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Density Functional Theory Investigation of Sodium Azide at High Pressure
| Content Provider | Semantic Scholar |
|---|---|
| Author | Steele, Brad A. Landerville, Aaron C. Oleynik, Ivan I. |
| Copyright Year | 2017 |
| Abstract | High pressure experiments utilizing Raman spectroscopy indicate that the α phase of sodium azide undergoes a polymeric phase transition at high pressure. In this work, the structural and vibrational properties, including the first order Raman and infrared spectra, of the α phase of sodium azide are calculated using first-principles density functional theory up to 92 GPa. The equation of state of α−NaN3 is obtained within the quasi-harmonic approximation at various temperatures. Each Raman-active mode blue shifts under compression whereas the doubly degenerate IR-active azide bending mode red-shifts under compression. However, at 70 GPa, the intensity of the Bu IR-active bending mode decreases substantially, and a new distorted azide bending lattice mode appears in the IR spectrum. In contrast to the bending mode, this new mode blue-shifts under compression. No new modes appear in the Raman spectra at high pressure, indicating that the changes in the Raman spectrum seen in experiment at high pressure are signs of new high nitrogen content structures, but not due to sodium azide. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://scholarcommons.usf.edu/cgi/viewcontent.cgi?article=1006&context=phy_facpub&httpsredir=1&referer= |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Abnormal degeneration Azides Bending - Changing basic body position Compression Decompression Sickness Density functional theory Experiment Functional theories of grammar Phase Transition Polymers Quasi-harmonic approximation Raman scattering Sodium Azide Spectroscopy, Near-Infrared |
| Content Type | Text |
| Resource Type | Article |
