Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system
Source abstract
Abstract
Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH2 remains the only stable compound in this pressure range. The pressure-induced transformations are predicted as Ibam→P3̄m1→R3̄m→Cmcm→P4/nmm, which occur at 24, 139, 204 and 349 GPa, respectively. P3̄m1 and R3̄m structures are layered polytypes based on close packings of H atoms with Be atoms filling all octahedral voids in alternating layers. Cmcm and P4/nmm contain two-dimensional triangular networks with each layer forming a kinked slab in the ab-plane. P3̄m1 and R3̄m are semiconductors while Cmcm and P4/nmm are metallic. We have explored superconductivity of both metal phases, and found large electron-phonon coupling parameters of λ = 0.63 for Cmcm with a Tc of 32.1-44.1 K at 250 GPa and λ = 0.65 for P4/nmm with a Tc of 46.1-62.4 K at 400 GPa. The dependence of Tc on pressure indicates that Tc initially increases to a maximum of 45.1 K for Cmcm at 275 GPa and 97.0 K for P4/nmm at 365 GPa, and then decreases with increasing pressure for both phases.
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Research context
OpenAlex topics: High-pressure geophysics and materials · Hydrogen Storage and Materials · Quantum, superfluid, helium dynamics
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Science and Technology on Thermostructural Composite Materials Laboratory, School of Materials Science and Engineering, Northwestern Polytechnical University 1 , Xi’an, Shaanxi 710072, PR China
Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York 2 Department of Geosciences, , Stony Brook, NY 11794-2100, USA
Moscow Institute of Physics and Technology 3 , Dolgoprudny, Moscow Region 141700, Russia
School of Materials Science and Engineering, Northwestern Polytechnical University 4 , Xi’an, Shaanxi 710072, PR China
School of Materials Science and Engineering, Guilin University of Electronic Technology 5 , Guilin 541004, People’s Republic of China
IC2MP UMR 7285, Université de Poitiers - CNRS 6 , Poitiers 86022, France
Funding
Basic Research Foundation of NWPU · National Science Foundation · Defense Sciences Office, DARPA
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