Transformation of the θ-phase in Mg-Li-Al alloys: a density functional theory study

被引：14
|
作者：
Zhang, Caili [1 ,2 ]
Han, Peide [1 ,2 ]
Zhang, Zhuxia [1 ,2 ]
Dong, Minghui [1 ,2 ]
Zhang, Lili [1 ,2 ]
Gu, Xiangyang [3 ]
Yang, Yanqing [1 ,2 ]
Xu, Bingshe [1 ,2 ]
机构：
[1] Taiyuan Univ Technol, Minist Educ, Key Lab Interface Sci & Engn Adv Mat, Taiyuan 030024, Peoples R China
[2] Taiyuan Univ Technol, Coll Mat Sci & Engn, Taiyuan 030024, Peoples R China
[3] Taiyuan Univ Technol, Coll Mech Engn, Taiyuan 030024, Peoples R China
来源：
JOURNAL OF MOLECULAR MODELING | 2012年 / 18卷 / 03期
基金：
中国国家自然科学基金;
关键词：
Alloy; Density functional theory; Magnesium; Transformation; REFINEMENT; BEHAVIOR;
D O I：
10.1007/s00894-011-1049-9
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
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.
引用
收藏
页码：1123 / 1127
页数：5
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