Machine learning guided discovery of superconducting calcium borocarbides

Zhang, Chao; Tang, Hui; Pan, Chen; Jiang, Hong; Sun, Huai-Jun; Ho, Kai-Ming; Wang, Cai-Zhuang

doi:10.1103/physrevb.108.024512

Machine learning guided discovery of superconducting calcium borocarbides

Journal Article · Wed Jul 26 04:00:00 EDT 2023 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.108.024512· OSTI ID:1993988

^[1]; Tang, Hui ^[1]; Pan, Chen ^[1]; Jiang, Hong ^[1]; ^[2]; Ho, Kai-Ming ^[3]; ^[4]

Yantai University (China)
Jiyang College of Zhejiang Agriculture and Forestry University, Zhuji (China)
Iowa State University, Ames, IA (United States)
Ames Laboratory, and Iowa State University, Ames, IA (United States)

Pursuit of superconductivity in light-element systems at ambient pressure is of great experimental and theoretical interest. In this work, we combine a machine learning (ML) method with first-principles calculations to efficiently search for the energetically favorable ternary Ca-B-C compounds. Three layered borocarbides (stable CaBC₅ and metastable Ca₂BC₁₁ and CaB₃C₃) are predicted to be phonon-mediated superconductors at ambient pressure. The stable CaBC₅ and the low-energy metastable Ca₂BC₁₁ (with formation energy only 9.5 meV/atom above the convex hull) have a superconducting T_c of 5.2 and 8.9 K, respectively. While the hexagonal CaB₃C₃ possesses a T_c of 26.1 K, it is metastable with formation energy of 153 meV/atom above the convex hull. The ML-guided approach opens up a way for greatly accelerating the discovery of new high-T_c superconductors.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Natural Science Foundation of China

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1993988

Report Number(s):: IS-J -11,119

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 2 Vol. 108; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (53)

