Keywords

Mg-Li system, high-throughput method, phase, first-principles predictions, cluster expansions

Abstract

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.

Original Publication Citation

Richard H. Taylor*, Stefano Curtarolo, and Gus L. W. Hart, "Ordered Magnesium-Lithium Alloys: First-Principles Predictions,"Phys. Rev. B 81 24112 (Jan. 21). The original article may be found here: http://prb.aps.org/abstract/PRB/v81/i2/e24112