Ordered magnesium-lithium alloys: First-principles predictions

被引：36

作者：

Taylor, Richard H. ^{[1
]}

Curtarolo, Stefano ^{[2
,3
,4
]}

Hart, Gus L. W. ^{[1
]}

机构：

[1] Brigham Young Univ, Dept Phys & Astron, Provo, UT 84602 USA

[2] Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA

[3] Duke Univ, Dept Phys, Durham, NC 27708 USA

[4] Weizmann Inst Sci, Dept Mat & Interfaces, IL-76100 Rehovot, Israel

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 02期

关键词：

AUGMENTED-WAVE METHOD; AB-INITIO METHODS; LI-MG SYSTEM; EQUILIBRIUM DIAGRAM; METALS;

D O I：

10.1103/PhysRevB.81.024112

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：8

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