Author(s): Kelly M. Nicholson and David S. Sholl
Although the thermodynamics of metal hydrides at low to moderate temperatures has been successfully described with density functional theory (DFT) calculations using 0 K total energies and simple harmonic models, it is unclear if this approach is valid for hydrides that are stable at high temperatur…
[Phys. Rev. B 86, 134113] Published Fri Oct 19, 2012
