| ATOMIC AND MOLECULAR PHYSICS |
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Analysis of Transition Mechanism of Cubic Boron Nitride Single Crystals under High Pressure-High Temperature with Valence Electron Structure Calculation |
| Mei-Zhe Lv1, Bin Xu2**, Li-Chao Cai1, Feng Jia2, Xing-Dong Yuan2 |
1School of Materials Science and Engineering, Shandong University, Jinan 250101
1School of Materials Science and Engineering, Shandong Jianzhu University, Jinan 250101
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| Cite this article: |
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Mei-Zhe Lv, Bin Xu, Li-Chao Cai et al 2019 Chin. Phys. Lett. 36 013101 |
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Abstract The possibilities of hexagonal boron nitride (hBN) and lithium boron nitride (Li$_{3}$BN$_{2}$) transition into cubic boron nitride (cBN) under synthetic pressure 5.0 GPa and synthetic temperature 1700 K are analyzed with the use of the empirical electron theory of solids and molecules. The relative differences in electron density are calculated for dozens of bi-phase interfaces hBN/cBN, Li$_{3}$BN$_{2}$/cBN. These relative differences of hBN/cBN are in good agreement with the first order of approximation ($ < $10%), while those of Li$_{3}$BN$_{2}$/cBN are much greater than 10%. This analysis suggests that Li$_{3}$BN$_{2}$ is impossible to be intermediate phase but is a catalyst and cBN should be directly transformed by hBN.
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Received: 13 September 2018
Published: 25 December 2018
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| PACS: |
31.15.bu
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(Semi-empirical and empirical calculations (differential overlap, Hückel, PPP methods, etc.))
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64.70.mf
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(Theory and modeling of specific liquid crystal transitions, including computer simulation)
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61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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31.15.bt
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(Statistical model calculations (including Thomas-Fermi and Thomas-Fermi-Dirac models))
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| Fund: Supported by the National Natural Science Foundation of China under Grant No 51272139. |
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