Pressure-induced high-temperature superconductivity in ternary Y–Zr–H compounds

Zhao, Wendi; Song, Hao; Du, Mingyang; Jiang, Qiwen; Ma, Tiancheng; Xu, Ming; Duan, Defang; Cui, Tian

doi:10.1039/d2cp05850b

Cited by 13 publications

(6 citation statements)

References 49 publications

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“…Recently, Zhang and coworkers 17 carried out cluster expansion calculations coupled with CSP to determine the lowest enthalpy geometries resulting from the reaction of SrB 3 C 3 and RbB 3 C 3 to form Rb x Sr 1−x B 3 C 3 with different metal ratios (x = 0.125−0.5) and considering different colorings (metal atom distributions 53 ). Relevant for our study, they found that a Pm3̅ RbSrB 6 C 6 compound, wherein the shortest metal−metal contacts were between Rb and Sr, possessed the most negative enthalpies of formation (though for the CaYH 12 analogues, different colorings were preferred 54,55 ). Similarly, the most stable coloring for the Rb 0.4 Sr 0.6 B 3 C 3 stoichiometry corresponded to a homogeneous distribution of the two metal atoms.…”

Section: ■ Results and Discussionsupporting

confidence: 52%

Conventional High-Temperature Superconductivity in Metallic, Covalently Bonded, Binary-Guest C–B Clathrates

et al. 2023

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Inspired by the synthesis of XB3C3 (X = Sr, La) compounds in the bipartite sodalite clathrate structure, density functional theory (DFT) calculations are performed on members of this family containing up to two different metal atoms. A DFT-chemical pressure analysis on systems with X = Mg, Ca, Sr, Ba reveals that the size of the metal cation, which can be tuned to stabilize the B–C framework, is key for their ambient-pressure dynamic stability. High-throughput density functional theory calculations on 105 Pm3̅ symmetry XYB6C6 binary-guest compounds (where X, Y are electropositive metal atoms) find 22 that are dynamically stable at 1 atm, expanding the number of potentially synthesizable phases by 19 (18 metals and 1 insulator). The density of states at the Fermi level and superconducting critical temperature, T c , can be tuned by changing the average oxidation state of the metal atoms, with T c being highest for an average valence of +1.5. KPbB6C6, with an ambient-pressure Eliashberg T c of 88 K, is predicted to possess the highest T c among the studied Pm3̅n XB3C3 or Pm3̅ XYB6C6 phases, and calculations suggest it may be synthesized using high-pressure high-temperature techniques and then quenched to ambient conditions.

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Section: ■ Results and Discussionsupporting

confidence: 52%

Conventional High-Temperature Superconductivity in Metallic, Covalently Bonded, Binary-Guest C–B Clathrates

et al. 2023

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“…Based on these reasons, the T c value of P4/mmm-YHfH 8 has been effectively enhanced to 47 K. Notably, in YHfH 18 phases at 400 GPa, metal atoms motions in the lowest part of the phonon bands (< 10 THz) only occupy 18% of the total λ, while all other vibrational modes up to 82% (> 25 THz) are dominated by H atoms. Obviously, YHfH 18 possess the highest predicted T c value 130 K among the four stable structures, which is close to other Hrich materials such as YZrH 18 (156 K) 33 and LiP 2 H 14 (169 K) 56 , but higher than MgH 12 (60 K) 57 , YCH 12 (112 K) 58 , YSH 6 (91 K) 59 , Ca 2 B 2 H 13 (89 K) 60 and Mg(ScH 4 ) 3 (10 K) 61 . This result highlights that the highfrequency H atom vibration exhibits a signi cant contribution to the electron-phonon coupling in YHfH 18 structure, which is coincide with the analysis result of large H-DOS proportion at the Fermi level.…”

Section: Dynamical Properties and Electron-phonon Couplingsupporting

confidence: 66%

High-temperature superconductivity of ternary Y–Hf–H compounds under high pressure

Wang,

Jin,

Yang

et al. 2024

Preprint

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Compressed ternary alloy superhydrides are currently considered to be the most promising competitors for high-temperature superconducting materials. Here, the stable stoichiometries in the Y-Hf-H ternary system under pressure are comprehensively explored and four fresh phases are found: Pmna-YHfH6 and P4/mmm-YHfH7 at 200 GPa, P4/mmm-YHfH8 at 300 GPa and P-6m2-YHfH18 at 400 GPa. The four Y-Hf-H ternary phases are thermodynamically and dynamically stable at corresponding pressure. In addition, structural features, bonding characteristics, electronic properties, and superconductivity of the four ternary Y-Hf-H phases are systematically calculated and discussed. Among them, the superconducting transition temperatures (Tc) are significantly enhanced as the hydrogen content and the contribution of H atoms to the density of states at the Fermi level increase. The P-6m2-YHfH18 with high hydrogen content exhibits a high Tc value of 130 K at 400 GPa.

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“…In accordance with these principles and employing a first-principles calculation in the Ca-Zr-H and Ca-Hf-H ternary systems [131], CaHfH 12 exhibited a T c of approximately 360 K at 300 GPa, and CaZrH 12 displayed a T c of approximately 290 K at 200 GPa. Zhao et al studied the pressure-induced high-temperature superconductivity in ternary Y-Zr-H compounds [132]. Through first-principles calculation, they identified stable hydrides such as YZrH 6 , YZrH 8 , YZr 3 H 16 , and YZrH 18 , as well as metastable clathrate hexahydrides.…”

Section: Selecting Suitable Precompression Elements To Obtain Ternary...mentioning

confidence: 99%

Strategies for improving the superconductivity of hydrides under high pressure

Liu,

Wang,

Zhang

et al. 2024

J. Phys.: Condens. Matter

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The successful prediction and confirmation of unprecedentedly high-temperature superconductivity in compressed hydrogen-rich hydrides signify a remarkable advancement in the continuous quest for attaining room-temperature superconductivity. The recent studies have established a broad scope for developing binary and ternary hydrides and illustrated correlation between specific hydrogen motifs and high-Tcs under high pressures. The analysis of the microscopic mechanism of superconductivity in hydrides suggests that the high electronic density of states (DOS) at the Fermi level (EF), the large phonon energy scale of the vibration modes and the resulting enhanced electron-phonon coupling are crucial contributors towards the high-Tc phonon-mediated superconductor. The aim of our efforts is to tackle forthcoming challenges associated with elevating the Tc and reducing the stabilization pressures of hydrogen-based superconductors, and offer insights for the future discoveries of room-temperature superconductors. Our present Review offers an overview and analysis of the latest advancements in predicting and experimentally synthesizing various crystal structures, while also exploring strategies to enhance the superconductivity and reducing their stabilization pressures of hydrogen-rich hydrides.

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Pressure-induced high-temperature superconductivity in ternary Y–Zr–H compounds

Abstract: Compressed hydrogen-rich compounds have received extensive attention as appealing contenders for superconductors. Here, we found several stable hydrides YZrH6, YZrH8, YZr3H16, YZrH18 and a series of metastable clathrate hexahydrides in...

Cited by 13 publications

References 49 publications

Conventional High-Temperature Superconductivity in Metallic, Covalently Bonded, Binary-Guest C–B Clathrates

Conventional High-Temperature Superconductivity in Metallic, Covalently Bonded, Binary-Guest C–B Clathrates

High-temperature superconductivity of ternary Y–Hf–H compounds under high pressure

Strategies for improving the superconductivity of hydrides under high pressure

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