Article
Predicting Enthalpies of Molecular Substances: Application to LiBH4
Physical Review Letters
(2008)
Abstract
For molecular substances exhibiting harmonic and nonharmonic vibrations, we present a first-principles approach to predict enthalpy differences between phases at finite temperatures, including solid-solid and melting. We apply it to the complex hydride LiBH4. Using ab initio molecular dynamics, we predict a structure for the high-T solid phase of lithium borohydride, and we propose an approximation to account for nonharmonic vibrations. We then predict the enthalpy changes for solid-solid transition, melting, and an H-storage reaction, all in agreement with experiment.
Disciplines
Publication Date
February 1, 2008
Publisher Statement
Copyright 2008 American Physical Society
Citation Information
Nikolai A. Zarkevich and Duane D. Johnson. "Predicting Enthalpies of Molecular Substances: Application to LiBH4" Physical Review Letters Vol. 100 Iss. 4 (2008) Available at: http://works.bepress.com/nikolai_zarkevich/19/