Presentation Information
[17a-PA2-12]Investigation of LiH model for calculation of ionic conductivity in Hydrides
〇Kosei Onishi1, Nozomi Wada1, Hiroyuki Oguchi1 (1.Shibaura Univ.)
Keywords:
hydrides,thin films
Hydrides can show unique properties such as high-temperature superconductivity and hydride-ion conduction. We aim to control these properties by materials design using epitaxial thin films. However, only a few epitaxial thin films have been reported for light-element hydrides such as LiH and perovskite hydrides such as SrLiH3, and experimental information on the effects of thin-film formation and strain is still limited. In addition, hydrides easily react with moisture in air, which makes many measurements difficult. Therefore, theoretical calculations are useful to understand their properties. In this study, we use LiH as a model and calculate the Li-ion conductivity by molecular dynamics (MD) simulations. We compare the results with previously reported experimental values to validate the simulation method for ionic transport in hydrides.