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Atomistic study on the cross-slip process of a screw $$<a>$$ dislocation in magnesium

Itakura, Mitsuhiro; Kaburaki, Hideo; Yamaguchi, Masatake  ; Tsuru, Tomohito

The cross-slip process of a screw $$<a>$$ dislocation from the basal to the prismatic plane in magnesium was studied using the density functional theory and the molecular dynamics calculations. An atomistic method for calculating the total Peierls energy map has been devised to track the transition path of a dissociated and/or constricted screw $$<a>$$ dislocation in the cross-slip process. The barrier of a screw $$<a>$$ dislocation from the basal to the prismatic plane is estimated by the density functional theory for the first time. The activation enthalpy for the cross slip is calculated using a line tension model based on the density functional theory to be 1.4 to 1.7 eV, which is in reasonable agreement with experiments. On the basis of the results, the effect of temperature on the cross-slip process of the dissociated screw $$<a>$$ dislocation on the basal plane is studied in detail using the molecular dynamics method.

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Category:Materials Science, Multidisciplinary

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