First Principle and Experimental Study for Site Preferences of Formability Improved Alloying Elements in Mg Crystal

다국어 초록 (Multilingual Abstract)

Some alloying elements (Al, Er, Gd, Li, Mn, Sn, Y, Zn) were proved recently by calculations or experiments to improve theformability of Mg alloys, but ignoring their site preference in Mg crystals during the calculated process. A crystallographicmodel was built via fi rst principle calculations to predict the site preferences of these elements. Regularities between dopingelements and site preferences were summarized. Meanwhile, in the basis of the crystallographic model, a series of formulaswere deduced combining the diff raction law. It predicted that a crystal plane with abnormal XRD peak intensity of the Mgbasedsolid solutions, compared to that of the pure Mg, prefers to possess solute atoms. Thus, three single-phase solid solutionalloys were then prepared through an original In-situ Solution Treatment, and their XRD patterns were compared. Finally,the experiment further described the site preferences of these solute atoms in Mg crystal, verifying the calculation results.

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