Analysis of Transition Mechanism of Cubic Boron Nitride Single Crystals under High Pressure-High Temperature with Valence Electron Structure Calculation

作     者：Mei-Zhe Lv Bin Xu Li-Chao Cai Feng Jia Xing-Dong Yuan 吕美哲;许斌;蔡立超;贾凤;袁兴栋

作者机构：School of Materials Science and Engineering Shandong University School of Materials Science and Engineering Shandong Jianzhu University 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2019年第36卷第1期

页      面：10-13页

核心收录：

学科分类：07[理学] 0702[理学-物理学] 

基　　金：Supported by the National Natural Science Foundation of China under Grant No 51272139 

主　　题：Transition Mechanism Cubic Boron Valence Electron Structure Calculation 

摘      要：The possibilities of hexagonal boron nitride(hBN) and lithium boron nitride(Li_3BN_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_3BN_2/cBN. These relative differences of hBN/cBN are in good agreement with the first order of approximation(10%), while those of Li_3BN_2/cBN are much greater than 10%.This analysis suggests that Li_3BN_2 is impossible to be intermediate phase but is a catalyst and cBN should be directly transformed by hBN.