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The importance of vibrations in modelling complex metal hydrides

Date

Authors

Frankcombe, Terry

Publisher

Elsevier

Abstract

Crystalline materials have zero point energy (ZPE) associated with phonon vibrations. This ZPE not only significantly alters the energetics of reactions involving complex metal hydrides, but also alters the equilibrium structure of these materials as determined by first principles calculations. This paper focuses on the structural effect of ZPE in the potential hydrogen storage material LiBH4.

Keywords

Keywords: Computer simulation; Crystalline materials; Hydrogen storage; Phase equilibria; Phonons; Vibration analysis; First principles calculations; Zero point energy (ZPE); Hydrides Computer simulations; Crystal structure; Phonons

URI

http://hdl.handle.net/1885/56616

Collections

ANU Research Publications

Source

Journal of Alloys and Compounds

Type

Journal article

DOI

10.1016/j.jallcom.2007.01.050

Restricted until

2037-12-31

Downloads

File

Description

01_Frankcombe_The_importance_of_vibrations_2007.pdf (213.49 KB)