DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Hexagonal-structured ε-NbN: ultra-incompressibility, high shear rigidity and a possible hard superconducting material

Abstract

Exploring the structural stability and elasticity of hexagonal ε-NbN helps discover correlations among its physical properties for scientific and technological applications. Here, for the first time, we measured the ultra-incompressibility and high shear rigidity of polycrystalline hexagonal ε-NbN using ultrasonic interferometry and in situ X-ray diffraction, complemented with first-principles density-functional theory calculations up to 30 GPa in pressure. Using a finite strain equation of state approach, the elastic bulk and shear moduli, as well as their pressure dependences are derived from the measured velocities and densities, yielding BS0 = 373.3(15) GPa, G0 = 200.5(8) GPa, ∂BS/∂P = 3.81(3) and ∂G/∂P = 1.67(1). The hexagonal ε-NbN possesses a very high bulk modulus, rivaling that of superhard material cBN (B0 = 381.1 GPa). The high shear rigidity is comparable to that for superhard γ-B (G0 = 227.2 GPa). We found that the crystal structure of transition-metal nitrides and the outmost electrons of the corresponding metals may dominate their pressure dependences in bulk and shear moduli. In addition, the elastic moduli, Vickers hardness, Debye temperature, melting temperature and a possible superconductivity of hexagonal ε-NbN all increase with pressures, suggesting its exceptional suitability for applications under extreme conditions.

Authors:
 [1];  [2];  [2];  [2];  [2];  [3];  [4];  [4];  [4];  [2]
  1. State Univ. of New York (SUNY), Stony Brook, NY (United States); Jilin Univ., Changchun (China). State Key Lab. of Superhard Materials
  2. State Univ. of New York (SUNY), Stony Brook, NY (United States)
  3. Brookhaven National Lab. (BNL), Upton, NY (United States); State Univ. of New York (SUNY), Stony Brook, NY (United States)
  4. Jilin Univ., Changchun (China). State Key Lab. of Superhard Materials
Publication Date:
Research Org.:
Stony Brook Univ., NY (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1466791
Alternate Identifier(s):
OSTI ID: 1226032; OSTI ID: 1466789
Report Number(s):
BNL-108266-2015-JA
Journal ID: ISSN 2045-2322; PII: BFsrep10811
Grant/Contract Number:  
NA0001815; SC00112704
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 5; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; NbN; shear rigidity; superconductor

Citation Formats

Zou, Yongtao, Wang, Xuebing, Chen, Ting, Li, Xuefei, Qi, Xintong, Welch, David, Zhu, Pinwen, Liu, Bingbing, Cui, Tian, and Li, Baosheng. Hexagonal-structured ε-NbN: ultra-incompressibility, high shear rigidity and a possible hard superconducting material. United States: N. p., 2015. Web. doi:10.1038/srep10811.
Zou, Yongtao, Wang, Xuebing, Chen, Ting, Li, Xuefei, Qi, Xintong, Welch, David, Zhu, Pinwen, Liu, Bingbing, Cui, Tian, & Li, Baosheng. Hexagonal-structured ε-NbN: ultra-incompressibility, high shear rigidity and a possible hard superconducting material. United States. https://doi.org/10.1038/srep10811
Zou, Yongtao, Wang, Xuebing, Chen, Ting, Li, Xuefei, Qi, Xintong, Welch, David, Zhu, Pinwen, Liu, Bingbing, Cui, Tian, and Li, Baosheng. Mon . "Hexagonal-structured ε-NbN: ultra-incompressibility, high shear rigidity and a possible hard superconducting material". United States. https://doi.org/10.1038/srep10811. https://www.osti.gov/servlets/purl/1466791.
@article{osti_1466791,
title = {Hexagonal-structured ε-NbN: ultra-incompressibility, high shear rigidity and a possible hard superconducting material},
author = {Zou, Yongtao and Wang, Xuebing and Chen, Ting and Li, Xuefei and Qi, Xintong and Welch, David and Zhu, Pinwen and Liu, Bingbing and Cui, Tian and Li, Baosheng},
abstractNote = {Exploring the structural stability and elasticity of hexagonal ε-NbN helps discover correlations among its physical properties for scientific and technological applications. Here, for the first time, we measured the ultra-incompressibility and high shear rigidity of polycrystalline hexagonal ε-NbN using ultrasonic interferometry and in situ X-ray diffraction, complemented with first-principles density-functional theory calculations up to 30 GPa in pressure. Using a finite strain equation of state approach, the elastic bulk and shear moduli, as well as their pressure dependences are derived from the measured velocities and densities, yielding BS0 = 373.3(15) GPa, G0 = 200.5(8) GPa, ∂BS/∂P = 3.81(3) and ∂G/∂P = 1.67(1). The hexagonal ε-NbN possesses a very high bulk modulus, rivaling that of superhard material cBN (B0 = 381.1 GPa). The high shear rigidity is comparable to that for superhard γ-B (G0 = 227.2 GPa). We found that the crystal structure of transition-metal nitrides and the outmost electrons of the corresponding metals may dominate their pressure dependences in bulk and shear moduli. In addition, the elastic moduli, Vickers hardness, Debye temperature, melting temperature and a possible superconductivity of hexagonal ε-NbN all increase with pressures, suggesting its exceptional suitability for applications under extreme conditions.},
doi = {10.1038/srep10811},
journal = {Scientific Reports},
number = 1,
volume = 5,
place = {United States},
year = {Mon Jun 01 00:00:00 EDT 2015},
month = {Mon Jun 01 00:00:00 EDT 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 41 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Transition temperatures and crystal structures of single‐crystal and polycrystalline NbN x films
journal, March 1974

