Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory

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	Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory
	Q. M. Hu; K. Kadas; S. Hogmark; R. Yang; B. Johansson; L. Vitos
	2008
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	103 期号:8
摘要	Most of the engineering materials are alloys (solid solutions) and inevitably contain some impurities or defects such as vacancies. However, theoretical predictions of the hardness of this kind of materials have rarely been addressed in literature. In this paper, a hardness formula for multicomponent covalent solid solution is proposed based on the work of Simunek and Vackar [Phys. Rev. Lett. 96, 085501 (2006)]. With this formula, the composition dependence of the hardness is investigated for titanium nitrogencarbide (TiN(1-x)C(x)), off-stoichiometric transition-metal nitrides (TiN(1-x) and VN(1-x)), and B-doped semiconductors. The predicted hardness is in good agreement with experiments. To investigate the most frequently quoted correlation between hardness and elastic modulus, the elastic moduli of the systems involved in this paper have also been calculated. The results show that the elastic moduli cannot be used for rigorous predictions of the hardness of the solid solutions. (c) 2008 American Institute of Physics.
部门归属	[hu, qing-miao; yang, rui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [hu, qing-miao; johansson, borje; vitos, levente] royal inst technol, dept mat sci & engn, se-10044 stockholm, sweden. [kadas, krisztina; vitos, levente] uppsala univ, dept phys, condensed matter theory grp, se-75121 uppsala, sweden. [kadas, krisztina; vitos, levente] res inst solid state phys & opt, h-1525 budapest, hungary. [hogmark, sture] uppsala univ, dept mat sci, se-75121 uppsala, sweden. [vitos, levente] dalian univ technol, sch phys & optoelect technol, dalian 116024, peoples r china. [vitos, levente] dalian univ technol, coll adv sci & technol, dalian 116024, peoples r china.;hu, qm (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china;qmhu@imr.ac.cn
关键词	Cubic Silicon-nitride Ab-initio Mechanical-properties Potential Model Alloys Metal Films Tin Approximation Stability
URL	查看原文
WOS记录号	WOS:000255456200036
引用统计	被引频次：18[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/321006/32822
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Q. M. Hu,K. Kadas,S. Hogmark,et al. Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory[J]. Journal of Applied Physics,2008,103(8).
APA	Q. M. Hu,K. Kadas,S. Hogmark,R. Yang,B. Johansson,&L. Vitos.(2008).Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory.Journal of Applied Physics,103(8).
MLA	Q. M. Hu,et al."Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory".Journal of Applied Physics 103.8(2008).