Abstract:In this paper, the energetically stable and metastable crystal structures of Mg-Li binary system are searched throughout all possible Mgconcentrations by using the first-principlescalculations based on density functional theory (DFT). Three stable structures are found at compositions LiMg, LiMg2 and Li2Mg3. One metastable structure is found at composition LiMg3. The formation energy, phonon spectrum, and elastic constants are calculated to evaluate the energy, dynamic and elastic stabilities, respectively. At … Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.