| Articles |
|
|
|
|
Hardness of Wurtzite-Structured Semiconductors |
| GUO Xiao-Ju1;XU Bo1;LIU Zhong-Yuan1;YU Dong-Li1;HE Ju-Long1;GUO Li-Cong2 |
| 1State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 0660042College of Materials Science and Engineering, Hebei University of Science and Technology, Shijiazhuang 050018 |
|
| Cite this article: |
|
GUO Xiao-Ju, XU Bo, LIU Zhong-Yuan et al 2008 Chin. Phys. Lett. 25 2158-2161 |
|
|
|
|
Abstract Vickers hardness calculations of eleven wurtzite-structured semiconductors are performed based on the microscopic hardness model. All the parameters are obtained from first-principles calculations. There are two types of chemical bonds in wurtzite-structured crystals. The overlap populations of the two types of chemical bonds in lonsdaleite are chosen as Pc for wurtzite structure. The calculated bond ionicity values of the wurtzite-structured semiconductors are in good agreement with the ionicities from the dielectric definition. When the hardness of wurtzite-structured crystal is higher than 20GPa, our calculated Vickers hardness is within 10% accuracy. Therefore, the hardness of novel wurtzite-structured crystal could be estimated from first-principles calculations.
|
| Keywords:
62.20.Qp
71.15.Mb
81.05.Zx
|
|
|
Received: 11 March 2008
Published: 31 May 2008
|
|
| PACS: |
62.20.Qp
|
(Friction, tribology, and hardness)
|
| |
71.15.Mb
|
(Density functional theory, local density approximation, gradient and other corrections)
|
| |
81.05.Zx
|
(New materials: theory, design, and fabrication)
|
|
|
|
|
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
