Physical Review B, volume 95, issue 2, publication number 020103
Pressure-stabilized hafnium nitrides and their properties
1
Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, New York 11794-2100, USA
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Publication type: Journal Article
Publication date: 2017-01-18
Journal:
Physical Review B
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor: 3.7
ISSN: 24699950, 24699969, 10980121, 1550235X
Abstract
We report hafnium nitrides under pressure using first-principles evolutionary calculations. Metallic $P{6}_{3}/mmc$-HfN (calculated Vickers hardness 23.8 GPa) is found to be more energetically favorable than NaCl-type HfN at zero and high pressure. Moreover, NaCl-type HfN actually undergoes a phase transition to $P{6}_{3}/mmc$-HfN below 670 K at ambient pressure. ${\mathrm{HfN}}_{10}$, which simultaneously has infinite armchairlike polymeric N chains and ${\mathrm{N}}_{2}$ molecules in its crystal structure, is discovered to be stable at moderate pressure above 23 GPa and can be preserved as a metastable phase at ambient pressure. At ambient conditions (298 K, 0 GPa), the gravimetric energy densities and the volumetric energy densities of ${\mathrm{HfN}}_{10}$ are 2.8 kJ/g and 14.1 kJ/${\mathrm{cm}}^{3}$, respectively.
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Zhang J. et al. Pressure-stabilized hafnium nitrides and their properties // Physical Review B. 2017. Vol. 95. No. 2. 020103
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Zhang J., Oganov A. R., Li X., Niu H. Pressure-stabilized hafnium nitrides and their properties // Physical Review B. 2017. Vol. 95. No. 2. 020103
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TY - JOUR
DO - 10.1103/PhysRevB.95.020103
UR - https://doi.org/10.1103/PhysRevB.95.020103
TI - Pressure-stabilized hafnium nitrides and their properties
T2 - Physical Review B
AU - Zhang, Jin
AU - Oganov, A. R.
AU - Li, Xinfeng
AU - Niu, Haiyang
PY - 2017
DA - 2017/01/18 00:00:00
PB - American Physical Society (APS)
IS - 2
VL - 95
SN - 2469-9950
SN - 2469-9969
SN - 1098-0121
SN - 1550-235X
ER -
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@article{2017_Zhang,
author = {Jin Zhang and A. R. Oganov and Xinfeng Li and Haiyang Niu},
title = {Pressure-stabilized hafnium nitrides and their properties},
journal = {Physical Review B},
year = {2017},
volume = {95},
publisher = {American Physical Society (APS)},
month = {jan},
url = {https://doi.org/10.1103/PhysRevB.95.020103},
number = {2},
doi = {10.1103/PhysRevB.95.020103}
}
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