Medjaoui, Imène2012-03-202012-03-202010https://dspace.univ-tlemcen.dz/handle/112/154Both alloys CaLi2 and CaMg2, crystallize in the Laves phase C14-type and are used for hydrogen storage. Recently, the compound CaLi2-xMgx was synthesized, and a rate of storage more interesting was suspected that is due to the formation of hydrides more stable in the compound compared to the two parent materials. Hydrogen storage in solid state is a goal pursued for the most modern technological applications, the study of this material, its structure and stability, seems of significant importance. The aim of this study is to examine the structural stability of this alloy. In this work, we are using the FP-LAPW method to study the structural and electronic properties of CaLi2, CaMg2, and their compound CaLi2-xMgx.frLaves phasesIntermetallics,Ab initio methodsWorking Paper