First-principles studies on the thermal decomposition behavior of FOX-7

References

• Latypov , N. V. , Bergman , J. , Langlet , A. , Wellmar , U. and Bemm , U. 1998 . Synthesis and reactions of 1,1-diamino-2,2-dinitroethylene . Tetrahedron , 54 : 11525 – 11536 .
   Web of Science ®Google Scholar
• Östmark , H. , Langlet , A. , Bergman , H. , Wingborg , N. , Wellmar , U. and Bemm , U. FOX-7 – A new explosive with low sensitivity and high performance . Proceedings of the Eleventh International Detonation Symposium, Snowmass . 1998 , Colorado. pp. 807 Arlington, VA : Office of Naval Research . Report No. ONR 33300-5
   Google Scholar
• Bemm , U. and Östmark , H. 1998 . 1,1-Diamino-2,2-dinitroethylene: A novel energetic material with infinite layers in two dimensions . Acta Crystallogr. C , 54 : 1997 – 1999 .
   Web of Science ®Google Scholar
• R. Gilardi, CCCD 127539, Cambridge Structural Database, Cambridge Crystallographic Data Center, Cambridge, UK, 1999
   Google Scholar
• Peiris , S. M. , Wong , C. P. and Zerilli , F. J. 2004 . Equation of state and structural changes in diaminodinitroethylene under compression . J. Chem. Phys. , 120 : 8060 – 8066 .
   PubMedGoogle Scholar
• Kempa , P. B. and Herrmann , M. 2005 . Temperature resolved X-ray diffraction for the investigation of the phase transitions of FOX-7 . Part. Part. Syst. Char. , 22 : 418 – 422 .
   Web of Science ®Google Scholar
• Evers , J. , Klapotke , T. M. , Mayer , P. and Oehlinger , G. 2006 . α - and β -FOX-7, polymorphs of a high energy density material, studied by X-ray single crystal and powder investigations in the temperature range from 200 to 423 K . J. Welch, Inorg. Chem. , 45 : 4996 – 5007 .
   PubMed Web of Science ®Google Scholar
• Grégoire , H. , Jacob , G. and Latypov , N. 2005 . The reactivity of 1,1-diamino-2,2-dinitroethene (FOX-7) . Tetrahedron , 61 : 6743 – 6748 .
   Google Scholar
• Anniyappan , M. , Talawar , M. B. , Gore , G. M. , Venugopalan , S. and Gandhe , B. R. 2006 . Synthesis, characterization and thermolysis of 1,1-diamino-2,2-dinitroethylene (FOX-7) and its salts . J. Hazard. Mater. , 137 : 812 – 819 .
   PubMed Web of Science ®Google Scholar
• Latypov , N. V. , Johansson , M. , Holmgren , E. , Sizova , E. V. , Sizov , V. V. and Bellamy , A. J. 2007 . On the synthesis of 1,1-diamino-2,2-dinitroethene (FOX-7) by nitration of 4,6-dihydroxy-2-methylpyrimidine . Org. Process Res. Dev. , 11 : 56 – 59 .
   Google Scholar
• Gao , H.-X. , Zhao , F.-Q. , Hu , R.-Z. , Pan , Q. , Wang , B.-Z. , Yang , X.-W. , Gao , Y. and Gao , S.-L. 2006 . Thermochemical properties, thermal behavior and decomposition mechanism of 1,1-diamino-2,2-dinitroethylene (DADE) . Chin. J. Chem. , 24 : 177 – 181 .
   Web of Science ®Google Scholar
• Politzer , P. , Concha , M. C. , Grice , M. E. , Murray , J. S. and Lane , P. 1998 . Computational investigation of the structures and relative stabilities of amino/nitro derivatives of ethylene . J. Mol. Struct. (Theochem) , 452 : 75 – 83 .
   Google Scholar
• Gindulyté , A. , Massa , L. , Huang , L. and Karle , J. 1999 . Proposed mechanism of 1,1-diamino-dinitroethylene decomposition: a density functional theory study . J. Phys. Chem. A , 103 : 11045 – 11051 .
