Physical Review B, volume 76, issue 5, publication number 054115
Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles
Ying Wang
1
,
Er-jun Zhao
1, 2
,
Hongping Xiang
1, 2
,
Xianfeng Hao
1, 2
,
Xiaojuan Liu
1
,
Jian Meng
1
Publication type: Journal Article
Publication date: 2007-08-14
Journal:
Physical Review B
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor: 3.7
ISSN: 24699950, 24699969, 10980121, 1550235X
Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Abstract
First principles calculations were performed to investigate the structural, elastic, and electronic properties of $\mathrm{Ir}{\mathrm{N}}_{2}$ for various space groups: cubic $Fm\text{\ensuremath{-}}3m$ and $Pa\text{\ensuremath{-}}3$, hexagonal $P{3}_{2}21$, tetragonal $P{4}_{2}∕mnm$, orthorhombic $Pmmn$, $Pnnm$, and $Pnn2$, and monoclinic $P{2}_{1}∕c$. Our calculation indicates that the $P{2}_{1}∕c$ phase with arsenopyrite-type structure is energetically more stable than the other phases. It is semiconducting (the remaining phases are metallic) and contains diatomic N-N with the bond distance of $1.414\phantom{\rule{0.3em}{0ex}}\mathrm{\AA{}}$. These characters are consistent with the experimental facts that $\mathrm{Ir}{\mathrm{N}}_{2}$ is in lower symmetry and nonmetallic. Our conclusion is also in agreement with the recent theoretical studies that the most stable phase of $\mathrm{Ir}{\mathrm{N}}_{2}$ is monoclinic $P{2}_{1}∕c$. The calculated bulk modulus of $373\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$ is also the highest among the considered space groups. It matches the recent theoretical values of $357\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$ within 4.3% and of $402\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$ within 7.8%, but smaller than the experimental value of $428\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$ by 14.7%. Chemical bonding and potential displacive phase transitions are discussed for $\mathrm{Ir}{\mathrm{N}}_{2}$. For $\mathrm{Ir}{\mathrm{N}}_{3}$, cubic skutterudite structure $(Im\text{\ensuremath{-}}3)$ was assumed. Our calculation indicated that it is also promising to be superhard due to the large bulk modulus of $358\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$ and shear modulus of $246\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$. The diatomic N-N bond distance is even shorter $(1.272\phantom{\rule{0.3em}{0ex}}\mathrm{\AA{}})$.
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Wang Y. et al. Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles // Physical Review B. 2007. Vol. 76. No. 5. 054115
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Wang Y., Zhao E., Xiang H., Hao X., Liu X., Meng J. Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles // Physical Review B. 2007. Vol. 76. No. 5. 054115
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TY - JOUR
DO - 10.1103/PhysRevB.76.054115
UR - https://doi.org/10.1103/PhysRevB.76.054115
TI - Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles
T2 - Physical Review B
AU - Wang, Ying
AU - Zhao, Er-jun
AU - Xiang, Hongping
AU - Hao, Xianfeng
AU - Liu, Xiaojuan
AU - Meng, Jian
PY - 2007
DA - 2007/08/14 00:00:00
PB - American Physical Society (APS)
IS - 5
VL - 76
SN - 2469-9950
SN - 2469-9969
SN - 1098-0121
SN - 1550-235X
ER -
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@article{2007_Wang,
author = {Ying Wang and Er-jun Zhao and Hongping Xiang and Xianfeng Hao and Xiaojuan Liu and Jian Meng},
title = {Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles},
journal = {Physical Review B},
year = {2007},
volume = {76},
publisher = {American Physical Society (APS)},
month = {aug},
url = {https://doi.org/10.1103/PhysRevB.76.054115},
number = {5},
doi = {10.1103/PhysRevB.76.054115}
}