Design of high-temperature superconductors at moderate pressures by alloying AlH3 or GaH3

Author:

Liang Xiaowei12ORCID,Wei Xudong1ORCID,Zurek Eva3ORCID,Bergara Aitor456ORCID,Li Peifang7ORCID,Gao Guoying1ORCID,Tian Yongjun1ORCID

Affiliation:

1. Center for High Pressure Science (CHiPS), State Key Laboratory of Metastable Materials Science and Technology, Yanshan University 1 , Qinhuangdao 066004, China

2. School of Materials Science and Engineering, Henan University of Technology 2 , Zhengzhou 450001, China

3. Department of Chemistry, State University of New York at Buffalo 3 , Buffalo, New York 14260-3000, USA

4. Physics Department and EHU Quantum Center, University of the Basque Country, UPV/EHU 4 , 48080 Bilbao, Spain

5. Donostia International Physics Center (DIPC) 5 , 20018 Donostia, Spain

6. Centro de Física de Materiales CFM, Centro Mixto CSIC-UPV/EHU 6 , 20018 Donostia, Spain

7. Extreme Conditions Physics Research Team, College of Physics and Electronic Information, Inner Mongolia Minzu University 7 , Tongliao 028043, China

Abstract

Since the discovery of hydride superconductors, a significant challenge has been to reduce the pressure required for their stabilization. In this context, we propose that alloying could be an effective strategy to achieve this. We focus on a series of alloyed hydrides with the AMH6 composition, which can be made via alloying A15 AH3 (A = Al or Ga) with M (M = a group ⅢB or IVB metal), and study their behavior under pressure. Seven of them are predicted to maintain the A15-type structure, similar to AH3 under pressure, providing a platform for studying the effects of alloying on the stability and superconductivity of AH3. Among these, the A15-type phases of AlZrH6 and AlHfH6 are found to be thermodynamically stable in the pressure ranges of 40–150 and 30–181 GPa, respectively. Furthermore, they remain dynamically stable at even lower pressures, as low as 13 GPa for AlZrH6 and 6 GPa for AlHfH6. These pressures are significantly lower than that required for stabilizing A15 AlH3. Additionally, the introduction of Zr or Hf increases the electronic density of states at the Fermi level compared with AlH3. This enhancement leads to higher critical temperatures (Tc) of 75 and 76 K for AlZrH6 and AlHfH6 at 20 and 10 GPa, respectively. In the case of GaMH6 alloys, where M represents Sc, Ti, Zr, or Hf, these metals reinforce the stability of the A15-type structure and reduce the lowest thermodynamically stable pressure for GaH3 from 160 GPa to 116, 95, 80, and 85 GPa, respectively. Particularly noteworthy are the A15-type GaMH6 alloys, which remain dynamically stable at low pressures of 97, 28, 5, and 6 GPa, simultaneously exhibiting high Tc of 88, 39, 70, and 49 K at 100, 35, 10, and 10 GPa, respectively. Overall, these findings enrich the family of A15-type superconductors and provide insights for the future exploration of high-temperature hydride superconductors that can be stabilized at lower pressures.

Funder

The National Key R&D Program of China

Science and Technology Leading Talents and Innovation Team Building Projects of Inner Mongolia Autonomous Region

The Spanish Ministry of Science and Innovation

Universities and Research of the Basque Government and the University of the Basque Country

National Science Foundation

Natural Science Foundation of Hebei Province

National Natural Science Foundation of China

The Doctoral Fund of Henan University of Technology

Publisher

AIP Publishing

Subject

Electrical and Electronic Engineering,Nuclear Energy and Engineering,Nuclear and High Energy Physics,Atomic and Molecular Physics, and Optics

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