https://doi.org/10.1140/epjb/s10051-024-00648-w
Regular Article - Solid State and Materials
Electronic and elastic properties cubic of LiBH4 and Li(BH)3 as host materials for hydrogen storage
1
Department of Metallurgy and Material Engineering, Kirsehir Ahi Evran University, Kırşehir, Turkey
2
Department of Environmental Protection Technologies, Izmir Democracy University, Izmir, Turkey
3
Department of Machine and Metal Technologies, Kirsehir Ahi Evran University, Kırşehir, Turkey
4
Institute of Science, Kirsehir Ahi Evran University, Kırşehir, Turkey
Received:
19
August
2023
Accepted:
9
January
2024
Published online:
20
January
2024
Due to growing interest to explore and predict potential hydrogen storage materials by adopting theoretical and greatly functional software, research on lightweight materials has taken great attention. From this perspective, this study focuses on investigating electronic, elastic, and anisotropic properties of cubic LiBH4 and Li(BH)3 using first principles calculations for the first time. A comprehensive investigation has been carried out to reveal materials’ electronic, elastic, hardness, and anisotropic behaviour. The calculations exhibit that both LiBH4 and Li(BH)3 has negative formation energies as − 0.268 eV/atom and − 0.187 eV/atom, respectively which indicate synthesisability and thermodynamic stability. Elastic constants of materials are used to predict mechanical stabilities based on the well-known Born stability criteria. It is seen that both materials are mechanically stable. The electronic band structures indicate band gaps between valence and conduction band as 6 eV for LiBH4 and 4.58 eV for Li(BH)3, showing non-metallic nature of both materials. The negative Cauchy pressures and the B/G ratio less than 1.75 indicate brittleness of both materials. The anisotropy factors of both materials display that these materials are anisotropic due to a deviation from unity. The hydrogen desorption temperature is also estimated as 
198.2 K for LiBH4 and 138.6 K for Li(BH)3.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
