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.
Published Version (Please cite this version)10.1103/PhysRevB.81.024112
Publication InfoTaylor, RH; Curtarolo, S; & Hart, GLW (2010). Ordered magnesium-lithium alloys: First-principles predictions. Physical Review B - Condensed Matter and Materials Physics, 81(2). pp. 24112. 10.1103/PhysRevB.81.024112. Retrieved from https://hdl.handle.net/10161/3361.
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Professor in the Department of Mechanical Engineering and Materials Science
RESEARCH FIELDS Nanoscale Science of Energy Computational materials science Nanotube growth characterization Alloy theory Superlubricity on quasicrystals Superconductivity in Metal borides Genetic Approaches to QM Predictions of Materials Structures Materials for Nuclear Detection The research is multidisciplinary and makes use of state of the art techniques from fields like materials science, chemis