Ordered magnesium-lithium alloys: First-principles predictions
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Magnesium-lithium (Mg-Li) alloys are among the lightest structural materials. Although considerable work has been done on the Mg-Li system, little is known regarding potential ordered phases. A first and rapid analysis of the system with the high-throughput method reveals an unexpected wealth of potentially stable low-temperature phases. Subsequent cluster expansions constructed for bcc and hcp superstructures extend the analysis and verify our high-throughput results. Of particular interest are those structures with greater than 13 at.% lithium, as they exhibit either partial or complete formation as a cubic structure. Order-disorder transition temperatures are predicted by Monte Carlo simulations to be in the range 200-500 K. © 2010 The American Physical Society.