Abstract
A high-pressure neutron diffraction study was conducted on polycrystalline samples of the two known polymorphs of 2,4,6-trinitrotoluene [monoclinic (m) and orthorhombic (o) TNT] under hydrostatic c...
Highlights
Energetic materials (EMs), exemplified by propellants, explosives and pyrotechnics, release large amounts of energy when initiated by mechanical, electrostatic, or thermal stimuli.[1]
The objectives of the present work presented are:(i) to undertake a hydrostatic compression study using neutron powder diffraction (NPD) to obtain accurate pressure-volume equations of state for the two known polymorphs of TNT; (ii) to explore the capacity of modern DFT models to predict the hydrostatic compression behavior of two polymorphs of TNT, and in turn be used as a tool to guide experimental endeavors; (iii) to explore detailed structural changes suspected to occur near 2 GPa in the monoclinic form, and (iv) explore for the first time the effect of pressure on the metastable orthorhombic phase of TNT
This work reports the effects of hydrostatic compression on the crystal structure of two known polymorphs of TNT, from neutron powder diffraction data, and represents the first example of a high pressure study for o-TNT
Summary
Energetic materials (EMs), exemplified by propellants, explosives and pyrotechnics, release large amounts of energy when initiated by mechanical, electrostatic, or thermal stimuli.[1]. Understanding and predicting the response of an EM to a mechanical perturbation is non-trivial.[2] A complete model for the reaction of an EM requires consideration of the initial energy generation, its localization[3,4,5,6] and influence on chemical reaction mechanisms,[7,8] molecular decomposition kinetics,[9] and a thorough understanding of how the reaction front propagates through the solid material. This provides a significant obstacle to obtaining reliable structural parameters for the pressure evolution of the crystal While these problems can be largely mitigated by use of synchrotron radiation sources, it has been shown that high energy sources can lead to photoinduced molecular decomposition in some materials. The objectives of the present work presented are:(i) to undertake a hydrostatic compression study using neutron powder diffraction (NPD) to obtain accurate pressure-volume equations of state for the two known polymorphs of TNT; (ii) to explore the capacity of modern DFT models to predict the hydrostatic compression behavior of two polymorphs of TNT, and in turn be used as a tool to guide experimental endeavors; (iii) to explore detailed structural changes suspected to occur near 2 GPa in the monoclinic form, and (iv) explore for the first time the effect of pressure on the metastable orthorhombic phase of TNT
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