Hydrostatic pressure effects on structural and electronic properties of TATB from first principles calculations

Fedorov, I. A.; Zhuravlev, Yu. N.

doi:10.1016/j.chemphys.2014.03.013

Cited by 36 publications

(36 citation statements)

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“…Second, the efficiency of Grimme corrections for the prediction of the equilibrium properties of energetic materials including TATB was shown by other researchers. [10][11][12][13][14] Third, the DFT-D2 correction is included in a number of freely available program packages such as Quantum ESPRESSO 15 used in this work. Fourth, the inclusion of this correction has only a minor influence on the total time of calculation.…”

mentioning

confidence: 99%

Investigation of the pressure dependent thermodynamic and elastic properties of 1,3,5-triamino-2,4,6-trinitrobenzene using dispersion corrected density functional theory

Rykounov

2015

Journal of Applied Physics

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Ab initio studies of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine/1,3-dimethyl-2-imidazolidinone cocrystal under high pressure using dispersion corrected density functional theory Hydrostatic and uniaxial compression studies of 1,3,5-triamino-2,4,6-trinitrobenzene using density functional theory with van der Waals correctionThe influence of pressure on the thermodynamic, structural, and elastic properties of the 1,3,5triamino-2,4,6-trinitrobenzene (TATB) molecular crystal at T ¼ 0 is systematically studied. Calculations are carried out using density functional theory methods in a plane wave basis set with dispersion corrections for the exchange-correlation part of total energy, and ultrasoft pseudopotentials. The equilibrium unit cell parameters, the cold compression curve in the pressure range of 0-50 GPa and the sound speeds are computed. The effect of finite pressure on the molecular structure of TATB is elucidated from the analysis of relative changes in the intra-and intermolecular geometrical parameters. For the first time, the full set of elastic constants of this crystal at zero and non-zero pressures is determined from ab initio calculations. The resulted structural, elastic, and acoustic properties of TATB are shown to be in a good agreement with available experimental and theoretical data. V C 2015 AIP Publishing LLC. [http://dx.

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mentioning

confidence: 99%

Investigation of the pressure dependent thermodynamic and elastic properties of 1,3,5-triamino-2,4,6-trinitrobenzene using dispersion corrected density functional theory

Rykounov

2015

Journal of Applied Physics

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“…It can be seen that volume dependencies on pressure for NH 4 NO 3 have good agreement with the experimental data [39], however, the values of a, b, c parameters either overestimated or underestimated. The picture is similar for unit cell dimensions of energetic material (TATB) [48] even if the DFT-D3(BJ) method is used [63,64]. However, the dependence of NH 4 NO 3 lattice parameters on pressure is in good agreement with the experimental dependence.…”

Section: Resultsmentioning

confidence: 54%

“…Since MNO 3 nitrates contain molecular complexes (nitrate anions, NH 4 cations), it is important to take into consideration the weak intermolecular Van der Waals interactions. DFT can predict the properties of the energetic materials that are in close agreement with experiments provided the exchange-correlation functionals are corrected to describe the weak intermolecular interactions [7,[42][43][44][45][46][47][48]. Thus, in comparison with to the LDA and GGA [49] results , G. Vaitheeswaran et al [7] found that the crystal structure of alkali-metal nitrates is well described by the dispersion-corrected functional DFT-D [50].…”

Section: Introductionmentioning

confidence: 70%

Structure and electronic properties of MNO3 (M: Li, Na, K, NH4) under pressure: DFT-D study

Korabel’nikov

Zhuravlev

2015

Journal of Physics and Chemistry of Solids

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“…This layered structure induces as trongly directionalt hermal expansion,w hich occurs essentially along the stacking axis of the crystal structure [10,[20][21][22][23][24].T he reversibilityo ft he thermal expansiono ft he single crystal has been evidenced [10,20] by comparing the latticep arame-ters before and after thermal cycling. The elastic behavior is also anisotropic, albeit less pronounced than for thermal expansion [12,25].…”

