Pavlic, Olivia, Ibarra-Hernandez, Wilfredo, Valencia-Jaime, Irais, Singh, Sobhit, Avendaño-Franco, Guillermo, Raabe, Dierk, and Romero, Aldo H.
First principles calculations have been employed to search for energetically stable structures of the Mg-Li binary system over all possible Mg concentrations. Volume, space group, c/a and b/a ratios, vibrational contribution to the heat capacity, and Debye temperature are reported to investigate the effects of Li concentration on the Mg-Li binary system. Structures of high symmetry and those lying on or close to the convex hull are further explored to search for dynamic and elastic stability. Five ground state structures were found at Li 1 Mg 13 , Li 1 Mg 2 , Li 1 Mg 1 , Li 7 Mg 2 , and Li 15 Mg 1 compositions. Elastic constants and elastic properties of the selected low energy structures were calculated and analyzed. We also investigate the effect of the phonon band gap found in Li 1 Mg 1 and Li 1 Mg 2 on lattice thermal conductivity. [ABSTRACT FROM AUTHOR]