A Simple Theoretical Method to Predict the Hardness of Pure Metal Crystals
JIN Yun-Fei1,2, YE Xiang-Xi1,2, LI Jing-Tian1,2, ZHANG Wen-Xian3, ZHUANG Jun3, NING Xi-Jing1,2
1Institute of Modern Physics, Fudan University, Shanghai 200433 2Applied Ion Beam Physics Laboratory, Key Laboratory of the Ministry of Education, Fudan University, Shanghai 200433 3Department of Optical Science and Engineering, State Key Lab for Advanced Photonic Materials and Devices, Fudan University, Shanghai 200433
A Simple Theoretical Method to Predict the Hardness of Pure Metal Crystals
JIN Yun-Fei1,2, YE Xiang-Xi1,2, LI Jing-Tian1,2, ZHANG Wen-Xian3, ZHUANG Jun3, NING Xi-Jing1,2
1Institute of Modern Physics, Fudan University, Shanghai 200433 2Applied Ion Beam Physics Laboratory, Key Laboratory of the Ministry of Education, Fudan University, Shanghai 200433 3Department of Optical Science and Engineering, State Key Lab for Advanced Photonic Materials and Devices, Fudan University, Shanghai 200433
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.
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.
(Theory of crystal structure, crystal symmetry; calculations and modeling)
引用本文:
JIN Yun-Fei;YE Xiang-Xi;LI Jing-Tian;ZHANG Wen-Xian;ZHUANG Jun;NING Xi-Jing;. A Simple Theoretical Method to Predict the Hardness of Pure Metal Crystals[J]. 中国物理快报, 2010, 27(7): 76201-076201.
JIN Yun-Fei, YE Xiang-Xi, LI Jing-Tian, ZHANG Wen-Xian, ZHUANG Jun, NING Xi-Jing,. A Simple Theoretical Method to Predict the Hardness of Pure Metal Crystals. Chin. Phys. Lett., 2010, 27(7): 76201-076201.
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2010, Vol. 27 
