Ordered magnesium-lithium alloys: First-principles predictions | Zendy

Richard H. Taylor | Zendy; Stefano Curtarolo | Zendy; Gus L. W. Hart | Zendy

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Ordered magnesium-lithium alloys: First-principles predictions

Author(s) -

Richard H. Taylor,

Stefano Curtarolo,

Gus L. W. Hart

Publication year - 2010

Publication title -

physical review b

Language(s) - English

Resource type - Journals

eISSN - 1538-4489

pISSN - 1098-0121

DOI - 10.1103/physrevb.81.024112

Subject(s) - lithium (medication) , cluster expansion , cluster (spacecraft) , materials science , monte carlo method , magnesium , work (physics) , order (exchange) , reverse monte carlo , statistical physics , thermodynamics , condensed matter physics , crystallography , crystal structure , physics , chemistry , computer science , metallurgy , statistics , mathematics , medicine , endocrinology , neutron diffraction , finance , economics , programming language

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

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