Relationship between layered crystal structure and mechanical properties of M(3)AlN (M = Zr and Hf): A first-principles investigation

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	Relationship between layered crystal structure and mechanical properties of M(3)AlN (M = Zr and Hf): A first-principles investigation
	J. M. Wang; J. Y. Wang; F. Z. Li; Y. C. Zhou
	2009
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 M(3)AlN (M = Zr and Hf) were studied by first-principles method. M(3)AlN 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 M(3)AlN 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. M(3)AlN 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 M(3)AlN 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 M(3)AlN are similar with those of other "quasi-ductile" ceramics, such as MAX phases, LaPO(4) monazite, and gamma-Y(2)Si(2)O(7). The results further suggest that M(3)AlN nitrides should be quasi-ductile and damage tolerant.
部门归属	[wang, jiemin; wang, jingyang; li, fangzhi; zhou, yanchun] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [wang, jiemin; li, fangzhi] chinese acad sci, grad sch, beijing 100039, peoples r china.;wang, jy (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china;jywang@imr.ac.cn
关键词	Electronic-structure Ternary Carbides Ceramics Optimization Zr2al3c4 Systems Solids Ti2alc
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32357
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. M. Wang,J. Y. Wang,F. Z. Li,et al. Relationship between layered crystal structure and mechanical properties of M(3)AlN (M = Zr and Hf): A first-principles investigation[J]. Journal of Materials Research,2009,24(12):3523-3532.
APA	J. M. Wang,J. Y. Wang,F. Z. Li,&Y. C. Zhou.(2009).Relationship between layered crystal structure and mechanical properties of M(3)AlN (M = Zr and Hf): A first-principles investigation.Journal of Materials Research,24(12),3523-3532.
MLA	J. M. Wang,et al."Relationship between layered crystal structure and mechanical properties of M(3)AlN (M = Zr and Hf): A first-principles investigation".Journal of Materials Research 24.12(2009):3523-3532.