Section: Introductionmentioning

confidence: 95%

“…To the besto fo ur knowledge, no results exist in the literature concerning the structure and the structural defects evolution after processing operationsf rom the starting explosive powder to the final solid explosive. Indeed, various operations during synthesis, formulation and pressing can affect structure and structural defects evolution [ 10,12], possibly influencing the final properties of the materials. As some crystalline features, such as crystal defects are probably involvedi ne .g.…”

Section: Introductionmentioning

confidence: 99%

Structural Defect Evolution of TATB‐Based Compounds Induced by Processing Operations and Thermal Treatments

Guérain

Forzy

Lecardeur

et al. 2016

Propellants Explo Pyrotec

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1IntroductionSolid explosives displays trongly heterogeneous microstructures, which are known to evolveu nderp rocessing, thermal treatments, and mechanical loads. In turn, microstructure evolutions may affect macroscopic properties, such as shock and impact sensitivity,o rt hermo-mechanicalb ehavior.T herefore, it is of crucial importancet oc haracterizee xplosives microstructures and their evolutions. The subject can still be considered to be in its infancy,b ut has grown significantly in recent years.G iven the complexity of the considered microstructures and the variety of spatial scales involved, having recourse to various techniques of investigation is the only way of improving the current level of knowledge in this domain.Opticala nd scanning electron microscopy are almost routinelyu sed nowadays, eithert oc haracterize microstructures and the influence of processingp arameters on them (see, for example,R ef. [1]), or to perform microstructure level simulations (see, for example, Refs. [2,3]). Besides, ag rowing number of modern techniques mayp rovide useful data related to differenta spectsa nd scales of explosives microstructures and their evolutionu nder variousa pplied thermal or mechanical loads. This is the case of X-ray or neutron small-angle scattering and of X-ray microtomography,u sed to investigate the role of pressing parameters and of thermalt reatmento nt he porosity of explosives [4] or to locate the binder [5].T his is also the case of X-ray diffraction, where the intensities of diffractionp eaks can be analyzed to characterize processing-induced texture. Schwarz et al. [6] studied samples taken at different locations of al arge part of PBX9502 (a plastic-bonded pressed explosive) manufactured by semi-isostaticp ressing.T hey showed that the shear component of the stresses applied duringt he pressingo peration causes crystals rotation such that their [0 02]p lanesc ome preferentially parallel to shear planes, thus inducing as trong texture. Such texture measurements could be correlated to the anisotropy of irreversible thermal expansion, known as "ratchet growth" for this family of materials [7].The width of diffraction peaks can also be analyzed, through the so-called Rietveld analysis, to derive information about the crystallographic structure and structural defects of constitutivec rystals of explosives, namely average crystallite size and microstrain. The crystallite size L,o rc oherent diffraction domain, is the size of the perfect crystal. It can be viewed as an average length between two structural defects in agiven plane family.The microstrain e corresponds to lattice distortion due tos light displacements of atoms and molecules from theirp ositioni na ni deal crystal. These two parameters are considered to represents tructural defects of the material [8] and induce broadeningo fXray diffraction peaks.Afew papers have been published about structural defects andt heir evolutioni ns everal explosives. Herrmann and Fietzek [9]s tudied cyclotrimethylenetrinitramine( RDX) and cyclotetram...

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Hydrostatic pressure effects on structural and electronic properties of TATB from first principles calculations

Cited by 36 publications

References 65 publications

Investigation of the pressure dependent thermodynamic and elastic properties of 1,3,5-triamino-2,4,6-trinitrobenzene using dispersion corrected density functional theory

Investigation of the pressure dependent thermodynamic and elastic properties of 1,3,5-triamino-2,4,6-trinitrobenzene using dispersion corrected density functional theory

Structure and electronic properties of MNO3 (M: Li, Na, K, NH4) under pressure: DFT-D study

Structural Defect Evolution of TATB‐Based Compounds Induced by Processing Operations and Thermal Treatments

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