Fig. 1.17 Relative rate of energy up-conversion to the doorway region
for a series of energetic materials. Note the exponential trend.
Figure reprinted with permission from Ref. [121], https://doi.
org/10.1021/jp961771l. Copyright 1997 American Chemical
Society . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24
Fig. 1.18 Comparison of the number of doorway modes in a series of
EMs and experimental impact sensitivities. Doorway mode
frequencies were based on ab initio calculations. Figure from
Ref. [122], https://doi.org/10.1016/S0010-2180(02)00461-3.
Copyright 2003 Elsevier . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25
Fig. 2.1
Schematic representation of the frontier orbitals of molecular
H 2 . Figure reprinted with permission from Ref. [5]. Copyright
2013 John Wiley and Sons . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38
Fig. 2.2
The effect of increasing the number of plane waves (PW) on
the modelled electron density of a Na atom. From Ref. [47] . . . 46
Fig. 2.3
The structure of the valence wavefunction as a function of its
distance, r, from the nucleus. Modification of the ionic
potential Z=r by use of a pseudopotential V pseudo in the region
r\r c leads to a smooth pseudo-wavefunction, W pseudo as
compared to the original wavefunction W Z=r . Figure adapted
from Ref. [51]. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 47
Fig. 2.4
Schematic representation of Bragg’s Equation. Figure adapted
from Ref. [58]. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52
Fig. 2.5
Schematic representation of the Debye-Scherrer cones
Adapted from Ref. [65], Copyright 1974 John Wiley
and Sons . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 53
Fig. 2.6
Example integrated powder diffraction pattern . . . . . . . . . . . . . . 53
Fig. 2.7
BAM fall hammer device used for impact sensitivity testing.
a The BAM BFH-12 apparatus. b Sample anvil.
Figure adapted from Ref. [80] . . . . . . . . . . . . . . . . . . . . . . . . . . 59
Fig. 2.8
Probability of initiation of energetic materials to impact. . . . . . . 60
Fig. 3.1
Schematic representation of the vibrational energy ladder
traversed by mechanical (shock) impact energy. Injected
energy begins in the delocalised phonon bath, up-converting to
the localised molecular-based target modes via intermediate
doorway modes. Figure from Ref. [1], https://doi.org/10.1021/
acs.jpcc.8b05285. Copyright 2018 American Chemical
Society . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 66
Fig. 3.2
Conventional crystallographic cells of the energetic azides
used in this work. The space group (SG) is given for each cell,
along with an indication of the crystallographic axes. The
azides are given in approximate order of impact sensitivity
according to literature reports. In all cases, atoms are coloured
List of Figures
xix
for a series of energetic materials. Note the exponential trend.
Figure reprinted with permission from Ref. [121], https://doi.
org/10.1021/jp961771l. Copyright 1997 American Chemical
Society . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24
Fig. 1.18 Comparison of the number of doorway modes in a series of
EMs and experimental impact sensitivities. Doorway mode
frequencies were based on ab initio calculations. Figure from
Ref. [122], https://doi.org/10.1016/S0010-2180(02)00461-3.
Copyright 2003 Elsevier . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25
Fig. 2.1
Schematic representation of the frontier orbitals of molecular
H 2 . Figure reprinted with permission from Ref. [5]. Copyright
2013 John Wiley and Sons . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38
Fig. 2.2
The effect of increasing the number of plane waves (PW) on
the modelled electron density of a Na atom. From Ref. [47] . . . 46
Fig. 2.3
The structure of the valence wavefunction as a function of its
distance, r, from the nucleus. Modification of the ionic
potential Z=r by use of a pseudopotential V pseudo in the region
r\r c leads to a smooth pseudo-wavefunction, W pseudo as
compared to the original wavefunction W Z=r . Figure adapted
from Ref. [51]. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 47
Fig. 2.4
Schematic representation of Bragg’s Equation. Figure adapted
from Ref. [58]. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52
Fig. 2.5
Schematic representation of the Debye-Scherrer cones
Adapted from Ref. [65], Copyright 1974 John Wiley
and Sons . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 53
Fig. 2.6
Example integrated powder diffraction pattern . . . . . . . . . . . . . . 53
Fig. 2.7
BAM fall hammer device used for impact sensitivity testing.
a The BAM BFH-12 apparatus. b Sample anvil.
Figure adapted from Ref. [80] . . . . . . . . . . . . . . . . . . . . . . . . . . 59
Fig. 2.8
Probability of initiation of energetic materials to impact. . . . . . . 60
Fig. 3.1
Schematic representation of the vibrational energy ladder
traversed by mechanical (shock) impact energy. Injected
energy begins in the delocalised phonon bath, up-converting to
the localised molecular-based target modes via intermediate
doorway modes. Figure from Ref. [1], https://doi.org/10.1021/
acs.jpcc.8b05285. Copyright 2018 American Chemical
Society . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 66
Fig. 3.2
Conventional crystallographic cells of the energetic azides
used in this work. The space group (SG) is given for each cell,
along with an indication of the crystallographic axes. The
azides are given in approximate order of impact sensitivity
according to literature reports. In all cases, atoms are coloured
List of Figures
xix