Prediction of novel tetravalent metal pentazolate salts with anharmonic effect

Prediction of novel tetravalent metal pentazolate salts with anharmonic effect

In recent decades, pentazolate salts have gained considerable attention as high energy density materials (HEDMs). Using the machine-learning accelerated structure searching method, we predicted four pentazolate salts stabilized with tetravalent metals (Ti-N and Zr-N). Specifically, the ground state...

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Bibliographic Details
Main Authors: Jianan Yuan, Ding Chi, Beatriz H. Cogollo-Olivo, Yunlong Wang, Kang Xia, Jian Sun
Format: Article
Language:English
Published: KeAi Communications Co. Ltd. 2024-11-01
Series:Fundamental Research
Subjects:
High energy density material
Polymeric nitrogen
Pentazolate salts
High pressure
Crystal structure prediction
First-principles calculations
Online Access:http://www.sciencedirect.com/science/article/pii/S2667325822004691
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