Computational Materials Science, volume 169, pages 109147
High-pressure stable phases in mercury azide
Shitai Guo
1, 2
,
Jinbao Lin
1
,
Jianfu Li
1
,
Qinglin Wang
3
,
Hao Wu
4
,
Hongyang Zhu
1
,
Xiaoli Wang
1
Publication type: Journal Article
Publication date: 2019-11-01
Journal:
Computational Materials Science
Quartile SCImago
Q1
Quartile WOS
Q3
Impact factor: 3.3
ISSN: 09270256
General Chemistry
General Physics and Astronomy
General Materials Science
Mechanics of Materials
Computational Mathematics
General Computer Science
Abstract
Exploring the bonding properties and polymerization mechanism of the polymer phases of nitrogen-rich compounds is one of the goals of high-pressure research. Considering first-principles calculations, a particle swarm optimization structure search method has been used to study the structural evolution behavior of nitrogen in HgN3 up to 200 GPa. Three new phases with P-1, P21/m, and P-1 structures at pressures of 38 GPa, 125 GPa, and 148 GPa are identified for the first time. The theoretical calculations show that the two P-1 structures are dynamically stable at 50 GPa and 200 GPa. In these two phases, the nitrogen atoms form an infinite one-dimensional zigzag chain and connected N6 ring, respectively. Two stable structures have semiconductor properties throughout the stable pressure range, primarily due to sp2 hybridization of nitrogen atoms. Our studies provide a theoretical basis for the synthesis of polymeric nitrogen in high-pressure experiments and indicate the direction for future studies of mercury azide.
Top-30
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Physica B: Condensed Matter
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1 publication, 14.29%
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1 publication, 14.29%
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Citations by publishers
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Elsevier
2 publications, 28.57%
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IOP Publishing
2 publications, 28.57%
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American Institute of Physics (AIP)
1 publication, 14.29%
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Royal Society of Chemistry (RSC)
1 publication, 14.29%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 14.29%
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- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Guo S. et al. High-pressure stable phases in mercury azide // Computational Materials Science. 2019. Vol. 169. p. 109147.
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Guo S., Lin J., Li J., Wang Q., Wu H., Zhu H., Wang X. High-pressure stable phases in mercury azide // Computational Materials Science. 2019. Vol. 169. p. 109147.
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TY - JOUR
DO - 10.1016/j.commatsci.2019.109147
UR - https://doi.org/10.1016/j.commatsci.2019.109147
TI - High-pressure stable phases in mercury azide
T2 - Computational Materials Science
AU - Guo, Shitai
AU - Lin, Jinbao
AU - Li, Jianfu
AU - Wang, Qinglin
AU - Wu, Hao
AU - Zhu, Hongyang
AU - Wang, Xiaoli
PY - 2019
DA - 2019/11/01 00:00:00
PB - Elsevier
SP - 109147
VL - 169
SN - 0927-0256
ER -
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@article{2019_Guo,
author = {Shitai Guo and Jinbao Lin and Jianfu Li and Qinglin Wang and Hao Wu and Hongyang Zhu and Xiaoli Wang},
title = {High-pressure stable phases in mercury azide},
journal = {Computational Materials Science},
year = {2019},
volume = {169},
publisher = {Elsevier},
month = {nov},
url = {https://doi.org/10.1016/j.commatsci.2019.109147},
pages = {109147},
doi = {10.1016/j.commatsci.2019.109147}
}