Rajan Rajitha, Ravindran T R, Venkatesan V, Srihari V, Pandey K K, Chandra Sharat, Mishra Karuna Kara, Vargeese Anuj A
Materials Science Group, HBNI , Indira Gandhi Centre for Atomic Research , Kalpakkam 603102 , India.
Research & Innovation Centre, DRDO , fifth Floor, IIT Madras Research Park , Taramani, Chennai 600 113 , India.
J Phys Chem A. 2018 Aug 2;122(30):6236-6242. doi: 10.1021/acs.jpca.8b04868. Epub 2018 Jul 18.
Samples of energetic material TEX (CHNO) are studied using Raman spectroscopy and X-ray diffraction (XRD) up to 27 GPa pressure. There are clear changes in the Raman spectra and XRD patterns around 2 GPa related to a conformational change in the TEX molecule, and a phase transformation above 11 GPa. The molecular structures and vibrational frequencies of TEX are calculated by density functional theory based Gaussian 09W and CASTEP programs. The computed frequencies compare well with Raman spectroscopic results. Mode assignments are carried out using the vibrational energy distribution analysis program and are also visualized in the Materials Studio package. Raman spectra of the high pressure phases indicate that the sensitivity of these phases is more than that of the ambient phase.
使用拉曼光谱和X射线衍射（XRD）对高能材料TEX（CHNO）样品在高达27 GPa的压力下进行了研究。在约2 GPa时，拉曼光谱和XRD图谱出现明显变化，这与TEX分子的构象变化有关，并且在11 GPa以上发生了相变。通过基于密度泛函理论的高斯09W和CASTEP程序计算了TEX的分子结构和振动频率。计算得到的频率与拉曼光谱结果吻合良好。使用振动能量分布分析程序进行了模式归属，并且也在Materials Studio软件包中进行了可视化。高压相的拉曼光谱表明，这些相的敏感度高于常压相。
