Structural and thermodynamic properties of two polymorphic modifications of the insensitive high explosive 5-nitro-2,4-dihydro-1,2,4-triazol-3-one (NTO) under finite pressures and temperatures from ab initio calculations
作者： A. A. Rykounov
DOI: 10.1039/C5CE01429H
关键词: Vibrational spectra 、 Ab initio quantum chemistry methods 、 Nitro 、 Relative stability 、 Thermodynamics 、 Chemistry 、 Structural change 、 Explosive material
摘要: The effect of finite pressures and temperatures on the structural thermodynamic properties two polymorphic modifications a promising insensitive high explosive 5-nitro-2,4-dihydro-1,2,4-triazol-3-one (NTO) was investigated from first principles. equilibrium cell parameters isotherms at zero were determined as well vibrational spectra phases. For β-NTO, change discovered about 17.5 GPa. Calculations most stable low-symmetry α-phase performed. A quasi-harmonic approximation used to determine bulk sound velocities in NTO under evaluate their relative stability.
rsc.org
sci-hub.se 参考文章(41)
A. A. Rykounov, Investigation of the pressure dependent thermodynamic and elastic properties of 1,3,5-triamino-2,4,6-trinitrobenzene using dispersion corrected density functional theory Journal of Applied Physics. ,vol. 117, pp. 215901- ,(2015) , 10.1063/1.4921815
M. M. Budzevich, A. C. Landerville, M. W. Conroy, Y. Lin, I. I. Oleynik, C. T. White, Hydrostatic and uniaxial compression studies of 1,3,5-triamino- 2,4,6-trinitrobenzene using density functional theory with van der Waals correction Journal of Applied Physics. ,vol. 107, pp. 113524- ,(2010) , 10.1063/1.3361407
William A. Tolbert, Dana D. Dlott, Direct Measurement of Ultrafast Multiphonon Up-Pumping in High Explosives The Journal of Physical Chemistry. ,vol. 98, pp. 7759- 7766 ,(1994) , 10.1021/J100083A004
Nadezhda B. Bolotina, Elizabeth Zhurova, A. Alan Pinkerton, Energetic materials: variable‐temperature crystal structure of β‐NTO Journal of Applied Crystallography. ,vol. 36, pp. 280- 285 ,(2003) , 10.1107/S002188980300092X
Yao Long, Jun Chen, Theoretical study of phonon density of states, thermodynamic properties and phase transitions for HMX Philosophical Magazine. ,vol. 94, pp. 2656- 2677 ,(2014) , 10.1080/14786435.2014.927598
Lina Xu, Guoyong Fang, Xinhua Li, Jixin Yuan, Xingen Hu, Weihua Zhu, Heming Xiao, Guangfu Ji, DFT study on the structures and properties of 3-nitro-1,2,4-triazol-5-one crystals at high pressure Journal of Molecular Graphics and Modelling. ,vol. 26, pp. 415- 419 ,(2007) , 10.1016/J.JMGM.2007.01.009
A. C. Landerville, M. W. Conroy, M. M. Budzevich, Y. Lin, C. T. White, I. I. Oleynik, Equations of state for energetic materials from density functional theory with van der Waals, thermal, and zero-point energy corrections Applied Physics Letters. ,vol. 97, pp. 251908- ,(2010) , 10.1063/1.3526754
S. Appalakondaiah, G. Vaitheeswaran, S. Lebègue, Structural, vibrational, and quasiparticle band structure of 1,1-diamino-2,2-dinitroethelene from ab initio calculations. Journal of Chemical Physics. ,vol. 140, pp. 014105- ,(2014) , 10.1063/1.4855056
Elizabeth A. Zhurova, Vladimir G. Tsirelson, Adam I. Stash, Mikhail V. Yakovlev, A. Alan Pinkerton, Electronic energy distributions in energetic materials: NTO and the biguanidinium dinitramides Journal of Physical Chemistry B. ,vol. 108, pp. 20173- 20179 ,(2004) , 10.1021/JP0470997
Dana D. Dlott, Michael D. Fayer, Shocked molecular solids: Vibrational up pumping, defect hot spot formation, and the onset of chemistry Journal of Chemical Physics. ,vol. 92, pp. 3798- 3812 ,(1990) , 10.1063/1.457838