Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system
- Science and Technology on Thermostructural Composite Materials Laboratory, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an, Shaanxi 710072 (China)
- Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, NY 11794-2100 (United States)
- School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004 (China)
- IC2MP UMR 7285, Université de Poitiers - CNRS, Poitiers 86022 (France)
Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH{sub 2} remains the only stable compound in this pressure range. The pressure-induced transformations are predicted as Ibam→P3{sup -}m1→R3{sup -}m→Cmcm→P4/nmm, which occur at 24, 139, 204 and 349 GPa, respectively. P3{sup -}m1 and R3{sup -}m 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. P3{sup -}m1 and R3{sup -}m 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 T{sub c} of 32.1-44.1 K at 250 GPa and λ = 0.65 for P4/nmm with a T{sub c} of 46.1-62.4 K at 400 GPa. The dependence of T{sub c} on pressure indicates that T{sub c} 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.
- OSTI ID:
- 22299618
- Journal Information:
- AIP Advances, Vol. 4, Issue 10; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 2158-3226
- Country of Publication:
- United States
- Language:
- English
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