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Anisotropic thermal expansion in molecular solids: Theory and experiment on LiBH4

TitleAnisotropic thermal expansion in molecular solids: Theory and experiment on LiBH4
Publication TypeJournal Article
Year of Publication2014
AuthorsZarkevich, NA, Majzoub, EH, Johnson, DD
JournalPhysical Review B
Date Published04
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberWOS:000335231400003
Keywords1st-principles, calculations, equation-of-state, hydrogen-storage, inelastic neutron-scattering, lattice-dynamics, lithium borohydride, metal-hydrides, nuclear-magnetic-resonance, total-energy, wave basis-set

We propose a reliable and efficient computational method for predicting elastic and thermal expansion properties in crystals, particularly complex anisotropic molecular solids, and we apply it to the room-temperature orthorhombic Pnma phase of LiBH4. Using density-functional theory, we find thermal expansion coefficients at finite temperature, and we confirm them by temperature-dependent, in situ x-ray diffraction measurements. We also consider the effects of volume and pressure, as well as energy barriers for BH4- rotations and collective motions. Our combined study validates the theory and provides a better understanding of the structural behavior of LiBH4.

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Johnson Seed Funding

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Complex Hydrides