant.
资助者	National Outstanding Young Scientist Foundation ; Natural Sciences Foundation of China
DOI	10.1557/JMR.2009.0437
收录类别	SCI
语种	英语
资助项目	National Outstanding Young Scientist Foundation[59925208] ; Natural Sciences Foundation of China[50672102] ; Natural Sciences Foundation of China[90403027] ; Natural Sciences Foundation of China[50302011]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000272412500006
出版者	CAMBRIDGE UNIV PRESS
引用统计	被引频次：4[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/321006/99396
专题	中国科学院金属研究所
通讯作者	Wang, Jingyang
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
推荐引用方式 GB/T 7714	Wang, Jiemin,Wang, Jingyang,Li, Fangzhi,et al. Relationship between layered crystal structure and mechanical properties of M3AlN (M = Zr and Hf): A first-principles investigation[J]. JOURNAL OF MATERIALS RESEARCH,2009,24(12):3523-3532.
APA	Wang, Jiemin,Wang, Jingyang,Li, Fangzhi,&Zhou, Yanchun.(2009).Relationship between layered crystal structure and mechanical properties of M3AlN (M = Zr and Hf): A first-principles investigation.JOURNAL OF MATERIALS RESEARCH,24(12),3523-3532.
MLA	Wang, Jiemin,et al."Relationship between layered crystal structure and mechanical properties of M3AlN (M = Zr and Hf): A first-principles investigation".JOURNAL OF MATERIALS RESEARCH 24.12(2009):3523-3532.