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 XRD 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 DFT calculations which, while overestimating the experimental bulk moduli, give excellent agreement with the observed smooth compression response of both phases.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.