N. A. Zarkevich, D. D. Johnson
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,...
PRL 100, 040602 (2008).
DOI: 10.1103/PhysRevLett.100.040602
PACS numbers: 05.70.-a, 63.10.+a,...