  • Oya, Gin‐ichiro; Onodera, Yutaka
  • Journal of Applied Physics, Vol. 45, Issue 3
  • DOI: 10.1063/1.1663418

Polycrystalline γ-boron: As hard as polycrystalline cubic boron nitride
journal, August 2012


Thermodynamic stability and unusual strength of ultra-incompressible rhenium nitrides
journal, February 2011


Elastic wave velocities of garnetite with a MORB composition up to 14 GPa
journal, January 2007

  • Kono, Yoshio; Higo, Yuji; Ohfuji, Hiroaki
  • Geophysical Research Letters, Vol. 34, Issue 14
  • DOI: 10.1029/2007GL030312

Superconductivity of cubic niobium carbo-nitrides
journal, February 1967

  • Williams, M. W.; Ralls, K. M.; Pickus, M. R.
  • Journal of Physics and Chemistry of Solids, Vol. 28, Issue 2
  • DOI: 10.1016/0022-3697(67)90129-1

Pressure-induced structural transition and thermodynamic properties of NbN and effect of metallic bonding on its hardness
journal, December 2010


The Lindemann and Grüneisen Laws
journal, April 1956


Supercurrents Through Single-Walled Carbon Nanotubes
journal, May 1999


The Temperature Factor Parameters of Some Transition Metal Carbides and Nitrides by Single Crystal X-Ray and Neutron Diffraction.
journal, January 1978


Picosecond response of a superconducting hot-electron NbN photodetector
journal, July 1998


Elasticity and sound velocities of polycrystalline Mg 3 Al 2 (SiO 4 ) 3 garnet up to 20 GPa and 1700 K
journal, July 2012

  • Zou, Yongtao; Irifune, Tetsuo; Gréaux, Steeve
  • Journal of Applied Physics, Vol. 112, Issue 1
  • DOI: 10.1063/1.4736407

Specific volume measurements of Cu, Mo, Pd, and Ag and calibration of the ruby R 1 fluorescence pressure gauge from 0.06 to 1 Mbar
journal, June 1978

  • Mao, H. K.; Bell, P. M.; Shaner, J. W.
  • Journal of Applied Physics, Vol. 49, Issue 6
  • DOI: 10.1063/1.325277

Thermal equation of state of Mg3Al2Si3O12 pyrope garnet up to 19 GPa and 1,700 K
journal, June 2012

  • Zou, Yongtao; Gréaux, Steeve; Irifune, Tetsuo
  • Physics and Chemistry of Minerals, Vol. 39, Issue 7
  • DOI: 10.1007/s00269-012-0514-z

Homogeneity and constitution of the earth's lower mantle and outer core
journal, August 1975


Study of the Earth’s interior using measurements of sound velocities in minerals by ultrasonic interferometry
journal, August 2014


Unusual Pressure Effect on the Shear Modulus in MgAl 2 O 4 Spinel
journal, November 2013

  • Zou, Yongtao; Gréaux, Steeve; Irifune, Tetsuo
  • The Journal of Physical Chemistry C, Vol. 117, Issue 46
  • DOI: 10.1021/jp404901a

Hardness analysis of cubic metal mononitrides from first principles
journal, May 2012


Compressibility measurements and phonon spectra of hexagonal transition-metal nitrides at high pressure: ε TaN , δ MoN , and Cr 2 N
journal, January 2007


Far-infrared transmission of superconducting homogeneous NbN films: Scattering time effects
journal, February 1982


XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
journal, August 1954

  • Pugh, S. F.
  • The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 45, Issue 367
  • DOI: 10.1080/14786440808520496

Calculations of thermophysical properties of cubic carbides and nitrides using the Debye–Grüneisen model
journal, February 2007


Hardness of T -carbon: Density functional theory calculations
journal, September 2011


Theory for Superconductivity in d-Band Metals
conference, January 1972

  • Bennemann, K. H.; Garland, J. W.; Wolfe, Hugh C.
  • SUPERCONDUCTIVITY IN d- AND f- BAND METALS, AIP Conference Proceedings
  • DOI: 10.1063/1.2946179

Properties of diamond under hydrostatic pressures up to 140 GPa
journal, February 2003

  • Occelli, Florent; Loubeyre, Paul; LeToullec, René
  • Nature Materials, Vol. 2, Issue 3
  • DOI: 10.1038/nmat831

Structure des Nitrures de Niobium
journal, May 1965

  • Terao, Nobuzo
  • Japanese Journal of Applied Physics, Vol. 4, Issue 5
  • DOI: 10.1143/JJAP.4.353

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Electronic structure, structural stability, mechanical and superconducting properties of group VB nitrides: A first principles study
journal, May 2013