Near-Edge Fine Structures in Electron Energy Loss Spectra: Are CaB2C2 and LaB2C2 Isotypic? Hofmann, Kathrin; Albert, Barbara ChemPhysChem, Vol. 3, Issue 10 https://doi.org/10.1002/1439-7641(20021018)3:10%3C896::AID-CPHC896%3E3.0.CO;2-1	journal	October 2002
Nonempirical Calculation of Superconducting Transition Temperatures in Light-Element Superconductors Arita, Ryotaro; Koretsune, Takashi; Sakai, Shiro Advanced Materials, Vol. 29, Issue 25 https://doi.org/10.1002/adma.201602421	journal	January 2017
Anomalous High‐Temperature Superconductivity in YH ₆ Troyan, Ivan A.; Semenok, Dmitrii V.; Kvashnin, Alexander G. Advanced Materials, Vol. 33, Issue 15 https://doi.org/10.1002/adma.202006832	journal	March 2021
Superconductivity above 70 K observed in lutetium polyhydrides Li, Zhiwen; He, Xin; Zhang, Changling Science China Physics, Mechanics & Astronomy, Vol. 66, Issue 6 https://doi.org/10.1007/s11433-023-2101-9	journal	March 2023
Synthesis and search for superconductivity in LiBC Bharathi, A.; Jemima Balaselvi, S.; Premila, M. Solid State Communications, Vol. 124, Issue 10-11 https://doi.org/10.1016/S0038-1098(02)00474-X	journal	December 2002
Synthesis and physical properties of LiBC intermetallics Souptel, Dmitri; Hossain, Zakir; Behr, Günter Solid State Communications, Vol. 125, Issue 1 https://doi.org/10.1016/S0038-1098(02)00702-0	journal	January 2003
RandSpg: An open-source program for generating atomistic crystal structures with specific spacegroups Avery, Patrick; Zurek, Eva Computer Physics Communications, Vol. 213 https://doi.org/10.1016/j.cpc.2016.12.005	journal	April 2017
Machine Learning-Guided Discovery of Ternary Compounds Containing La, P, and Group 14 Elements Sun, Huaijun; Zhang, Chao; Xia, Weiyi Inorganic Chemistry, Vol. 61, Issue 42 https://doi.org/10.1021/acs.inorgchem.2c02431	journal	October 2022
CaB₂C₂: Reinvestigation of a Semiconducting Boride Carbide with a Layered Structure and an Interesting Boron/Carbon Ordering Scheme Albert, Barbara; Schmitt, Konny Inorganic Chemistry, Vol. 38, Issue 26 https://doi.org/10.1021/ic9907821	journal	December 1999
Chemical Control of Electronic Structure and Superconductivity in Layered Borides and Borocarbides: Understanding the Absence of Superconductivity in Li_xBC Fogg, Andrew M.; Meldrum, James; Darling, George R. Journal of the American Chemical Society, Vol. 128, Issue 31 https://doi.org/10.1021/ja0578449	journal	July 2006
Conventional High-Temperature Superconductivity in Metallic, Covalently Bonded, Binary-Guest C–B Clathrates Geng, Nisha; Hilleke, Katerina P.; Zhu, Li Journal of the American Chemical Society https://doi.org/10.1021/jacs.2c10089	journal	January 2023
Superconductivity at 39 K in magnesium diboride Nagamatsu, Jun; Nakagawa, Norimasa; Muranaka, Takahiro Nature, Vol. 410, Issue 6824 https://doi.org/10.1038/35065039	journal	March 2001
The origin of the anomalous superconducting properties of MgB2 Choi, Hyoung Joon; Roundy, David; Sun, Hong Nature, Vol. 418, Issue 6899 https://doi.org/10.1038/nature00898	journal	August 2002
Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system Drozdov, A. P.; Eremets, M. I.; Troyan, I. A. Nature, Vol. 525, Issue 7567 https://doi.org/10.1038/nature14964	journal	August 2015
Superconductivity in the intercalated graphite compounds C6Yb and C6Ca Weller, Thomas E.; Ellerby, Mark; Saxena, Siddharth S. Nature Physics, Vol. 1, Issue 1 https://doi.org/10.1038/nphys0010	journal	September 2005
Superconductivity at 250 K in lanthanum hydride under high pressures Drozdov, A. P.; Kong, P. P.; Minkov, V. S. Nature, Vol. 569, Issue 7757 https://doi.org/10.1038/s41586-019-1201-8	journal	May 2019
Evidence of near-ambient superconductivity in a N-doped lutetium hydride Dasenbrock-Gammon, Nathan; Snider, Elliot; McBride, Raymond Nature, Vol. 615, Issue 7951 https://doi.org/10.1038/s41586-023-05742-0	journal	March 2023
Absence of near-ambient superconductivity in LuH2±xNy Ming, Xue; Zhang, Ying-Jie; Zhu, Xiyu Nature https://doi.org/10.1038/s41586-023-06162-w	journal	May 2023
First-principles prediction of phonon-mediated superconductivity in XBC (X = Mg, Ca, Sr, Ba) Haque, Enamul; Hossain, M. Anwar; Stampfl, Catherine Physical Chemistry Chemical Physics, Vol. 21, Issue 17 https://doi.org/10.1039/C8CP07634K	journal	January 2019
Prediction of novel boron–carbon based clathrates Cui, Zhi; Zhang, Xiaohua; Sun, Yuanhui Physical Chemistry Chemical Physics, Vol. 24, Issue 27 https://doi.org/10.1039/D2CP01783K	journal	January 2022
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Superconductivity at 28 K in CaB3C3 predicted from first-principles Chen, Wanjin Journal of Applied Physics, Vol. 114, Issue 17 https://doi.org/10.1063/1.4829458	journal	November 2013
Accelerating the discovery of novel magnetic materials using machine learning–guided adaptive feedback Xia, Weiyi; Sakurai, Masahiro; Balasubramanian, Balamurugan Proceedings of the National Academy of Sciences, Vol. 119, Issue 47 https://doi.org/10.1073/pnas.2204485119	journal	November 2022
Pressure-Induced Color Change in the Lutetium Dihydride LuH₂ Shan, Pengfei; Wang, Ningning; Zheng, Xiquan Chinese Physics Letters, Vol. 40, Issue 4 https://doi.org/10.1088/0256-307X/40/4/046101	journal	March 2023
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Transition Temperature of Strong-Coupled Superconductors McMillan, W. L. Physical Review, Vol. 167, Issue 2 https://doi.org/10.1103/PhysRev.167.331	journal	March 1968
