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First-principles study of hydrogen segregation at the MgZn$$_{2}$$ precipitate in Al-Mg-Zn alloys

Tsuru, Tomohito  ; Yamaguchi, Masatake  ; Ebihara, Kenichi  ; Itakura, Mitsuhiro ; Shiihara, Yoshinori*; Matsuda, Kenji*; Toda, Hiroyuki*

Hydrogen embrittlement susceptibility of high strength 7xxx series Al alloys has been recognized as the critical issues in the practical use of Al alloys. Focusing on the interface between MgZn$$_{2}$$ precipitates and an Al matrix, which is considered as one of the important segregation sites in these alloys, we investigated the stable $$eta$$-MgZn$$_{2}$$-Al interface, and the possible hydrogen trap sites in MgZn$$_{2}$$ and at the $$eta$$-MgZn$$_{2}$$-Al interface via first-principles calculation. Most of the interstitial sites inside the MgZn$$_{2}$$ crystal were not possible trap sites because their energy is relatively higher than that of other trap sites. The trap energy of the most favorable site at the $$eta$$-MgZn$$_{2}$$-Al is approximately -0.3 eV/H, which is more stable that of the interstitial site at the grain boundary. The interface between MgZn$$_{2}$$ and Al is likely to be a possible trap site in Al alloys.

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Category:Materials Science, Multidisciplinary

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