High-pressure behavior of TATB crystal by density functional theory

Hong, Liu; Zhao, Jijun; Du, Jianguo; Gong, Zizheng; Ji, Guang-Fu; Wei, Dong‐Qing

doi:10.1016/j.physleta.2007.03.048

Cited by 45 publications

(28 citation statements)

References 39 publications

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“…Other theoretical studies on nitromethane [55][56][57][58], hexanitrostilbene (HNS) [34], pentaerythritol tetranitrate (PETN) [59], FOX-7 (2,2-dinitroethylene-1,1-diamine) [60], TATB [61,62], b-HMX [63,64], TNAD (trans-1,4,5, 8-tetranitrodecahydro-pyrazino-[2,3-b]pyrazine) [65], and bicyclo-HMX (cis-1,3,4,6-Tetranitrooctahydroimidazo- [4,5-d] imidazole) [66] have shown that these materials also indicate some band gap lowering under compression. According to the band gap criterion, it can be concluded that these energetic materials become more and more sensitive with the pressure increasing.…”

Section: Effect Of Hydrostatic Compressionmentioning

confidence: 99%

First-principles band gap criterion for impact sensitivity of energetic crystals: a review

2010

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In this article, we review some recent studies in predicting impact sensitivity for different classes of energetic crystals based on first-principles band gap. Based on these investigations on metal azides, a first-principles band gap criterion is founded to measure impact sensitivity for a series of energetic crystals. For energetic crystals with similar structure or with similar thermal decomposition mechanism, the smaller the band gap is, the easier the electron transfers from the valence band to the conduction band, and the more they becomes decomposed and exploded. Applications of this criterion on other series of energetic crystals show that the first-principles band gap criterion is applicable to different series of energetic crystals with similar structure or with similar thermal decomposition mechanism. This criterion may be useful for molecular design of high-energy density materials.

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Section: Effect Of Hydrostatic Compressionmentioning

confidence: 99%

First-principles band gap criterion for impact sensitivity of energetic crystals: a review

2010

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“…(1) above, see Eq. (11) and Table I in Ref. 69, where the parameters for most of the elements can be found.…”

Section: Calculation Detailsmentioning

confidence: 99%

“…For example, DFT calculations with generalized gradient approximation (GGA) or local density approximation (LDA) for the exchange-correlation functional usually overestimate or underestimate the equilibrium volume of energetic materials by more than 10%. [7][8][9][10][11][12] The failure of DFT with GGA in molecular crystals is often ascribed to its inadequacy in describing the disperse interaction. As a result, there is great interest in improving GGA calculations by incorporating van der Waals (vdW) corrections.…”

Section: Introductionmentioning

confidence: 99%

Vibrational and thermodynamic properties of β-HMX: A first-principles investigation

Kalia

Nakano

et al. 2011

The Journal of Chemical Physics

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Prediction of the phase behavior of acetonitrile and methanol with ab initio pair potentials. II. The mixture We present pair potentials for fluorinated methanes and their dimers with CO 2 based on ab initio potential energy surfaces. These potentials reproduce the experimental second virial coefficients of the pure fluorinated methanes and their mixtures with CO 2 without adjustment. Ab initio calculations on trimers are used to model the effects of nonadditive dispersion and induction. Simulations using these potentials reproduce the experimental phase-coexistence properties of CH 3 F within 10% over a wide range of temperatures. The phase coexistence curve of the mixture of CH 2 F 2 and CO 2 is reproduced with an error in the mole fractions of both phases of less than 0.1. The potentials described here are based entirely on ab initio calculations, with no empirical fits to improve the agreement with experiment.

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“…The structure and properties of TATB in a wide range of pressures have been investigated by a large number of experimental (0-150 GPa) [7][8][9][10][11] and theoretical studies (0-250 GPa) [12][13][14][15][16][17]. However, the studies [18,19] on the pressure effects in crystalline NTO are very little.…”

mentioning

confidence: 99%

Dispersion-corrected DFT study on the structure and absorption properties of crystalline 5-nitro-2,4-dihydro-1,2,4-triazole-3-one under compression

Zhu

Xiao

2014

Struct Chem

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Dispersion-corrected DFT calculations have been performed to study the crystal structure, electronic structure, and absorption properties of crystalline 5-nitro-2,4-dihydro-1,2,4-triazole-3-one (NTO) under hydrostatic pressure of 0-160 GPa. Our results show that the lattice parameters b and c are sensitive to van der Waals interactions and the structure is the stiffest in the a direction. At 150 GPa, NTO decomposes by the breaking of N-O bond of nitro group and polymerizes by forming a new N-H covalent bond between one nitrogen atom in the ring and one hydrogen atom linked to the ring in another molecule. An analysis of the density of states of NTO indicates that O atom in NO 2 , N atom in the ring, and O atom in C=O act as active centers. The absorption spectra show that NTO has relatively high absorption activity with the increasing pressure. When pressure increases from 140 to 150 GPa, its optical activity is enhanced and reduced at visible light region and near ultraviolet region, respectively.

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High-pressure behavior of TATB crystal by density functional theory

Cited by 45 publications

References 39 publications

First-principles band gap criterion for impact sensitivity of energetic crystals: a review

First-principles band gap criterion for impact sensitivity of energetic crystals: a review

Vibrational and thermodynamic properties of β-HMX: A first-principles investigation

Dispersion-corrected DFT study on the structure and absorption properties of crystalline 5-nitro-2,4-dihydro-1,2,4-triazole-3-one under compression

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