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

Sumit Konar, Adam A. L. Michalchuk, Nilgun Sen, Craig L. Bull, Carole A. Morrison, Colin R. Pulham

Research output: Contribution to journalArticlepeer-review

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.
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

Keywords

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

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