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

被引：18

作者：

Hu, Qing-Miao ^{[1
,2
]}

Kadas, Krisztina ^{[3
,4
]}

Hogmark, Sture ^{[5
]}

Yang, Rui ^{[1
]}

Johansson, Borje ^{[2
]}

Vitos, Levente ^{[2
,3
,4
,6
,7
]}

机构：

[1] Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China

[2] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

[3] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, SE-75121 Uppsala, Sweden

[4] Res Inst Solid State Phys & Opt, H-1525 Budapest, Hungary

[5] Uppsala Univ, Dept Mat Sci, SE-75121 Uppsala, Sweden

[6] Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China

[7] Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China

来源：

JOURNAL OF APPLIED PHYSICS | 2008年 / 103卷 / 08期

基金：

中国国家自然科学基金; 匈牙利科学研究基金会;

关键词：

D O I：

10.1063/1.2904857

中图分类号：

O59 [应用物理学];

学科分类号：

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 (TiN1-xCx), off-stoichiometric transition-metal nitrides (TiN1-x and VN1-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.

引用

页数：9

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