School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu, 610031, People's Republic of China.
Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People's Republic of China.
J Mol Model. 2019 Nov 25;25(12):356. doi: 10.1007/s00894-019-4249-3.
Energy-containing materials have aroused people's widespread concern because of its admirable performance in recent years. In this paper, the electronic structure, vibrational, and thermodynamic properties of 1,3-diamino-2,4,6-trinitrobenzene (DATB) are systematically investigated by adopting the first-principle calculations. We find that lattice parameters are in excellent agreement with the previous calculated and experimental values. The vibration spectra are described in detail and the peaks in the Raman and infrared spectra are assigned to different vibration modes. Phonon dispersion curves indicate that the DATB is dynamically stable. According to the vibrational properties, the thermodynamic functions such as enthalpy (H), constant volume heat capacity (C), Helmholtz free energy (F), Debye temperature (Θ), and entropy (S) are analyzed. No corresponding experimental values have been found so far, and therefore, knowledge of these properties will provide a reference and guidance for the follow-up research.
含能材料因其近年来令人瞩目的性能而引起了人们的广泛关注。本文采用第一性原理计算方法，系统研究了 1,3-二氨基-2,4,6-三硝基苯（DATB）的电子结构、振动和热力学性质。结果表明，晶格参数与先前的计算值和实验值吻合得很好。详细描述了振动光谱，拉曼和红外光谱中的峰被分配到不同的振动模式。声子色散曲线表明 DATB 是动力学稳定的。根据振动特性，分析了焓（H）、定容热容（C）、亥姆霍兹自由能（F）、德拜温度（Θ）和熵（S）等热力学函数。到目前为止，还没有找到相应的实验值，因此，这些性质的知识将为后续研究提供参考和指导。
