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Density functional theory study of solute cluster growth processes in Mg-Y-Zn LPSO alloys

Itakura, Mitsuhiro  ; Yamaguchi, Masatake   ; Egusa, Daisuke*; Abe, Eiji*

To predict the distributions of interstitial atoms in the solute clusters in LPSO alloys, and to determine the kind of elements present, it is necessary to identify mechanisms by which interstitial atoms are created. In the present work, we use density functional theory calculations to investigate growth processes of solute clusters, in order to determine the precise atomistic structure of its solute clusters. We show that a pair of an interstitial atom and a vacancy are spontaneously created when a certain number of solute atoms are absorbed into the cluster, and that all full-grown clusters should include interstitial atoms. We also demonstrate that interstitial atoms are mostly Mg, while the rest are Y; interstitial Zn atoms are negligible. This knowledge greatly simplifies the atomistic modeling of solute clusters in Mg-Y-Zn alloys.

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