The Structure Properties of Carbon Materials Formed in 2,4,6-Triamino-1,3,5-Trinitrobenzene Detonation: A Theoretical Insight for Nucleation of Diamond-like Carbon
Abstract
:1. Introduction
2. Results and Discussion
2.1. Dynamic Structure Evolution of Carbon Clusters
2.2. Final Configures of Carbon Cluster at Different Conditions
2.3. Transformation Mechanism of C sp2- to sp3-Hybrid under 60 GPa
2.4. Diamond-Like Carbon Nucleation Mechanism and Microscopic Structure Characteristics
3. Materials and Methods
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
Abbreviations
TATB | 2,4,6-Triamino-1,3,5-trinitrobenzene |
TNT | 2,4,6-trinitrotoluene |
CJ | Chapman–Jouguet |
PBE | Perdew–Burke–Ernzerhof |
SCF | Self-consistent field |
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He, Z.-H.; Huang, Y.-Y.; Ji, G.-F.; Chen, J.; Wu, Q. The Structure Properties of Carbon Materials Formed in 2,4,6-Triamino-1,3,5-Trinitrobenzene Detonation: A Theoretical Insight for Nucleation of Diamond-like Carbon. Int. J. Mol. Sci. 2023, 24, 12568. https://doi.org/10.3390/ijms241612568
He Z-H, Huang Y-Y, Ji G-F, Chen J, Wu Q. The Structure Properties of Carbon Materials Formed in 2,4,6-Triamino-1,3,5-Trinitrobenzene Detonation: A Theoretical Insight for Nucleation of Diamond-like Carbon. International Journal of Molecular Sciences. 2023; 24(16):12568. https://doi.org/10.3390/ijms241612568
Chicago/Turabian StyleHe, Zheng-Hua, Yao-Yao Huang, Guang-Fu Ji, Jun Chen, and Qiang Wu. 2023. "The Structure Properties of Carbon Materials Formed in 2,4,6-Triamino-1,3,5-Trinitrobenzene Detonation: A Theoretical Insight for Nucleation of Diamond-like Carbon" International Journal of Molecular Sciences 24, no. 16: 12568. https://doi.org/10.3390/ijms241612568