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Hardness estimation for covalent crystals using empirical electron theory |
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| Authors: | XiaoGuang Luo JinPing Li Ping Hu ShanLiang Dong |
| Institution: | (1) Department of Physics, Changchun University, Changchun, 130022, P.R. China;(2) Key Laboratory of Low Dimensional Materials and Application Technology (Ministry of Education), Xiangtan University, Xiangtan, Hunan, 411105, China;(3) Faculty of Materials and Optoelectronic Physics, Xiangtan University, Xiangtan, Hunan, 411105, China;(4) Department of Mechanical Engineering, University of Alberta, Edmonton, AB, Canada, T6G 2G8; |
| Abstract: | Covalent electrons substantially determine the intrinsic hardness of inorganic crystals. A hardness model is presented on the basis of the Empirical Electron Theory generated from Pauling’s covalent bond length equation and the bond length difference method. The calculated hardness values of inorganic crystals are in good agreement with experimental and other theoretical values. Covalent bond energy with polarity correction can be used as an intrinsic indicator linking microscopic electronic structure to macroscopic hardness. A simple mathematical processing of bond energy is performed to extend the model to multi-bonding or multi-component systems. It is also found that spatial distribution of covalent bonds has a great influence on the hardness of inorganic crystals. |
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