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

TL;DR

This study combines density functional theory and molecular dynamics to investigate the atomistic mechanisms and energy barriers of cross-slip in magnesium screw dislocations, revealing temperature effects and interactions with particles.

Contribution

It introduces a novel atomistic method for calculating the Peierls energy map and estimates the cross-slip energy barrier using first-principles calculations.

Findings

The Peierls energy barrier is approximately 61.4 meV per Burgers vector.

The activation enthalpy for cross slip is 1.4 to 1.7 eV, aligning with experimental data.

Temperature influences dislocation behavior, reducing shear stress needed for cross slip.

Abstract

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 to be $61.4\pm 2.0$ meV per Burgers vector length. 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 with the embedded-atom-method (EAM) interatomic potential, in which the critical resolved shear stress for the cross slip is evaluated. It is confirmed that the bowed-out dislocation line on the prismatic plane consists of slightly dissociated rectilinear segments with connecting jogs at low temperatures and, as the temperature rises, the curved dislocation line becomes smooth with many segments. The motion of an $<$a$>$ dislocation on the prismatic plane is jerky in the low temperature region, while it is retarded by the formation of the largely dissociated plateau segment above the room temperature. A large reduction of the critical shear stress for the cross slip is obtained when the $<$a$>$ screw dislocation interacts with a hard-sphere particle placed on the basal plane in the low temperature region