TY - JOUR
KW - paper
AU - M. Amsler
AU - J. Flores-Livas
AU - T.D. Huan
AU - Silvana Botti
AU - M Marques
AU - S. Goedecker
AB - We identify a class of novel low energy phases of the hydrogen storage material LiAlH4 by using the ab initio minima hopping crystal structure prediction method. These phases are, unlike previous predictions and known structures of similar materials, characterized by polymeric networks consisting of Al atoms interlinked with H atoms. The most stable structure is a layered ionic crystal with P21/c symmetry, and it has lower free energy than the previously reported structure over a wide range of temperatures. Furthermore, we carry out x-ray diffraction, phonon, and GW band-structure analysis in order to characterize this phase. Its experimental synthesis would have profound implications for the study of dehydrogenation and rehydrogenation processes and the stability problem of LiAlH4 for hydrogen storage applications.
BT - Phys. Rev. Lett.
DO - 10.1103/PhysRevLett.108.205505
N2 - We identify a class of novel low energy phases of the hydrogen storage material LiAlH4 by using the ab initio minima hopping crystal structure prediction method. These phases are, unlike previous predictions and known structures of similar materials, characterized by polymeric networks consisting of Al atoms interlinked with H atoms. The most stable structure is a layered ionic crystal with P21/c symmetry, and it has lower free energy than the previously reported structure over a wide range of temperatures. Furthermore, we carry out x-ray diffraction, phonon, and GW band-structure analysis in order to characterize this phase. Its experimental synthesis would have profound implications for the study of dehydrogenation and rehydrogenation processes and the stability problem of LiAlH4 for hydrogen storage applications.
PY - 2012
T2 - Phys. Rev. Lett.
TI - Novel Structural Motifs in Low Energy Phases of LiAlH4
UR - http://link.aps.org/doi/10.1103/PhysRevLett.108.205505
VL - 108, 205505
ER -