Hardness of covalent crystals

被引：880

作者：

Gao, FM ^{[1
]}

He, JL

Wu, ED

Liu, SM

Yu, DL

Li, DC

Zhang, SY

Tian, YJ

机构：

[1] Yanshan Univ, Key Lab Metastable Mat Sci & Technol, Coll Mat Sci & Engn, Qinhuangdao 066004, Peoples R China

[2] Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China

[3] Chinese Acad Sci, Changchun Inst Appl Chem, Lab Rare Earth Chem & Phys, Changchun 130022, Peoples R China

[4] Nanjing Univ, Solid State Microstruct Lab, Nanjing 210008, Peoples R China

来源：

PHYSICAL REVIEW LETTERS | 2003年 / 91卷 / 01期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1103/PhysRevLett.91.015502

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Based on the idea that the hardness of covalent crystal is intrinsic and equivalent to the sum of the resistance to the indenter of each bond per unit area, a semiempirical method for the evaluation of hardness of multicomponent crystals is presented. Applied to beta-BC2N crystal, the predicted value of hardness is in good agreement with the experimental value. It is found that bond density or electronic density, bond length, and degree of covalent bonding are three determinative factors for the hardness of a polar covalent crystal. Our method offers the advantage of applicability to a broad class of materials and initializes a link between macroscopic property and electronic structure from first principles calculation.

引用

页数：4

共 29 条

[11] Vacancy hardening and softening in transition metal carbides and nitrides [J].