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Fundamental Research

Prediction of novel tetravalent metal pentazolate salts with anharmonic effect

Jianan Yuan ¹

Chi Ding ¹

Beatriz H. Cogollo-Olivo ²

Yunlong Wang ¹

Kang Xia ³

Jian Sun ¹

Hide authors affiliations Show authors affiliations: 3 affiliations

National Laboratory of Solid State Microstructures, School of Physics and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing, 210093, China |

Applied Math Institute, University of Cartagena, Cartagena de Indias 130001, Colombia |

Department of Applied Physics, College of Science, Nanjing Forestry University, Nanjing, 210037, China |

Publication type: Journal Article

Publication date: 2022-12-30

Elsevier

Journal: Fundamental Research

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Impact factor: 6.1

ISSN: 26673258

DOI: 10.1016/j.fmre.2022.10.017

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Abstract

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 MN20 (M = Ti, Zr) adopts the space-group P4/mcc under ambient conditions, transforming into the I-4 phase at higher pressure. Moreover, the I-4-MN20 becomes energetically stable at moderate pressure (46.8 GPa for TiN20, 38.7 GPa for ZrN20). Anharmonic phonon spectrum calculations demonstrate the dynamic stabilities of these MN20 phases. Among them, the P4/mcc phase can be quenched to 0 GPa. Further ab-initio molecular dynamic simulations suggest that the N5 rings within these MN20 systems can still maintain integrity at finite temperatures. Calculations of the projected crystal orbital Hamilton population and reduced density gradient revealed their covalent and noncovalent interactions, respectively. The aromaticity of the N5 ring was investigated by molecular orbital theory. Finally, we predicted that these MN20 compounds have very high energy densities and exhibit good detonation velocities and pressures, compared to the HMX explosive. These calculations enrich the family of pentazolate compounds and may also guide future experiments.

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GOST Copy

Yuan J. et al. Prediction of novel tetravalent metal pentazolate salts with anharmonic effect // Fundamental Research. 2022.

GOST all authors (up to 50) Copy

Yuan J., Ding C., Cogollo-Olivo B. H., Wang Y., Xia K., Sun J. Prediction of novel tetravalent metal pentazolate salts with anharmonic effect // Fundamental Research. 2022.

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RIS Copy

TY - JOUR

DO - 10.1016/j.fmre.2022.10.017

UR - https://doi.org/10.1016/j.fmre.2022.10.017

TI - Prediction of novel tetravalent metal pentazolate salts with anharmonic effect

T2 - Fundamental Research

AU - Yuan, Jianan

AU - Ding, Chi

AU - Cogollo-Olivo, Beatriz H.

AU - Wang, Yunlong

AU - Xia, Kang

AU - Sun, Jian

PY - 2022

DA - 2022/12/30 00:00:00

PB - Elsevier

SN - 2667-3258

ER -

BibTex

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BibTex Copy

@article{2022_Yuan,

author = {Jianan Yuan and Chi Ding and Beatriz H. Cogollo-Olivo and Yunlong Wang and Kang Xia and Jian Sun},

title = {Prediction of novel tetravalent metal pentazolate salts with anharmonic effect},

journal = {Fundamental Research},

year = {2022},

publisher = {Elsevier},

month = {dec},

url = {https://doi.org/10.1016/j.fmre.2022.10.017},

doi = {10.1016/j.fmre.2022.10.017}

}

Found error?

Publisher

Elsevier

Journal

Fundamental Research

Quartile SCImago

Quartile WOS

—

Impact factor

6.1

ISSN

26673258 (Print)

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