Creating superconductivity in WB2 through pressure-induced metastable planar defects
Abstract
High-pressure electrical resistivity measurements reveal that the mechanical deformation of ultra-hard WB2 during compression induces superconductivity above 50 GPa with a maximum superconducting critical temperature, Tc of 17 K at 91 GPa. Upon further compression up to 187 GPa, the Tc gradually decreases. Theoretical calculations show that electron-phonon mediated superconductivity originates from the formation of metastable stacking faults and twin boundaries that exhibit a local structure resembling MgB2 (hP3, space group 191, prototype AlB2). Synchrotron x-ray diffraction measurements up to 145 GPa show that the ambient pressure hP12 structure (space group 194, prototype WB2) continues to persist to this pressure, consistent with the formation of the planar defects above 50 GPa. The abrupt appearance of superconductivity under pressure does not coincide with a structural transition but instead with the formation and percolation of mechanically-induced stacking faults and twin boundaries. The results identify an alternate route for designing superconducting materials.
- Authors:
-
- Univ. of Florida, Gainesville, FL (United States)
- Univ. of Illinois, Chicago, IL (United States)
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Univ. of Alabama, Birmingham, AL (United States)
- Publication Date:
- Research Org.:
- Univ. of Illinois, Chicago, IL (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1906641
- Grant/Contract Number:
- NA0003975; SC0020385; NA0003916; FG02-94ER14466; AC02-06CH11357; PHY-1549132; DMR-2118718; DMR-1933622; DMR-2119308; EAR-1606856; EAR-1634415; DMR-1453752
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Nature Communications
- Additional Journal Information:
- Journal Volume: 13; Journal Issue: 1; Journal ID: ISSN 2041-1723
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Lim, J., Hire, A. C., Quan, Y., Kim, J. S., Xie, S. R., Sinha, S., Kumar, R. S., Popov, D., Park, C., Hemley, R. J., Vohra, Y. K., Hamlin, J. J., Hennig, R. G., Hirschfeld, P. J., and Stewart, G. R. Creating superconductivity in WB2 through pressure-induced metastable planar defects. United States: N. p., 2022.
Web. doi:10.1038/s41467-022-35191-8.
Lim, J., Hire, A. C., Quan, Y., Kim, J. S., Xie, S. R., Sinha, S., Kumar, R. S., Popov, D., Park, C., Hemley, R. J., Vohra, Y. K., Hamlin, J. J., Hennig, R. G., Hirschfeld, P. J., & Stewart, G. R. Creating superconductivity in WB2 through pressure-induced metastable planar defects. United States. https://doi.org/10.1038/s41467-022-35191-8
Lim, J., Hire, A. C., Quan, Y., Kim, J. S., Xie, S. R., Sinha, S., Kumar, R. S., Popov, D., Park, C., Hemley, R. J., Vohra, Y. K., Hamlin, J. J., Hennig, R. G., Hirschfeld, P. J., and Stewart, G. R. Thu .
"Creating superconductivity in WB2 through pressure-induced metastable planar defects". United States. https://doi.org/10.1038/s41467-022-35191-8. https://www.osti.gov/servlets/purl/1906641.
