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
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
摘要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.
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.
2008, Vol. 25 
