First principle study of strain effect on structural and dehydrogenation properties of complex hydride LiBH4
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DOI: 10.1016/j.ijhydene.2017.06.068
Abstract: Using the first-principles calculations based on density functional theory (DFT), the structure, stability, thermodynamic and kinetic properties of complex hydride LiBH4 under different biaxial strains have been investigated. The results show that the free strain… read more here.
Keywords: first principle; complex hydride; hydride libh4; libh4 ... See more keywords