Document Type

Article

Publication Version

Published Version

Publication Date

4-21-2014

Journal or Book Title

Physical Review B

Volume

89

First Page

134308

DOI

10.1103/PhysRevB.89.134308

Abstract

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 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.

Comments

This article is from Physical Review B 89 (2014): 134308, doi:10.1103/PhysRevB.89.134308. Posted with permission.

Copyright Owner

American Physical Society

Language

en

File Format

application/pdf

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