Predicting Enthalpies of Molecular Substances: Application to LiBH4Physical Review Letters (2008)
AbstractFor 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.
Publication DateFebruary 1, 2008
Citation InformationNikolai 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/