Transformation Of The Theta-Phase In Mg-Li-Al Alloys: A Density Functional Theory Study
JOURNAL OF MOLECULAR MODELING(2012)
摘要
In Mg-Li-Al alloys, theta-phase MgAlLi2 is a strengthening and metastable phase which is liable to be transformed to the equilibrium phase AlLi on overaging. While the structural details of the theta-phase MgAlLi2 and the microscopic transformation are still unknown. In this paper, the structure of MgAlLi2 unit cell was determined through X-ray powder diffraction simulation. Microscopic transformation process of theta-phase MgAlLi2 was discussed in detail using first principles method.
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关键词
Alloy,Density functional theory,Magnesium,Transformation
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