The high-pressure study of energetic compound DMNA by dispersion-corrected density functional theory calculations

被引：2

作者：

Wang, Wen-Peng ^{[1
]}

Liu, Qi-Jun ^{[2
,3
]}

Liu, Fu-Sheng ^{[2
,3
]}

Liu, Zheng-Tang ^{[4
]}

机构：

[1] Xian Univ Posts & Telecommun, Sch Sci, Xian 710121, Shaanxi, Peoples R China

[2] Southwest Jiaotong Univ, Sch Phys Sci & Technol, Key Lab Adv Technol Mat, Minist Educ China, Chengdu 610031, Sichuan, Peoples R China

[3] Southwest Jiaotong Univ, Sichuan Prov Key Lab Univ High Pressure Sci & Tec, Chengdu 610031, Sichuan, Peoples R China

[4] Northwestern Polytech Univ, Sch Mat Sci & Engn, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2019年 / 1167卷

关键词：

Nitramine explosives; High-pressure; DFT-D; PHASE-TRANSITION; ELECTRON-GAS; DECOMPOSITION; CRYSTALS; STATE;

D O I：

10.1016/j.comptc.2019.112603

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structural and vibrational properties of the typical energetic compound DMNA were studied up to 15 GPa by dispersion-corrected density functional theory (DFT-D) calculations. The calculated crystal structure and vibrational spectra at ambient conditions matched well with the previous experiment and quantum chemical calculations. Further, the lattice parameters, molecular geometry, intermolecular close contacts and Raman spectrum were also examined under high pressure. Although an anisotropic compressibility and subtle change in the bond angles was presented, no evidence of phase transition was observed in our pressure range.

引用

页数：7

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