Anisotropic thermal expansion in molecular solids: Theory and experiment on LiBH4Physical Review B
Publication VersionPublished Version
AbstractWe 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 Pnmaphase 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.
Copyright OwnerAmerican Physical Society
Citation InformationNikolai A. Zarkevich, E. H. Majzoub and Duane D. Johnson. "Anisotropic thermal expansion in molecular solids: Theory and experiment on LiBH4" Physical Review B Vol. 89 (2014) p. 134308
Available at: http://works.bepress.com/nikolai_zarkevich/11/