The structural, electronic properties, pressure response and decomposition mechanism of bispentazole (N10) with first principles calculations
Bispentazole (N10) is one of the recently-found full-nitrogen energetic materials, which have remarkable performance in the pursuit of higher energy and greener explosive. Therefore, the structural, electronic properties, pressure response, and decomposition mechanism of four types of N10, namely P2...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-08-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379723005363 |
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| author | Han Qin Fei Li Ying-Xu Zhou Hui-Dong Li Fu-Sheng Liu Zheng-Tang Liu Qi-Jun Liu |
| author_facet | Han Qin Fei Li Ying-Xu Zhou Hui-Dong Li Fu-Sheng Liu Zheng-Tang Liu Qi-Jun Liu |
| author_sort | Han Qin |
| collection | DOAJ |
| description | Bispentazole (N10) is one of the recently-found full-nitrogen energetic materials, which have remarkable performance in the pursuit of higher energy and greener explosive. Therefore, the structural, electronic properties, pressure response, and decomposition mechanism of four types of N10, namely P21-N10, I-N10, V-N10, and P-N10, are investigated using first-principles calculations. Our results show that all the structures are thermodynamic stability, and P21-N10 and P-N10 are dynamical stability. All N10 structures belong to insulators with indirect band gaps. The results show that the N-N bond on the five-membered cyclic ring, which is on the opposite side of the N-N bond connected to the two five-membered cyclic rings, is relatively weak. From the decomposition pathway of the N10 molecule, it can be observed that the product N2 is gradually separated from two cyclic N5 rings in the molecule. The result demonstrated that the N-N bond in full-nitrogen materials can release energy by breaking of N-N bond to form the stable N2. The calculated three reaction energy barriers means that the decomposition temperature of N10 is lower than that of N8 and N6. Finally, the released energy as 168.0 kcal/mol indicates that the N10 molecule can release a lot of energy when it decomposes. |
| first_indexed | 2024-03-12T17:42:09Z |
| format | Article |
| id | doaj.art-e5881bca04494c2a87a8da01a791ec2f |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-03-12T17:42:09Z |
| publishDate | 2023-08-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-e5881bca04494c2a87a8da01a791ec2f2023-08-04T05:47:29ZengElsevierResults in Physics2211-37972023-08-0151106743The structural, electronic properties, pressure response and decomposition mechanism of bispentazole (N10) with first principles calculationsHan Qin0Fei Li1Ying-Xu Zhou2Hui-Dong Li3Fu-Sheng Liu4Zheng-Tang Liu5Qi-Jun Liu6School of Science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu 610039, People’s Republic of China; Corresponding authors.School of Science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu 610039, People’s Republic of ChinaSchool of Science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu 610039, People’s Republic of ChinaSchool of Science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu 610039, People’s Republic of China; Corresponding authors.Bond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, People’s Republic of ChinaState Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072, People’s Republic of ChinaBond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, People’s Republic of ChinaBispentazole (N10) is one of the recently-found full-nitrogen energetic materials, which have remarkable performance in the pursuit of higher energy and greener explosive. Therefore, the structural, electronic properties, pressure response, and decomposition mechanism of four types of N10, namely P21-N10, I-N10, V-N10, and P-N10, are investigated using first-principles calculations. Our results show that all the structures are thermodynamic stability, and P21-N10 and P-N10 are dynamical stability. All N10 structures belong to insulators with indirect band gaps. The results show that the N-N bond on the five-membered cyclic ring, which is on the opposite side of the N-N bond connected to the two five-membered cyclic rings, is relatively weak. From the decomposition pathway of the N10 molecule, it can be observed that the product N2 is gradually separated from two cyclic N5 rings in the molecule. The result demonstrated that the N-N bond in full-nitrogen materials can release energy by breaking of N-N bond to form the stable N2. The calculated three reaction energy barriers means that the decomposition temperature of N10 is lower than that of N8 and N6. Finally, the released energy as 168.0 kcal/mol indicates that the N10 molecule can release a lot of energy when it decomposes.http://www.sciencedirect.com/science/article/pii/S2211379723005363Energetic materialsN10 moleculeFirst-principles calculations |
| spellingShingle | Han Qin Fei Li Ying-Xu Zhou Hui-Dong Li Fu-Sheng Liu Zheng-Tang Liu Qi-Jun Liu The structural, electronic properties, pressure response and decomposition mechanism of bispentazole (N10) with first principles calculations Results in Physics Energetic materials N10 molecule First-principles calculations |
| title | The structural, electronic properties, pressure response and decomposition mechanism of bispentazole (N10) with first principles calculations |
| title_full | The structural, electronic properties, pressure response and decomposition mechanism of bispentazole (N10) with first principles calculations |
| title_fullStr | The structural, electronic properties, pressure response and decomposition mechanism of bispentazole (N10) with first principles calculations |
| title_full_unstemmed | The structural, electronic properties, pressure response and decomposition mechanism of bispentazole (N10) with first principles calculations |
| title_short | The structural, electronic properties, pressure response and decomposition mechanism of bispentazole (N10) with first principles calculations |
| title_sort | structural electronic properties pressure response and decomposition mechanism of bispentazole n10 with first principles calculations |
| topic | Energetic materials N10 molecule First-principles calculations |
| url | http://www.sciencedirect.com/science/article/pii/S2211379723005363 |
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