   Web of Science ®Google Scholar
• Kimmel , A. V. , Sushko , P. V. , Shluger , A. L. and Kuklja , M. M. 2007 . Effect of charged and excited states on the decomposition of 1,1-diamino-2,2-dinitroethylene molecules . J. Chem. Phys. , 126 : 234711-1 – 10 .
   Google Scholar
• Sorescu , D. C. , Boatz , J. A. and Thompson , D. L. 2001 . Classical and quantum-mechanical studies of crystalline FOX-7 (1,1-diamino-2,2-dinitroethylene) . J. Phys. Chem. A , 105 : 5010 – 5021 .
   Web of Science ®Google Scholar
• Sorescu , D. C. , Boatz , J. A. and Thompson , D. L. First-principles calculations of the adsorption of nitromethane and 1,1-diamino-2,2-dinitroethylene (FOX-7) molecules on the Al(111) surface . User Group Conference Proceedings . pp. 16
   Google Scholar
• Ju , X.-H. , Xiao , H.-M. and Xia , Q.-Y. 2003 . A density functional theory investigation of 1,1-diamino-2,2-dinitro-ethylene dimers and crystal . J. Chem. Phys. , 119 : 10247 – 10255 .
   Web of Science ®Google Scholar
• Kuklja , M. M. , Zerilli , F. J. and Peiris , S. M. 2003 . Ab initio 0 K isotherm for crystalline 1,1-diamino-2,2-dinitro-ethylene . J. Chem. Phys. , 118 : 11073 – 11078 .
   Google Scholar
• Rashkeev , S. N. , Kuklja , M. M. and Zerilli , F. J. 2003 . Electronic excitations and decomposition of 1,1-diamino-2,2-dini-troethylene . Appl. Phys. Lett. , 82 : 1371 – 1373 .
   Google Scholar
• Kuklja , M. M. , Rashkeev , S. N. and Zerilli , F. J. 2006 . Shear-strain induced decomposition of 1,1-diamino-2,2-dinitro-ethylene . Appl. Phys. Lett. , 89 : 071904-1 – 3 .
   Google Scholar
• Kuklja , M. M. and Rashkeev , S. N. 2007), pp . Shear-strain induced structural and electronic modifications of the molecular crystal 1,1-diamino-2,2-dinitroethylene: Slip-plane flow and band gap relaxation . Phys. Rev. B , 75 : 104111-1 – 10 .
   Google Scholar
• Hu , A. , Larade , B. , Abou-Rachid , H. , Lussier , L.-S. and Guo , H. 2006 . A first principles density functional study of crystalline FOX-7 chemical decomposition process under external pressure . Prop. Explos. Pyrotech. , 31 : 355 – 360 .
   Google Scholar
• Zhao , J. and Liu , H. 2008 . High-pressure behavior of crystalline FOX-7 by density functional theory calculations . Comput. Mater. Sci. , 42 : 698 – 703 .
   Web of Science ®Google Scholar
• Delley , B. 1990 . An all-electron numerical method for solving the local density functional for polyatomic molecules . J. Chem. Phys. , 92 : 508 – 517 .
   Web of Science ®Google Scholar
• Harris , J. 1985 . Simplified method for calculating the energy of weakly interacting fragments . Phys. Rev. B , 31 : 1770 – 1779 .
   PubMed Web of Science ®Google Scholar
• Xu , J. , Zhao , J. and Sun , L. 2008 . Thermal decomposition behaviour of RDX by first-principles molecular dynamics simulation . Mol. Simul. , 34 : 961 – 965 .
   Web of Science ®Google Scholar
• Xu , J. and Zhao , J. 2009 . First-principles study of thermal decomposition of liquid nitromethane and compressive effect . Acta Phys. Sin. , 58 : 548 – 553 .
   Google Scholar
• Lewis , J. P. , Glaesemann , K. R. , VanOpdorp , K. and Voth , G. A. 2000 . Ab initio calculations of reactive pathways for α -octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (α -HMX) . J. Phys. Chem. A , 104 : 11384 – 11389 .
   Google Scholar
• Manaa , M. R. , Fried , L. E. , Melius , C. F. , Elstner , M. and Frauenheim , T. 2002 . Decomposition of HMX at extreme conditions: a molecular dynamics simulation . J. Phys. Chem. A , 106 : 9024 – 9029 .
   Google Scholar