@article{osti_1906641,
title = {Creating superconductivity in WB2 through pressure-induced metastable planar defects},
author = {Lim, J. and Hire, A. C. and Quan, Y. and Kim, J. S. and Xie, S. R. and Sinha, S. and Kumar, R. S. and Popov, D. and Park, C. and Hemley, R. J. and Vohra, Y. K. and Hamlin, J. J. and Hennig, R. G. and Hirschfeld, P. J. and Stewart, G. R.},
abstractNote = {High-pressure electrical resistivity measurements reveal that the mechanical deformation of ultra-hard WB2 during compression induces superconductivity above 50 GPa with a maximum superconducting critical temperature, Tc of 17 K at 91 GPa. Upon further compression up to 187 GPa, the Tc gradually decreases. Theoretical calculations show that electron-phonon mediated superconductivity originates from the formation of metastable stacking faults and twin boundaries that exhibit a local structure resembling MgB2 (hP3, space group 191, prototype AlB2). Synchrotron x-ray diffraction measurements up to 145 GPa show that the ambient pressure hP12 structure (space group 194, prototype WB2) continues to persist to this pressure, consistent with the formation of the planar defects above 50 GPa. The abrupt appearance of superconductivity under pressure does not coincide with a structural transition but instead with the formation and percolation of mechanically-induced stacking faults and twin boundaries. The results identify an alternate route for designing superconducting materials.},
doi = {10.1038/s41467-022-35191-8},
journal = {Nature Communications},
number = 1,
volume = 13,
place = {United States},
year = {Thu Dec 22 00:00:00 EST 2022},
month = {Thu Dec 22 00:00:00 EST 2022}
}
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Efficient first-principles prediction of solid stability: Towards chemical accuracy
journal, March 2018
- Zhang, Yubo; Kitchaev, Daniil A.; Yang, Julia
- npj Computational Materials, Vol. 4, Issue 1
Transition temperature of strong-coupled superconductors reanalyzed
journal, August 1975
- Allen, P. B.; Dynes, R. C.
- Physical Review B, Vol. 12, Issue 3
Direct observation of a pressure-induced metal-to-semiconductor transition in lithium
journal, March 2009
- Matsuoka, Takahiro; Shimizu, Katsuya
- Nature, Vol. 458, Issue 7235
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
M2B5 or M2B4? A Reinvestigation of the Mo/B and W/B System
journal, November 2007
- Frotscher, Michael; Klein, Wilhelm; Bauer, Joseph
- Zeitschrift für anorganische und allgemeine Chemie, Vol. 633, Issue 15
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Review of the superconducting properties of MgB 2
journal, November 2001
- Buzea, Cristina; Yamashita, Tsutomu
- Superconductor Science and Technology, Vol. 14, Issue 11
Localized superconductivity of twin metal crystals
journal, May 1988
- Khlyustikov, I. N.; Buzdin, Aleksandr I.
- Soviet Physics Uspekhi, Vol. 31, Issue 5
Superconducting Phase Induced by a Local Structure Transition in Amorphous
Sb 2 Se 3
under High Pressure
journal, September 2021
- Zhang, Kai; Xu, Ming; Li, Nana
- Physical Review Letters, Vol. 127, Issue 12
The ruby pressure standard to 150GPa
journal, December 2005
- Chijioke, Akobuije D.; Nellis, W. J.; Soldatov, A.
- Journal of Applied Physics, Vol. 98, Issue 11
VESTA : a three-dimensional visualization system for electronic and structural analysis
journal, May 2008
- Momma, Koichi; Izumi, Fujio
- Journal of Applied Crystallography, Vol. 41, Issue 3
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
GSAS-II : the genesis of a modern open-source all purpose crystallography software package
journal, March 2013
- Toby, Brian H.; Von Dreele, Robert B.
- Journal of Applied Crystallography, Vol. 46, Issue 2
Improved tetrahedron method for the Brillouin-zone integration applicable to response functions
journal, March 2014
- Kawamura, Mitsuaki; Gohda, Yoshihiro; Tsuneyuki, Shinji
- Physical Review B, Vol. 89, Issue 9
Neutron diffraction and observation of superconductivity for tungsten borides, WB and W2B4
journal, November 2012
- Kayhan, Mehmet; Hildebrandt, Erwin; Frotscher, Michael
- Solid State Sciences, Vol. 14, Issue 11-12
Compressibility of solids
journal, January 1987
- Vinet, P.; Ferrante, J.; Rose, J. H.
- Journal of Geophysical Research, Vol. 92, Issue B9
Electronic structure, electron–phonon coupling, and multiband effects in MgB2
journal, March 2003
- Mazin, I. I.; Antropov, V. P.
