A Simple Theoretical Method to Predict the Hardness of Pure Metal Crystals |
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| Authors: | JIN Yun-Fei YE Xiang-Xi LI Jing-Tian ZHANG Wen-Xian ZHUANG Jun NING Xi-Jing |
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| Affiliation: | Institute of Modern Physics, Fudan University, Shanghai 200433 Applied Ion Beam Physics Laboratory, Key Laboratory of the Ministry of Education, Fudan University, Shanghai 200433 Department of Optical Science and Engineering, State Key Lab for Advanced Photonic Materials and Devices, Fudan University, Shanghai 200433 |
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| Abstract: | Design of superhard bulk materials requires predicting their hardness, challenging current theories for material design. By introducing a concept of condensing force (CF), it is shown via initio calculations for fcc (Ni, Cu, Al, Ir, Rh, Au, Ag, Pd) and hcp Re crystals that materials with larger CF can have greater hardness. Since the calculation of CF is easy, this method might prove a convenient way to evaluate the hardness of newly designed materials. |
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| Keywords: | 62.20.Qp 61.50.Ah |
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