New Transformation Pathway of cg-N from HeN4 under Moderate Pressure

A new transformation pathway from HeN4 to cg-N is proposed. The structure search method reveals orthorhombic phase P212121-HeN4. An orthogonal phase o-N is formed after the element He moves away from the channel of the N-structure. o-N is found to maintain its structural configuration when the press...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2023-04, Vol.127 (14), p.6655-6661
Main Authors: Niu, Shifeng, Liu, Shuang, Yao, Zhen, Liu, Shijie, Yang, Zhenxing, Wang, Peng
Format: Article
Language:English
Subjects:
C: Energy Conversion and Storage
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Summary:A new transformation pathway from HeN4 to cg-N is proposed. The structure search method reveals orthorhombic phase P212121-HeN4. An orthogonal phase o-N is formed after the element He moves away from the channel of the N-structure. o-N is found to maintain its structural configuration when the pressure is decreased to 40 GPa. Interestingly, further decreasing the pressure to 35 GPa results in the transformation of o-N to cg-N. Detailed structural evolution behaviors of P212121-HeN4 and o-N with the decreased pressure are ascertained to understand the mechanism of the structural transformation. The P212121-HeN4 phase and the o-N phase exhibit high energy density and prominent detonation properties (detonation pressure and detonation velocity), which make them potential candidates for applications in high energy density materials.
ISSN:1932-7447
1932-7455
DOI:10.1021/acs.jpcc.3c00880