3.7 Suggestions for Future Work
107
the scattering equations would offer a new direction for the application of this
model.
• Many initiation models suggest that local defects are crucial to the process. It
would therefore be of interest to introduce computationally tractable models for
defects. Initially, this could be done by introduction of electronic defects into the
band structure calculations.
• It is clear that the dissociation energy cannot be neglected in a complete model of
initiation. Introducing a correlation term between the relative dissociation energy
of the azido anion and the quantity of up-pumped vibrational energy at max
would offer an important step forward in generalization of this model.
References
1. Michalchuk AAL, Fincham PT, Portius P, Pulham CR, Morrison CA (2018) A pathway to the
athermal impact initiation of energetic azides. J Phys Chem C acs.jpcc.8b05285
2. Michalchuk AAL, Rudi´ c S, Pulham CR, Morrison CA (2018) Vibrationally induced metallisation of the energetic azide α-NaN 3 . PhysChemChemPhys 20:29061–29069
3. Heinicke G (1984) Tribochemistry. Akademic, Berlin, GDR
4. Dlott DD (1990) Ultrafast vibrational energy transfer in the real world: laser ablation energetic
solids and hemeproteins. J Opt Soc Am B 7(8):1638
5. Zel’dovich YB, Raizer YP (1967) In: Physics of shock waves and high-temperature hydrodynamic phenomena, Vol 2, Ch, Academic: New York
6. Dlott DD, Fayer MD (1990) Shocked molecular solids: vibrational up pumping, defect hot spot
formation and the onset of chemistry. J Chem Phys 92(6):3798–3812
7. Walker FE (1988) Physical Kinetics. J Appl Phys 63(11):5548–5554
8. Zerilli FJ, Toton ET (1984) Shock-induced molecular excitation in solids. Phys Rev B
29(10):5891–5902
9. Bardo RD (1986) Theoretical calculations of rate-determining steps for ignition of shocked
condensed nitromethane. Int J Quantum Chem 30(20S):455–469
10. Millar DIA, Barry C, Marshall WG, Pulham CR (2014) Structural characterization of sodium
azide and sodium bifluoride at high pressures. Zeitschrift fur Krist 229(3):259–275
11. Hou D, Zhang F, Ji C, Hannon T, Zhu H, Wu J, Levitas VI, Ma Y (2011) Phase transition and
structure of silver azide at high pressure. J Appl Phys 110(2)
12. Simonis GJ, Hathaway CE (1974) Raman spectrum and phase transition in sodium azide. Phys
Rev B 10(10):4419–4433
13. Zhuravlyov YN, Lisitsyn VM (2011) The gruneisen parameter for silver azide. Russ Phys J
54(7):35–41
14. Coffey CS, Toton ET (1982) A microscopic theory of compressive wave-induced reactions in
solid explosives. J Chem Phys 76(2):949–954
15. Fox PG (1970) The explosive sensitivity of the metal azides to impact. J Solid State Chem
2(4):491–502
16. McNesby KL, Coffey CS (1997) Spectroscopic determination of impact sensitivities of
explosives. J Phys Chem B 101(16):3097–3104
17. Kim H, Dlott DD (1990) Theory of ultrahot molecular solids: vibrational cooling and shockinduced multiphonon up pumping in crystalline naphthalene. J Chem Phys 93(3):1695–1709
18. Hill JR, Chronister EL, Chang T, Kim H, Postlewaite JC, Dlott DD (1988) Vibrational relaxation
and vibrational cooling in low temperature molecular crystals. J Chem Phys 88(2):949–967
19. Dlott DD (1986) Optical phonon dynamics in molecular crystals. Ann Rev Phys Chem 37:157–
187
107
the scattering equations would offer a new direction for the application of this
model.
• Many initiation models suggest that local defects are crucial to the process. It
would therefore be of interest to introduce computationally tractable models for
defects. Initially, this could be done by introduction of electronic defects into the
band structure calculations.
• It is clear that the dissociation energy cannot be neglected in a complete model of
initiation. Introducing a correlation term between the relative dissociation energy
of the azido anion and the quantity of up-pumped vibrational energy at max
would offer an important step forward in generalization of this model.
References
1. Michalchuk AAL, Fincham PT, Portius P, Pulham CR, Morrison CA (2018) A pathway to the
athermal impact initiation of energetic azides. J Phys Chem C acs.jpcc.8b05285
2. Michalchuk AAL, Rudi´ c S, Pulham CR, Morrison CA (2018) Vibrationally induced metallisation of the energetic azide α-NaN 3 . PhysChemChemPhys 20:29061–29069
3. Heinicke G (1984) Tribochemistry. Akademic, Berlin, GDR
4. Dlott DD (1990) Ultrafast vibrational energy transfer in the real world: laser ablation energetic
solids and hemeproteins. J Opt Soc Am B 7(8):1638
5. Zel’dovich YB, Raizer YP (1967) In: Physics of shock waves and high-temperature hydrodynamic phenomena, Vol 2, Ch, Academic: New York
6. Dlott DD, Fayer MD (1990) Shocked molecular solids: vibrational up pumping, defect hot spot
formation and the onset of chemistry. J Chem Phys 92(6):3798–3812
7. Walker FE (1988) Physical Kinetics. J Appl Phys 63(11):5548–5554
8. Zerilli FJ, Toton ET (1984) Shock-induced molecular excitation in solids. Phys Rev B
29(10):5891–5902
9. Bardo RD (1986) Theoretical calculations of rate-determining steps for ignition of shocked
condensed nitromethane. Int J Quantum Chem 30(20S):455–469
10. Millar DIA, Barry C, Marshall WG, Pulham CR (2014) Structural characterization of sodium
azide and sodium bifluoride at high pressures. Zeitschrift fur Krist 229(3):259–275
11. Hou D, Zhang F, Ji C, Hannon T, Zhu H, Wu J, Levitas VI, Ma Y (2011) Phase transition and
structure of silver azide at high pressure. J Appl Phys 110(2)
12. Simonis GJ, Hathaway CE (1974) Raman spectrum and phase transition in sodium azide. Phys
Rev B 10(10):4419–4433
13. Zhuravlyov YN, Lisitsyn VM (2011) The gruneisen parameter for silver azide. Russ Phys J
54(7):35–41
14. Coffey CS, Toton ET (1982) A microscopic theory of compressive wave-induced reactions in
solid explosives. J Chem Phys 76(2):949–954
15. Fox PG (1970) The explosive sensitivity of the metal azides to impact. J Solid State Chem
2(4):491–502
16. McNesby KL, Coffey CS (1997) Spectroscopic determination of impact sensitivities of
explosives. J Phys Chem B 101(16):3097–3104
17. Kim H, Dlott DD (1990) Theory of ultrahot molecular solids: vibrational cooling and shockinduced multiphonon up pumping in crystalline naphthalene. J Chem Phys 93(3):1695–1709
18. Hill JR, Chronister EL, Chang T, Kim H, Postlewaite JC, Dlott DD (1988) Vibrational relaxation
and vibrational cooling in low temperature molecular crystals. J Chem Phys 88(2):949–967
19. Dlott DD (1986) Optical phonon dynamics in molecular crystals. Ann Rev Phys Chem 37:157–
187