corner
corner
APS » Journals » Phys. Rev. Lett. » Volume 91 » Issue 1
< Previous Article | Next Article >

Phys. Rev. Lett. 91, 015502 (2003) [4 pages]

Hardness of Covalent Crystals

Download: PDF (97 kB) Buy this article Export: BibTeX or EndNote (RIS)

Faming Gao1, Julong He1, Erdong Wu2, Shimin Liu1, Dongli Yu1, Dongchun Li1, Siyuan Zhang3, and Yongjun Tian1,4,*
1Key Laboratory of Metastable Materials Science and Technology, College of Materials Science and Engineering, Yanshan University, Qinhuangdao 066004, China
2Shenyang National Laboratory for Materials Science, Chinese Academy of Sciences, Shenyang 110016, China
3Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
4Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210008, China

Received 17 January 2003; published 2 July 2003

See accompanying Physics Focus

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 β-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.

© 2003 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.91.015502
DOI:
10.1103/PhysRevLett.91.015502
PACS:
62.20.Qp, 71.15.Mb, 81.05.Zx

*Email address: fhcl@ysu.edu.cn

 
< Previous Article | Next Article >