| Autor: |
P. Anees, N. Yedukondalu, G. Vaitheeswaran, M. C. Valsakumar |
| Rok vydání: |
2017 |
| Předmět: |
|
| Zdroj: |
AIP Conference Proceedings. |
| ISSN: |
0094-243X |
| DOI: |
10.1063/1.4980593 |
| Popis: |
Understanding the crystal structure, bonding and stability are crucial to explore the potential applications of an energetic material. In the present work, we made a detailed analysis of crystal structure, hydrogen bonding, equation of state and vibrational spectra of AN-IV using van der Waals density functional calculations. The obtained ground state properties are in good agreement with the experimental data. The calculated elastic moduli show that the AN-IV is mechanically stable. The computed elastic and equilibrium bulk moduli indicate the soft nature of this material. We have also calculated the zone center phonon frequencies. The crystal structure of AN-IV with Pmmn symmetry is found to be dynamically unstable at the center of the Brillouin zone within the harmonic approximation. Our calculations suggest that anharmonic effects play a major role in determining the stability of the energetic material under investigation. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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