TY - JOUR A1 - Konar, S. A1 - Michalchuk, Adam A1 - Sen, N. A1 - Bull, C. L. A1 - Morrison, C. A. A1 - Pulham, C. R. T1 - High-Pressure Study of Two Polymorphs of 2,4,6-Trinitrotoluene Using Neutron Powder Diffraction and Density Functional Theory Methods JF - Journal Physical Chemistry C N2 - 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. KW - Energetic Materials PY - 2019 DO - https://doi.org/10.1021/acs.jpcc.9b07658 VL - 123 SP - 26095 EP - 26105 PB - ACS AN - OPUS4-49811 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -