MgLiAl合金中相变密度泛函理论的研究.pdfVIP

Transformation of the #-phase in Mg-Li-Al alloys: a density functional theory study Caili Zhang, Peide Han, Zhuxia Zhang, Minghui Dong, Lili Zhang, Xiangyang Gu, Yanqing Yang Bingshe Xu Journal of Molecular Modeling Computational Chemistry - Life Science - Advanced Materials - New Methods ISSN 1610-2940 J Mol Model DOI 10.1007/ s00894-011-1049-9 1 23 Your article is protected by copyright and all rights are held exclusively by Springer- Verlag. This e-offprint is for personal use only and shall not be self-archived in electronic repositories. If you wish to self-archive your work, please use the accepted author’s version for posting to your own website or your institution’s repository. You may further deposit the accepted author’s version on a funder’s repository at a funder’s request, provided it is not made publicly available until 12 months after publication. 1 23 Authors personal copy J Mol Model DOI 10.1007/s00894-011-1049-9 ORIGINAL PAPER Transformation of the θ-phase in Mg-Li-Al alloys: a density functional theory study Caili Zhang Peide Han Zhuxia Zhang Minghui Dong Lili Zhang Xiangyang Gu Yanqing Yang Bingshe Xu Received: 9 November 2010 / Accepted: 18 March 2011 # Springer-Verlag 2011 Abstract In Mg-Li-Al alloys, θ-phase MgAlLi2 is a good formability, good damping ability and high energetic strengthening and metastable phase which is liable to be particle penetration resistance [ 1–3]. The most common transformed to the equilibrium phase AlLi on overaging. and typical Mg-Li based alloys are Mg-Li-Al based alloys While the structural details of the θ-phase MgAlLi2 and the such as LA141, MA18 and MA21 in which the Li content microscopic transformation are still unknown. In this paper, is always larger than 8