Quantifying the influence of dispersion interactions on the elastic properties of energetic NTO polymorphs

Quantifying the influence of dispersion interactions on the elastic properties of energetic NTO polymorphs

3-Nitro-1,2,4-triazole-5-one (NTO) is a promising energetic compound with high energy and low sensitivity. Herein, the elastic properties of three NTO polymorphs are studied using dispersion-corrected density functional theory. The calculation results of three NTO crystal forms show that C11 is 47–6...

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Bibliographic Details
Main Authors: Jin-ning Hu, Xiao-jing Fan, Jun-feng Wang, Shao-hua Jin, Chang-jun Zhao, Xiu-tian-feng E, Chao-yang Zhang, Liang-liang Niu
Format: Article
Language:English
Published: KeAi Communications Co. Ltd. 2025-06-01
Series:Energetic Materials Frontiers
Subjects:
Elastic properties
NTO polymorphs
Density functional theory
London dispersion interactions
Anisotropy of crystals
Online Access:http://www.sciencedirect.com/science/article/pii/S266664722400085X
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