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High-Pressure Study of Two Polymorphs of 2,4,6-Trinitrotoluene Using Neutron Powder Diffraction and Density Functional Theory Methods

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Original languageEnglish
Pages (from-to)26095-26105
Number of pages11
JournalJournal of Physical Chemistry C
Volume123
Issue number43
Early online date1 Oct 2019
DOIs
Publication statusPublished - 31 Oct 2019

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 conditions. Isothermal equations of state were obtained for both polymorphic forms. Neither polymorph was observed to undergo a phase transition in the pressure region 0–5 GPa, with both polymorphs displaying smooth compression behavior across the pressure range. This differs somewhat from previous X-ray diffraction and Raman spectroscopy investigations in which discontinuities were observed in the P–V curves and spectral changes were reported at ∼2 GPa. The high-pressure response of these materials is supported by dispersion-corrected density functional theory calculations which, while overestimating the experimental bulk moduli, give excellent agreement with the observed smooth compression response of both phases.

    Research areas

  • MOLECULAR-CRYSTALS, AB-INITIO, HMX, DECOMPOSITION, SPECTROSCOPY, INITIATION, MECHANISM, RAMAN, BETA

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