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Oral Sessions
Thursday, October 8
Computational search for new high-TC superconductors with subsequent synthesis
ОглавлениеA.G. Kvashnin1, I.A. Kruglov2,3, D.V. Semenok1, A.R. Oganov1,
1 – Skolkovo Institute of Science and Technology, Moscow, Russia
2 – Moscow Institute of Physics and Technology, Dolgoprudny, Russia
3 – Dukhov Research Institute of Automatics (VNIIA), Moscow, Russia
A.Kvashnin@skoltech.ru
Hydrogen-rich hydrides attract great attention due to recent theoretical [1] and then experimental discovery of record high-temperature superconductivity in H3S (TC = 203 K at 155 GPa [2]).
Here we perform a systematic evolutionary search for new phases in the Fe-H [3], Th-H [4], U-H [5] and other numerous systems under pressure [6] in order to predict new materials which are unique high-temperature superconductors.
We predict new hydride phases at various pressures using the variable-composition search as implemented in evolutionary algorithm USPEX [7–9]. Among the Fe-H system two potentially high-TC FeH5 and FeH6 phases in the pressure range from 150 to 300 GPa were predicted and were found to be superconducting within Bardeen-Cooper-Schrieffer theory, with TC values of up to 46 K. Several new thorium hydrides were predicted to be stable under pressure using evolutionary algorithm USPEX, including ThH3, Th3H10, ThH4, ThH6, ThH7 and ThH10. Fcc-ThH10 was found to be the highest-temperature superconductor with TC in the range 221–305 K at 100 GPa. Actinide hydrides show, i.e. AcH16 was predicted to be stable at 110 GPa with TC of 241 K.
To continue this theoretical study, we performed an experimental synthesis of Th-H phases at high-pressures including ThH10. Obteined results can be found in Ref. [10].
Acknowledgement.This work was supported by RFBR foundation № 19-03-00100 and facie foundation, grant UMNIK № 13408GU/2018.
References:
[1] D. Duan et al., Sci. Rep. 4, 6968 (2018)
[2] A.P. Drozdov et al. Nature. 525, 73–76 (2015)
[3] A.G. Kvashnin at al. J. Phys. Chem. C, 122 4731–4736 (2018)
[4] A.G. Kvashnin et al. ACS Applied Materials & Interfaces 10, 43809-43816 (2018)
[5] I.A. Kruglov et al. Sci. Adv. 4, eaat9776. (2018)
[6] D.V. Semenok et al. J. Phys. Chem. Lett. 8, 1920–1926 (2018)
[7] A.O. Lyakhov et al. Comp. Phys. Comm. 184, 1172–1182 (2013)
[8] A.R. Oganov et al. J. Chem. Phys. 124, 244704 (2006)
[9] A.R. Oganov et al. Acc. Chem. Res. 44 227–237 (2011)
[10] D.V. Semenok et al. Mat. Today., 33, 36–44 (2020)
