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Article
Anisotropic thermal expansion in molecular solids: Theory and experiment on LiBH4
Physical Review B
  • Nikolai A. Zarkevich, Ames Laboratory
  • E. H. Majzoub, University of Missouri–St. Louis
  • Duane D. Johnson, Iowa State University
Document Type
Article
Publication Version
Published Version
Publication Date
4-21-2014
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
Citation Information
Nikolai 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/