High-Pressure Study of Two Polymorphs of 2,4,6-Trinitrotoluene Using Neutron Powder Diffraction and Density Functional Theory Methods
Journal of Physical Chemistry C, cilt.123, sa.43, ss.26095-26105, 2019 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 123 Sayı: 43
- Basım Tarihi: 2019
- Doi Numarası: 10.1021/acs.jpcc.9b07658
- Dergi Adı: Journal of Physical Chemistry C
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.26095-26105
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Polis Akademisi Adresli: Evet
Özet
Copyright © 2019 American Chemical Society.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 â2 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.