Ab initio elastic stiffness of nano-laminate (MxM '(2-x))AlC (M and M ' = Ti, V and Cr) solid solution

IMR OpenIR

	Ab initio elastic stiffness of nano-laminate (MxM '(2-x))AlC (M and M ' = Ti, V and Cr) solid solution
	J. Y. Wang; Y. C. Zhou
	2004
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	16 期号:16 页码:2819-2827
摘要	We have investigated the elastic stiffness and electronic band structure of nanolaminate (MxM2-x')AIC solid solutions, where M and M' = Ti, V and Cr by means of the ab initio pseudopotential total energy method. The second-order elastic constants, bulk moduli and anisotropic Young's moduli are computed for the solid solutions, in which x is changed from 0 to 2 in steps of 0.5. The bulk moduli of (MxM2-x')AIC is found to be approximately the average of the two end M(2)AIC and M-2'AIC phases as the substitution content x, as well as the valence electron concentration (VEC), varies in the compounds. On the other hand, the shear modulus c(44), which by itself represents a pure shear shape change and has a direct relationship with hardness, saturates to a maximum as VEC is in the range 8.4-8.6. It implies that solid solution hardening may be operative for alloys having VEC values in this range. Furthermore, trends in the elastic stiffness are interpreted in terms of the electronic band structure. We show that monotonically incrementing the bulk moduli is attributed to the occupying states involving transition-metal d-Al p covalent bonding and metal-to-metal dd bonding. The maximum in c44, on the other hand, originates from completely filling the shear resistive transition-metal d-Al p bonding states. Most importantly, we predict a method to optimize the desired elastic stiffness by properly tuning the valence electron concentration of (MxM2-x')AIC ceramics.
部门归属	shenyang natl lab mat sci, met res inst, chinese acad sci, shenyang 110016, peoples r china. chinese acad sci, met res inst, int ctr mat phys, shenyang 110016, peoples r china.;wang, jy (reprint author), shenyang natl lab mat sci, met res inst, chinese acad sci, shenyang 110016, peoples r china
关键词	Behavior Phases
URL	查看原文
WOS记录号	WOS:000221482900012
引用统计	被引频次：79[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/321006/35585
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. Y. Wang,Y. C. Zhou. Ab initio elastic stiffness of nano-laminate (MxM '(2-x))AlC (M and M ' = Ti, V and Cr) solid solution[J]. Journal of Physics-Condensed Matter,2004,16(16):2819-2827.
APA	J. Y. Wang,&Y. C. Zhou.(2004).Ab initio elastic stiffness of nano-laminate (MxM '(2-x))AlC (M and M ' = Ti, V and Cr) solid solution.Journal of Physics-Condensed Matter,16(16),2819-2827.
MLA	J. Y. Wang,et al."Ab initio elastic stiffness of nano-laminate (MxM '(2-x))AlC (M and M ' = Ti, V and Cr) solid solution".Journal of Physics-Condensed Matter 16.16(2004):2819-2827.