Open Access
Materials, volume 15, issue 14, pages 4986
The New High-Pressure Phases of Nitrogen-Rich Ag–N Compounds
Publication type: Journal Article
Publication date: 2022-07-18
General Materials Science
Abstract
The high-pressure phase diagram of Ag–N compounds is enriched by proposing three stable high-pressure phases (P4/mmm-AgN2, P1-AgN7 and P-1-AgN7) and two metastable high-pressure phases (P-1-AgN4 and P-1-AgN8). The novel N7 rings and N20 rings are firstly found in the folded layer structure of P-1-AgN7. The electronic structure properties of predicted five structures are studied by the calculations of the band structure and DOS. The analyses of ELF and Bader charge show that the strong N–N covalent bond interaction and the weak Ag–N ionic bond interaction constitute the stable mechanism of Ag–N compounds. The charge transfer between the Ag and N atoms plays an important role for the structural stability. Moreover, the P-1-AgN7 and P-1-AgN8 with the high-energy density and excellent detonation properties are potential candidates for new high-energy density species.
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Liu R. et al. The New High-Pressure Phases of Nitrogen-Rich Ag–N Compounds // Materials. 2022. Vol. 15. No. 14. p. 4986.
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Liu R., Xu D., Yao Z., Niu S., Bingbing L. The New High-Pressure Phases of Nitrogen-Rich Ag–N Compounds // Materials. 2022. Vol. 15. No. 14. p. 4986.
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TY - JOUR
DO - 10.3390/ma15144986
UR - https://doi.org/10.3390/ma15144986
TI - The New High-Pressure Phases of Nitrogen-Rich Ag–N Compounds
T2 - Materials
AU - Liu, Ran
AU - Xu, Dan
AU - Niu, Shifeng
AU - Bingbing, LIU
AU - Yao, Zhen
PY - 2022
DA - 2022/07/18 00:00:00
PB - Multidisciplinary Digital Publishing Institute (MDPI)
SP - 4986
IS - 14
VL - 15
SN - 1996-1944
SN - 1996-1944
ER -
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@article{2022_Liu,
author = {Ran Liu and Dan Xu and Shifeng Niu and LIU Bingbing and Zhen Yao},
title = {The New High-Pressure Phases of Nitrogen-Rich Ag–N Compounds},
journal = {Materials},
year = {2022},
volume = {15},
publisher = {Multidisciplinary Digital Publishing Institute (MDPI)},
month = {jul},
url = {https://doi.org/10.3390/ma15144986},
number = {14},
pages = {4986},
doi = {10.3390/ma15144986}
}
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Liu, Ran, et al. “The New High-Pressure Phases of Nitrogen-Rich Ag–N Compounds.” Materials, vol. 15, no. 14, Jul. 2022, p. 4986. https://doi.org/10.3390/ma15144986.