Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 123, Issue 43, Pages 26095-26105Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.9b07658
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Funding
- EPSRC [EP/P020194/1, CMAC EP/I033459/1]
- TUBITAK-BIDEB 2219-International Postdoctoral Research Fellowship Program
- EPSRC [EP/I033459/1, EP/P020194/1] Funding Source: UKRI
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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 similar to 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.
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