High-temperature superconductivity in SrB 3 C 3 and BaB 3 C 3 predicted from first-principles anisotropic Migdal-Eliashberg theory Wang, Jin-Ning; Yan, Xun-Wang; Gao, Miao Physical Review B, Vol. 103, Issue 14 https://doi.org/10.1103/PhysRevB.103.144515	journal	April 2021
High- Tc superconductivity in doped boron-carbon clathrates Di Cataldo, Simone; Qulaghasi, Shadi; Bachelet, Giovanni B. Physical Review B, Vol. 105, Issue 6 https://doi.org/10.1103/PhysRevB.105.064516	journal	February 2022
Path to high- Tc superconductivity via Rb substitution of guest metal atoms in the SrB3C3 clathrate Zhang, Peiyu; Li, Xue; Yang, Xin Physical Review B, Vol. 105, Issue 9 https://doi.org/10.1103/PhysRevB.105.094503	journal	March 2022
Transition temperature of strong-coupled superconductors reanalyzed Allen, P. B.; Dynes, R. C. Physical Review B, Vol. 12, Issue 3 https://doi.org/10.1103/PhysRevB.12.905	journal	August 1975
Superconductivity of graphite intercalation compounds with alkali-metal amalgams Iye, Yasuhiro; Tanuma, Sei-ichi Physical Review B, Vol. 25, Issue 7 https://doi.org/10.1103/PhysRevB.25.4583	journal	April 1982
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Electron-phonon interaction in the normal and superconducting states of MgB 2 Kong, Y.; Dolgov, O. V.; Jepsen, O. Physical Review B, Vol. 64, Issue 2 https://doi.org/10.1103/PhysRevB.64.020501	journal	May 2001
First-principles calculation of the superconducting transition in MgB 2 within the anisotropic Eliashberg formalism Choi, Hyoung Joon; Roundy, David; Sun, Hong Physical Review B, Vol. 66, Issue 2 https://doi.org/10.1103/PhysRevB.66.020513	journal	July 2002
LiBC electronic, vibrational, structural, and low-temperature chemical behavior of a layered material isoelectronic withMgB2 Fogg, A. M.; Chalker, P. R.; Claridge, J. B. Physical Review B, Vol. 67, Issue 24 https://doi.org/10.1103/PhysRevB.67.245106	journal	June 2003
First-principles calculation of superconductivity in hole-doped LiBC:Tc=65K Dewhurst, J. K.; Sharma, S.; Ambrosch-Draxl, C. Physical Review B, Vol. 68, Issue 2 https://doi.org/10.1103/PhysRevB.68.020504	journal	July 2003
Anisotropic gap of superconducting CaC 6 : A first-principles density functional calculation Sanna, A.; Profeta, G.; Floris, A. Physical Review B, Vol. 75, Issue 2 https://doi.org/10.1103/PhysRevB.75.020511	journal	January 2007
Prediction of phonon-mediated high-temperature superconductivity in Li 3 B 4 C 2 Gao, Miao; Lu, Zhong-Yi; Xiang, Tao Physical Review B, Vol. 91, Issue 4 https://doi.org/10.1103/PhysRevB.91.045132	journal	January 2015
Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties Xie, Tian; Grossman, Jeffrey C. Physical Review Letters, Vol. 120, Issue 14 https://doi.org/10.1103/PhysRevLett.120.145301	journal	April 2018
Synthesis of Yttrium Superhydride Superconductor with a Transition Temperature up to 262 K by Catalytic Hydrogenation at High Pressures Snider, Elliot; Dasenbrock-Gammon, Nathan; McBride, Raymond Physical Review Letters, Vol. 126, Issue 11 https://doi.org/10.1103/PhysRevLett.126.117003	journal	March 2021
Metallic Hydrogen: A High-Temperature Superconductor? Ashcroft, N. W. Physical Review Letters, Vol. 21, Issue 26 https://doi.org/10.1103/PhysRevLett.21.1748	journal	December 1968
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Superconductivity of MgB 2 : Covalent Bonds Driven Metallic An, J. M.; Pickett, W. E. Physical Review Letters, Vol. 86, Issue 19 https://doi.org/10.1103/PhysRevLett.86.4366	journal	May 2001
Superconductivity of Metallic Boron in MgB 2 Kortus, J.; Mazin, I. I.; Belashchenko, K. D. Physical Review Letters, Vol. 86, Issue 20 https://doi.org/10.1103/PhysRevLett.86.4656	journal	May 2001
Giant Anharmonicity and Nonlinear Electron-Phonon Coupling in MgB 2 : A Combined First-Principles Calculation and Neutron Scattering Study Yildirim, T.; Gülseren, O.; Lynn, J. W. Physical Review Letters, Vol. 87, Issue 3 https://doi.org/10.1103/PhysRevLett.87.037001	journal	June 2001
Prediction of High T c Superconductivity in Hole-Doped LiBC Rosner, H.; Kitaigorodsky, A.; Pickett, W. E. Physical Review Letters, Vol. 88, Issue 12 https://doi.org/10.1103/PhysRevLett.88.127001	journal	March 2002
Hydrogen Dominant Metallic Alloys: High Temperature Superconductors? Ashcroft, N. W. Physical Review Letters, Vol. 92, Issue 18 https://doi.org/10.1103/PhysRevLett.92.187002	journal	May 2004
Superconductivity of Bulk CaC 6 Emery, N.; Hérold, C.; d’Astuto, M. Physical Review Letters, Vol. 95, Issue 8 https://doi.org/10.1103/PhysRevLett.95.087003	journal	August 2005
Superconductivity in SrB3C3 clathrate Zhu, Li; Liu, Hanyu; Somayazulu, Maddury Physical Review Research, Vol. 5, Issue 1 https://doi.org/10.1103/PhysRevResearch.5.013012	journal	January 2023
The ordering of boron and carbon atoms in the LaB2C2 structure Bauer, J.; Bars, O. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 36, Issue 7 https://doi.org/10.1107/S0567740880006541	journal	July 1980
Carbon-boron clathrates as a new class of sp ³ -bonded framework materials Zhu, Li; Borstad, Gustav M.; Liu, Hanyu Science Advances, Vol. 6, Issue 2 https://doi.org/10.1126/sciadv.aay8361	journal	January 2020
High-Temperature Ferromagnetism in CaB2C2 Akimitsu, J. Science, Vol. 293, Issue 5532 https://doi.org/10.1126/science.1061501	journal	August 2001

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