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

摘要：

　　In Mg-Li-Ai alloys,θ-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 θ-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 θ-phase MgAlLi2 was discussed in detail using first principles method.

关键词： Alloy Density functional theory Magnesium Transformation

作者: Caili Zhang Peide Han Zhuxia Zhang Minghui Dong Lili Zhang Xiangyang Gu Yanqing Yang Bingshe Xu

作者单位: Key laboratory of Interface Scienee and Engineering in Advanced Materials, Ministry of Education,Tai College of Mechanical Engineering,Taiyuan University of Technology,Taiyuan 030024, Peoples Republic

会议类型: 国际会议

会议名称: The 6th International Conference of Molecular Simulations and Applied Informatics Technologies(第六届国际分子模拟与信息技术应用学术会议(ICMS&I))

会议地点: 南京

会议语种:英文

页码: 610-616

在线出版日期: 2012-05-13（万方平台首次上网日期，不代表论文的发表时间）