The Analysis of the Transformation Mechanism of cBN Crystals with the First-Principle Calculation
To clarify the synthesis mechanism of cubic boron nitride (cBN) with catalysts at high temperature and high pressure, we calculate the surface energy of the main phases in the Li-N-B synthesis system using the first-principle method. Based on the density functional theory, the surface energy of low-...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2020-01-01
|
| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2020/8653032 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832546927857631232 |
|---|---|
| author | Lichao Cai Bin Xu Meizhe Lv Xiaohong Fan |
| author_facet | Lichao Cai Bin Xu Meizhe Lv Xiaohong Fan |
| author_sort | Lichao Cai |
| collection | DOAJ |
| description | To clarify the synthesis mechanism of cubic boron nitride (cBN) with catalysts at high temperature and high pressure, we calculate the surface energy of the main phases in the Li-N-B synthesis system using the first-principle method. Based on the density functional theory, the surface energy of low-index surfaces of cBN, hexagonal boron nitride (hBN), and lithium boron nitride (Li3BN2) at the cBN synthetic temperature of 1700 K and synthetic pressure of 5.0 GPa is calculated. The surface energy of the main low-index surfaces of cBN is σ (111) > σ (001) > σ (110), that of hBN is σ101¯0 > σ112¯0 > σ (0001), and that of Li3BN2 is σ (100) > σ (110) > σ (001). The energy orders of the main low-index surfaces were well contrary to the corresponding orders of the valence electron density of the low-index surfaces of cBN, hBN, and Li3BN2, which were calculated by the empirical electron theory (EET) of solids and molecules. The result shows that the calculation results in this paper are well consistent with the previous results of the EET theory and support for the results of the “direct transformation of hBN to cBN under the catalysis of Li3BN2” obtained by the EET theory. |
| format | Article |
| id | doaj-art-23e002b1e20544c4829c52bd3df786ac |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2020-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-23e002b1e20544c4829c52bd3df786ac2025-02-03T06:46:31ZengWileyJournal of Chemistry2090-90632090-90712020-01-01202010.1155/2020/86530328653032The Analysis of the Transformation Mechanism of cBN Crystals with the First-Principle CalculationLichao Cai0Bin Xu1Meizhe Lv2Xiaohong Fan3School of Materials Science and Engineering, Shandong University, Jinan 250101, ChinaSchool of Materials Science and Engineering, Shandong University, Jinan 250101, ChinaSchool of Materials Science and Engineering, Shandong Jianzhu University, Jinan 250101, ChinaSchool of Materials Science and Engineering, Shandong Jianzhu University, Jinan 250101, ChinaTo clarify the synthesis mechanism of cubic boron nitride (cBN) with catalysts at high temperature and high pressure, we calculate the surface energy of the main phases in the Li-N-B synthesis system using the first-principle method. Based on the density functional theory, the surface energy of low-index surfaces of cBN, hexagonal boron nitride (hBN), and lithium boron nitride (Li3BN2) at the cBN synthetic temperature of 1700 K and synthetic pressure of 5.0 GPa is calculated. The surface energy of the main low-index surfaces of cBN is σ (111) > σ (001) > σ (110), that of hBN is σ101¯0 > σ112¯0 > σ (0001), and that of Li3BN2 is σ (100) > σ (110) > σ (001). The energy orders of the main low-index surfaces were well contrary to the corresponding orders of the valence electron density of the low-index surfaces of cBN, hBN, and Li3BN2, which were calculated by the empirical electron theory (EET) of solids and molecules. The result shows that the calculation results in this paper are well consistent with the previous results of the EET theory and support for the results of the “direct transformation of hBN to cBN under the catalysis of Li3BN2” obtained by the EET theory.http://dx.doi.org/10.1155/2020/8653032 |
| spellingShingle | Lichao Cai Bin Xu Meizhe Lv Xiaohong Fan The Analysis of the Transformation Mechanism of cBN Crystals with the First-Principle Calculation Journal of Chemistry |
| title | The Analysis of the Transformation Mechanism of cBN Crystals with the First-Principle Calculation |
| title_full | The Analysis of the Transformation Mechanism of cBN Crystals with the First-Principle Calculation |
| title_fullStr | The Analysis of the Transformation Mechanism of cBN Crystals with the First-Principle Calculation |
| title_full_unstemmed | The Analysis of the Transformation Mechanism of cBN Crystals with the First-Principle Calculation |
| title_short | The Analysis of the Transformation Mechanism of cBN Crystals with the First-Principle Calculation |
| title_sort | analysis of the transformation mechanism of cbn crystals with the first principle calculation |
| url | http://dx.doi.org/10.1155/2020/8653032 |
| work_keys_str_mv | AT lichaocai theanalysisofthetransformationmechanismofcbncrystalswiththefirstprinciplecalculation AT binxu theanalysisofthetransformationmechanismofcbncrystalswiththefirstprinciplecalculation AT meizhelv theanalysisofthetransformationmechanismofcbncrystalswiththefirstprinciplecalculation AT xiaohongfan theanalysisofthetransformationmechanismofcbncrystalswiththefirstprinciplecalculation AT lichaocai analysisofthetransformationmechanismofcbncrystalswiththefirstprinciplecalculation AT binxu analysisofthetransformationmechanismofcbncrystalswiththefirstprinciplecalculation AT meizhelv analysisofthetransformationmechanismofcbncrystalswiththefirstprinciplecalculation AT xiaohongfan analysisofthetransformationmechanismofcbncrystalswiththefirstprinciplecalculation |