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19. Bishop MM, Velisavljevic N, Chellappa R, Vohra YK (2015) High pressure-temperature phase
diagram of 1,1-diamino-2,2-dinitroethylene (FOX-7). J Phys Chem A 119(37):9739–9747
20. Dreger ZA, Tao Y, Gupta YM (2016) Phase diagram and decomposition of 1,1-diamino-2,2dinitroethene single crystals at high pressures and temperatures. J Phys Chem C 120(20):11092–
11098
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CA, Pulham CR (2015) High-pressure experimental and DFT-D structural studies of the
energetic material FOX-7. J Phys Chem C 119(5):2322–2334
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23. Zhang J, Mitchell LA, Parrish DA, Shreeve JM (2015) Enforced layer-by-layer stacking of
energetic salts towards high-performance insensitive energetic materials. J Am Chem Soc
137(33):10532–10535
24. Kuklja MM, Rashkeev SN, Zerilli FJ (2006) Shear-strain induced decomposition of 1,1diamino-2,2-dinitroethylene. Appl Phys Lett 89(7):071904
25. Crawford MJ, Evers J, Göbel M, Klapötke TM, Mayer P, Oehlinger G, Welch JM (2007)
G-FOX-7: structure of a high energy density material immediately prior to decomposition.
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1
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Tomkinson J, Zoppi M (2002) TOSCA neutron spectrometer: the final configuration. Appl
Phys A Mater Sci Process 74:64–66
30. Parker SF, Fernandez-Alonso F, Ramirez-Cuesta AJ, Tomkinson J, Rudic S, Pinna RS, Gorini
G, Fernández Castañon J (2014) Recent and future developments on TOSCA at ISIS. J Phys
Conf Ser 554(1):012003
31. Arnold O, Bilheux JC, Borreguero JM, Buts A, Campbell SI, Chapon L, Doucet M, Draper
N, Ferraz Leal R, Gigg MA et al (2014) Mantid—data analysis and visualization package
for neutron scattering and μ SR experiments. Nucl Instrum Methods Phys Res Sect A Accel
Spectrometers Detect Assoc Equip 764:156–166
32. Dymkowski K, Parker SF, Fernandez-Alonso F, Mukhopadhyay S (2018) AbINS: the modern
software for INS interpretation. Phys B Condens Matter 1–6
33. Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MIJ, Refson K, Payne MC (2005) First
principles methods using CASTEP. Zeitschrift für Krist. 220:567–570
34. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77(18):3865–3868
35. Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range
dispersion correction. J Comput Chem 27:1787–1799
36. Hunter S, Sutinen T, Parker SF, Morrison CA, Williamson DM, Thompson S, Gould PJ, Pulham
CR (2013) Experimental and DFT-D studies of the molecular organic energetic material RDX.
J Phys Chem C 117(16):8062–8071
37. Pack JD, Monkhorst HJ (1976) Special pPoints for Brillouin-zone integrations. Phys Rev B
13(12):5188–5192
38. Peintinger MF, Oliveira DV, Bredow T (2013) Consistent Gaussian basis sets of triple-zeta
valence with polarization quality for solid-state calculations. J Comput Chem 34(6):451–459
39. Heyd J, Peralta JE, Scuseria GE, Martin RL (2005) Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. J Chem Phys
123(17):174101
40. Dovesi R, Orlando R, Erba A, Zicovich-Wilson CM, Civalleri B, Casassa S, Maschio L,
Ferrabone M, De La Pierre M, D’Arco P et al (2014) CRYSTAL14: a program for the ab initio
investigation of crystalline solids. Int J Quantum Chem 114(19):1287–1317
177
18. Gump JC, Stoltz CA, Mason BP, Freedman BG, Ball JR, Peiris SM (2011) Equations of state
of 2,6-diamino-3,5-dinitropyrazine-1-oxide. J Appl Phys 110(7):3–10
19. Bishop MM, Velisavljevic N, Chellappa R, Vohra YK (2015) High pressure-temperature phase
