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The cross-slip process of a screw $<$a$>$ dislocation from the basal to theprismatic plane in magnesium was studied using the density functional theoryand the molecular dynamics calculations. An atomistic method for calculatingthe total Peierls energy map has been devised to track the transition path of adissociated and/or constricted screw $<$a$>$ dislocation in the cross-slipprocess. The barrier of a screw $<$a$>$ dislocation from the basal to theprismatic plane is estimated by the density functional theory for the firsttime to be $61.4\pm 2.0$ meV per Burgers vector length. The activation enthalpyfor the cross slip is calculated using a line tension model based on thedensity functional theory to be $1.4$ to $1.7$ eV, which is in reasonableagreement with experiments. On the basis of the results, the effect oftemperature on the cross-slip process of the dissociated screw $<$a$>$dislocation on the basal plane is studied in detail using the moleculardynamics method with the embedded-atom-method (EAM) interatomic potential, inwhich the critical resolved shear stress for the cross slip is evaluated. It isconfirmed that the bowed-out dislocation line on the prismatic plane consistsof slightly dissociated rectilinear segments with connecting jogs at lowtemperatures and, as the temperature rises, the curved dislocation line becomessmooth with many segments. The motion of an $<$a$>$ dislocation on theprismatic plane is jerky in the low temperature region, while it is retarded bythe formation of the largely dissociated plateau segment above the roomtemperature. A large reduction of the critical shear stress for the cross slipis obtained when the $<$a$>$ screw dislocation interacts with a hard-sphereparticle placed on the basal plane in the low temperature region

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