Equation of state of 1,3,5-triamino-2,4,6-trinitrobenzene up to 66 GPa
作者： Thomas Plisson , Nicolas Pineau , Gunnar Weck , Eric Bruneton , Nicolas Guignot
DOI: 10.1063/1.4997851
关键词: TATB 、 Diffraction 、 van der Waals force 、 Thermodynamics 、 Equation of state 、 Isothermal process 、 Density functional theory 、 Materials science 、 X-ray crystallography 、 Detonation
摘要: The equation of state and the unit cell parameters triamino-trinitrobenzene (TATB) have been measured up to 66 GPa by x-ray diffraction on multi-grain samples. A custom indexing pattern was implemented enable an unambiguous assignment peaks. structural data reveal a more isotropic response compression above 10 GPa, indicating that van der Waals forces are no dominant interplanar interactions. compared with density functional theory calculations, including empirical D2 correction for An excellent agreement is obtained 20 GPa increasing deviation above. present determination TATB isothermal reliable detonation physics applications.
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sci-hub.se 参考文章(22)
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
H. H. Cady, A. C. Larson, The crystal structure of 1,3,5-triamino-2,4,6-trinitrobenzene Acta Crystallographica. ,vol. 18, pp. 485- 496 ,(1965) , 10.1107/S0365110X6500107X
Arnaud Sollier, Viviane Bouyer, Louis-Pierre Terzulli, Michel Doucet, Philippe Hebert, Lionel Decaris, Dynamics of the detonation products of a TATB based high explosive: Photon doppler velocimetry and high-speed digital shadowgraphy of expanding species SHOCK COMPRESSION OF CONDENSED MATTER - 2011: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter. ,vol. 1426, pp. 339- 342 ,(2012) , 10.1063/1.3686288
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
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Agnès Dewaele, Frédéric Datchi, Paul Loubeyre, Mohamed Mezouar, High pressure-high temperature equations of state of neon and diamond Physical Review B. ,vol. 77, pp. 094106- ,(2008) , 10.1103/PHYSREVB.77.094106
Marc Torrent, François Jollet, François Bottin, Gilles Zérah, Xavier Gonze, Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure Computational Materials Science. ,vol. 42, pp. 337- 351 ,(2008) , 10.1016/J.COMMATSCI.2007.07.020
Stefan Grimme, Semiempirical GGA-type density functional constructed with a long-range dispersion correction. Journal of Computational Chemistry. ,vol. 27, pp. 1787- 1799 ,(2006) , 10.1002/JCC.20495
Viviane Bouyer, Stephen A. Sheffield, Dana M. Dattelbaum, Richard L. Gustavsen, David B. Stahl, Michel Doucet, Lionel Decaris, Mark Elert, Michael D. Furnish, William W. Anderson, William G. Proud, William T. Butler, EXPERIMENTAL MEASUREMENTS OF THE CHEMICAL REACTION ZONE OF DETONATING LIQUID EXPLOSIVES SHOCK COMPRESSION OF CONDENSED MATTER 2009: Proceedings of the American Physical Society Topical Group on Shock Compression of Condensed Matter. ,vol. 1195, pp. 177- 180 ,(2009) , 10.1063/1.3295096
Dan C. Sorescu, Betsy M. Rice, Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D) Journal of Physical Chemistry C. ,vol. 114, pp. 6734- 6748 ,(2010) , 10.1021/JP100379A