diagram of 1,1-diamino-2,2-dinitroethylene (FOX-7). J Phys Chem A 119(37):9739–9747
20. Dreger ZA, Tao Y, Gupta YM (2016) Phase diagram and decomposition of 1,1-diamino-2,2dinitroethene single crystals at high pressures and temperatures. J Phys Chem C 120(20):11092–
11098
21. Hunter S, Coster PL, Davidson AJ, Millar DIA, Parker SF, Marshall WG, Smith RI, Morrison
CA, Pulham CR (2015) High-pressure experimental and DFT-D structural studies of the
energetic material FOX-7. J Phys Chem C 119(5):2322–2334
22. Politzer P, Murray JS (2003) Energetic materials (Part 2. Detonation, combustion)
23. Zhang J, Mitchell LA, Parrish DA, Shreeve JM (2015) Enforced layer-by-layer stacking of
energetic salts towards high-performance insensitive energetic materials. J Am Chem Soc
137(33):10532–10535
24. Kuklja MM, Rashkeev SN, Zerilli FJ (2006) Shear-strain induced decomposition of 1,1diamino-2,2-dinitroethylene. Appl Phys Lett 89(7):071904
25. Crawford MJ, Evers J, Göbel M, Klapötke TM, Mayer P, Oehlinger G, Welch JM (2007)
G-FOX-7: structure of a high energy density material immediately prior to decomposition.
Propellants Explos Pyrotech 32(6):478–495
26. Ledgard J (2007) The preparatory manual of explosives, 3rd ed. Jared Ledgard
27. Weese RK, Burnham AK (2005) Coefficient of thermal expansion of the beta and delta
polymorphs of HMX. Propellants Explos Pyrotech 5(5):344–350
28. NATO (2009) Classification procedures, test methods and criteria relating to explosives of class
1
29. Colognesi D, Celli M, Cilloco F, Newport RJ, Parker SF, Rossi-Albertini V, Sacchetti F,
Tomkinson J, Zoppi M (2002) TOSCA neutron spectrometer: the final configuration. Appl
Phys A Mater Sci Process 74:64–66
30. Parker SF, Fernandez-Alonso F, Ramirez-Cuesta AJ, Tomkinson J, Rudic S, Pinna RS, Gorini
G, Fernández Castañon J (2014) Recent and future developments on TOSCA at ISIS. J Phys
Conf Ser 554(1):012003
31. Arnold O, Bilheux JC, Borreguero JM, Buts A, Campbell SI, Chapon L, Doucet M, Draper
N, Ferraz Leal R, Gigg MA et al (2014) Mantid—data analysis and visualization package
for neutron scattering and μ SR experiments. Nucl Instrum Methods Phys Res Sect A Accel
Spectrometers Detect Assoc Equip 764:156–166
32. Dymkowski K, Parker SF, Fernandez-Alonso F, Mukhopadhyay S (2018) AbINS: the modern
software for INS interpretation. Phys B Condens Matter 1–6
33. Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MIJ, Refson K, Payne MC (2005) First
principles methods using CASTEP. Zeitschrift für Krist. 220:567–570
34. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77(18):3865–3868
35. Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range
dispersion correction. J Comput Chem 27:1787–1799
36. Hunter S, Sutinen T, Parker SF, Morrison CA, Williamson DM, Thompson S, Gould PJ, Pulham
CR (2013) Experimental and DFT-D studies of the molecular organic energetic material RDX.
J Phys Chem C 117(16):8062–8071
37. Pack JD, Monkhorst HJ (1976) Special pPoints for Brillouin-zone integrations. Phys Rev B
13(12):5188–5192
38. Peintinger MF, Oliveira DV, Bredow T (2013) Consistent Gaussian basis sets of triple-zeta
valence with polarization quality for solid-state calculations. J Comput Chem 34(6):451–459
39. Heyd J, Peralta JE, Scuseria GE, Martin RL (2005) Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. J Chem Phys
123(17):174101
40. Dovesi R, Orlando R, Erba A, Zicovich-Wilson CM, Civalleri B, Casassa S, Maschio L,
Ferrabone M, De La Pierre M, D’Arco P et al (2014) CRYSTAL14: a program for the ab initio
investigation of crystalline solids. Int J Quantum Chem 114(19):1287–1317