- Physica C: Superconductivity, Vol. 385, Issue 1-2
Pressure calibration of diamond anvil Raman gauge to 310GPa
journal, August 2006
- Akahama, Yuichi; Kawamura, Haruki
- Journal of Applied Physics, Vol. 100, Issue 4
Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system
journal, August 2015
- Drozdov, A. P.; Eremets, M. I.; Troyan, I. A.
- Nature, Vol. 525, Issue 7567
DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration
journal, May 2015
- Prescher, Clemens; Prakapenka, Vitali B.
- High Pressure Research, Vol. 35, Issue 3
Superconductivity of magnesium diboride
journal, July 2015
- Bud’ko, Sergey L.; Canfield, Paul C.
- Physica C: Superconductivity and its Applications, Vol. 514
Ab-initio structure determination of LiSbWO6 by X-ray powder diffraction
journal, March 1988
- Le Bail, A.; Duroy, H.; Fourquet, J. L.
- Materials Research Bulletin, Vol. 23, Issue 3
High-precision sampling for Brillouin-zone integration in metals
journal, August 1989
- Methfessel, M.; Paxton, A. T.
- Physical Review B, Vol. 40, Issue 6
The role of decomposition reactions in assessing first-principles predictions of solid stability
journal, January 2019
- Bartel, Christopher J.; Weimer, Alan W.; Lany, Stephan
- npj Computational Materials, Vol. 5, Issue 1
A profile refinement method for nuclear and magnetic structures
journal, June 1969
- Rietveld, H. M.
- Journal of Applied Crystallography, Vol. 2, Issue 2, p. 65-71
Optimization algorithm for the generation of ONCV pseudopotentials
journal, November 2015
- Schlipf, Martin; Gygi, François
- Computer Physics Communications, Vol. 196
Evidence for Superconductivity above 260 K in Lanthanum Superhydride at Megabar Pressures
journal, January 2019
- Somayazulu, Maddury; Ahart, Muhtar; Mishra, Ajay K.
- Physical Review Letters, Vol. 122, Issue 2
Machine learning of superconducting critical temperature from Eliashberg theory
journal, January 2022
- Xie, S. R.; Quan, Y.; Hire, A. C.
- npj Computational Materials, Vol. 8, Issue 1
Hardness and elastic moduli of high pressure synthesized MoB 2 and WB 2 compacts
journal, June 2013
- Yin, Shuai; He, Duanwei; Xu, Chao
- High Pressure Research, Vol. 33, Issue 2
Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994
- Blöchl, Peter E.; Jepsen, O.; Andersen, O. K.
- Physical Review B, Vol. 49, Issue 23
Phase transformation in Si from semiconducting diamond to metallic phase in QMC and DFT under hydrostatic and anisotropic stress
journal, July 2010
- Hennig, R. G.; Wadehra, A.; Driver, K. P.
- Physical Review B, Vol. 82, Issue 1
Q uantum ESPRESSO toward the exascale
journal, April 2020
- Giannozzi, Paolo; Baseggio, Oscar; Bonfà, Pietro
- The Journal of Chemical Physics, Vol. 152, Issue 15
WB 2 : not a superhard material for strong polarization character of interlayer W–B bonding
journal, January 2017
- Wang, Changchun; Tao, Qiang; Ma, Shuailing
- Physical Chemistry Chemical Physics, Vol. 19, Issue 13
Dependence of the superconducting transition temperature of single and polycrystalline MgB2 on hydrostatic pressure
journal, March 2003
- Deemyad, S.; Tomita, T.; Hamlin, J. J.
- Physica C: Superconductivity, Vol. 385, Issue 1-2
Epitaxial diamond encapsulation of metal microprobes for high pressure experiments
journal, November 2000
- Weir, Samuel T.; Akella, Jagannadham; Aracne-Ruddle, Chantel
- Applied Physics Letters, Vol. 77, Issue 21
Dependence of on hydrostatic pressure in superconducting
journal, August 2001
- Tomita, T.; Hamlin, J. J.; Schilling, J. S.
- Physical Review B, Vol. 64, Issue 9