Local atomic structural investigations of precursory phenomenon of the hydrogen release from LiAlD4

• Local atomic structural changes in LiAlD4 were investigated.
• The Li–D pair distribution started to broaden and shrink above 200–250 K.
• The Al–D pair distribution remained nearly constant below 300 K.

Local atomic structural investigations of LiAlD4, which is composed of Li+ and [AlD4]−, at 40–300 K were studied by total neutron scattering combined with pair distribution function (PDF) analysis for understanding of hydrogen release from LiAlD4. The results showed that the Al–D pair distribution almost unchanged, while the Li–D pair distribution clearly started to broaden and shrink above 200–250 K. The shrinking of the Li–D pair distribution might lead to the local generation of LiD, which was speculated as the precursory phenomenon for the hydrogen release from LiAlD4.