Simultaneous ultrasonic and synchrotron x-ray studies on pressure induced α-ω phase transition in zirconium
journal, January 2008

  • Liu, Wei; Li, Baosheng; Wang, Liping
  • Journal of Applied Physics, Vol. 104, Issue 7
  • DOI: 10.1063/1.2987001

Electronic stiffness of a superconducting niobium nitride single crystal under pressure
journal, September 2005


Variation of Elastic Constants and Static Strains with Hydrostatic Pressure: A Method for Calculation from Ultrasonic Measurements
journal, April 1957

  • Cook, Richard K.
  • The Journal of the Acoustical Society of America, Vol. 29, Issue 4
  • DOI: 10.1121/1.1908922

Pressure induced phase transition of molybdenum nitride: A first principles study
journal, December 2012


Hard superconducting nitrides
journal, February 2005

  • Chen, X. -J.; Struzhkin, V. V.; Wu, Z.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 9
  • DOI: 10.1073/pnas.0500174102

Structural, mechanical and electronic properties of 4d transition metal mononitrides by first-principles
journal, February 2010


Trends in elasticity and electronic structure of transition-metal nitrides and carbides from first principles
journal, June 2005


Electronic structures of B1 MoN, fcc Mo 2 N, and hexagonal MoN
journal, March 1985


Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990


Electronic mechanism of hardness enhancement in transition-metal carbonitrides
journal, May 1999

  • Jhi, Seung-Hoon; Ihm, Jisoon; Louie, Steven G.
  • Nature, Vol. 399, Issue 6732
  • DOI: 10.1038/20148

Electronic properties of transition-metal nitrides: The group-V and group-VI nitrides VN, NbN, TaN, CrN, MoN, and WN
journal, January 1985

  • Papaconstantopoulos, D. A.; Pickett, W. E.; Klein, B. M.
  • Physical Review B, Vol. 31, Issue 2
  • DOI: 10.1103/PhysRevB.31.752

First-principles calculations on the elastic and thermodynamic properties of NbN
journal, December 2012


Elasticity of ω -phase zirconium
journal, October 2007


Structure and mechanical stability of molybdenum nitrides: A first-principles study
journal, October 2007


Structure and stability of phases within the NbN–AlN system
journal, March 2010


Determination of the crystal structure of δ-MoN by neutron diffraction
journal, April 2004

  • Bull, Craig L.; McMillan, Paul F.; Soignard, Emmanuel
  • Journal of Solid State Chemistry, Vol. 177, Issue 4-5
  • DOI: 10.1016/j.jssc.2003.11.033

Transition Temperature of Strong-Coupled Superconductors
journal, March 1968


Superconductivity of cubic niobium carbo-nitrides
journal, February 1967

  • Williams, M. W.; Ralls, K. M.; Pickus, M. R.
  • Journal of Physics and Chemistry of Solids, Vol. 28, Issue 2
  • DOI: 10.1016/0022-3697(67)90129-1

Reactive diffusion produced niobium nitride films for superconducting cavity applications
journal, November 1993

  • Benvenuti, C.; Chiggiato, P.; Parrini, L.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 336, Issue 1-2
  • DOI: 10.1016/0168-9002(93)91077-z

Calculations of thermophysical properties of cubic carbides and nitrides using the Debye–Grüneisen model
journal, February 2007


Study of the Earth’s interior using measurements of sound velocities in minerals by ultrasonic interferometry
journal, August 2014


Properties of diamond under hydrostatic pressures up to 140 GPa
journal, February 2003

  • Occelli, Florent; Loubeyre, Paul; LeToullec, René
  • Nature Materials, Vol. 2, Issue 3
  • DOI: 10.1038/nmat831

Hard superconducting nitrides
journal, February 2005

  • Chen, X. -J.; Struzhkin, V. V.; Wu, Z.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 9
  • DOI: 10.1073/pnas.0500174102

Supercurrents Through Single-Walled Carbon Nanotubes
journal, May 1999


Works referencing / citing this record:

Superconductor-Insulator transition in sputtered amorphous MoRu and MoRuN thin films
journal, March 2018


Electron-phonon coupling, superconductivity, and nontrivial band topology in NbN polytypes
journal, March 2019


Revealing the Unusual Rigid Boron Chain Substructure in Hard and Superconductive Tantalum Monoboride
journal, March 2019

  • Ma, Shuailing; Bao, Kuo; Tao, Qiang
  • Chemistry – A European Journal, Vol. 25, Issue 19
  • DOI: 10.1002/chem.201806043

Experimental and theoretical studies on the elasticity of tungsten to 13 GPa
journal, August 2018

  • Qi, Xintong; Cai, Nao; Chen, Ting
  • Journal of Applied Physics, Vol. 124, Issue 7
  • DOI: 10.1063/1.5044519

Intrinsic Timing Jitter and Latency in Superconducting Nanowire Single-photon Detectors
journal, March 2019


Discovery of Superconductivity in Hard Hexagonal ε-NbN
journal, February 2016

  • Zou, Yongtao; Qi, Xintong; Zhang, Cheng
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep22330