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[1]杨东芳,李慧丽,刘进剑,等.富氮含能晶体4-氨基-3,7-二硝基三唑-[5,1,c][1,2,4]三嗪高压行为的密度泛函研究[J].火炸药学报,2019,42(5):450-454.[doi:10.14077/j.issn.1007-7812.2019.05.005]
 YANG Dong-fang,LI Hui-li,LIU Jin-jian,et al.Periodic DFT Study on High Pressure Behavior of Nitrogen-rich Energetic Crystal 4-Amino-3,7-Dinitrotriazolo-[5,1,c] [1,2,4] Triazine[J].,2019,42(5):450-454.[doi:10.14077/j.issn.1007-7812.2019.05.005]
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富氮含能晶体4-氨基-3,7-二硝基三唑-[5,1,c][1,2,4]三嗪高压行为的密度泛函研究()
     
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《火炸药学报》[ISSN:1007-7812/CN:61-1310/TJ]

卷:
42卷
期数:
2019年第5期
页码:
450-454
栏目:
出版日期:
2019-10-31

文章信息/Info

Title:
Periodic DFT Study on High Pressure Behavior of Nitrogen-rich Energetic Crystal 4-Amino-3,7-Dinitrotriazolo-[5,1,c] [1,2,4] Triazine
作者:
杨东芳 李慧丽 刘进剑 赵国政 陆明
1. 山西师范大学化学与材料科学学院, 山西 临汾 041004;
2. 南京理工大学化工学院, 江苏 南京 210094
Author(s):
YANG Dong-fang LI Hui-li LIU Jin-jian ZHAO Guo-zheng LU Ming
1. School of Chemical and Material Science, Shanxi Normal University, Linfen Shanxi 041004, China;
2. School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China
关键词:
量子化学富氮含能晶体DFT高压行为DPX-26
Keywords:
quantum chemistrynitrogen-rich energetic crystalDFThigh pressure behaviorDPX-26
分类号:
TJ55;O641
DOI:
10.14077/j.issn.1007-7812.2019.05.005
文献标志码:
-
摘要:
采用周期性密度泛函理论(DFT)的GGA/PBE-G06方法研究了富氮含能晶体4-氨基-3,7-二硝基三唑-[5,1,c][1,2,4]三嗪(DPX-26)在静水压0~130 GPa范围内的高压行为。通过计算晶格参数(a、b、c)、键长、带隙(ΔEg)和态密度(DOS),分析了DPX-26的晶体结构、分子结构和电子结构随压力的变化情况。结果表明,DPX-26晶体在81、82和92 GPa发生3次显著的结构转变。81 GPa时,分子间六元环破裂;在82 GPa,C4-N7键拉长,三唑环严重扭曲并解离,N4-H6键拉长至0.150 7 nm,共价作用转变为氢键作用;92 GPa时,C4-N7键键长从0.232 4 nm减小至0.133 3 nm,三唑环再次形成。压力增加导致体系离域性增强。
Abstract:
The high pressure behavior of nitrogen-rich energetic crystal 4-amino-3,7-dinitrotriazolo-[5,1,c] [1,2,4]triazine (DPX-26) in the hydrostatic pressure range of 0-130 GPa was investigated by employing the GGA/PBE-G06 method of periodic density functional theory (DFT). The changes of crystal structure, molecular structure and electronic structure of DPX-26 with pressure were analyzed by calculating lattice parameters (a, b, c), bond lengths, band gaps (ΔEg) and density of states (DOS). The results show that DPX-26 undergoes three significant structure transitions at 81, 82 and 92 GPa. The structural transformation occurs at 81 GPa with the destruction of intermolecular six membered rings. At 82 GPa, the triazole ring is severely distorted and dissociated with the elongation of C4-N7 bond. As the pressure reaches 92 GPa, the bond length of C4-N7 decreases from 0.2324 nm to 0.1333 nm, and the triazole ring is formed again. The increase of external pressure leads to the delocalization enhencement of the system.

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备注/Memo

备注/Memo:
收稿日期:2018-11-27;改回日期:2018-12-27。
基金项目:Graduate Innovation Project of Shanxi Normal University, Scientific and Technologial Innovation Programs of Higher Education Institutions in Shanxi (No. 2019L0469);Education Science Planning of Shanxi Province Special Projects of Military Training for Students and National Defense Education for Universities (No. GGF 19002); Cultivation Plan of Young Scientific Researchers in High Education Institutions of Shanxi Province.
作者简介:YANG Dong-fang (1992-),female,postgraduate,research field:high pressure behavior of energetic crystal.E-mail:ydfang1013@126.com
通讯作者:ZHAO Guo-zheng (1985-),male,associate professor,research field:synthesis and simulation of energetic materials.E-mail:zhaoguozheng99@126.com
更新日期/Last Update: 1900-01-01