The core structures and mobility of⟨ c⟩ dislocations in magnesium were predicted using
both density functional theory and molecular dynamics simulations. The pure edge and …

Dual-phase nanostructured amorphous/crystalline (A/C) model is an effective method to
improve the mechanical properties of Mg alloys. However, the interaction behavior between …

Phase transformation from hexagonal close-packed (HCP) to face-centered cubic (FCC)
does not occur in plastic deformation of pure magnesium. In this work, a reversible HCP→ …

Dislocations are linear defects in crystals and their motion controls crystals' mechanical
behavior. The dissipative nature of dislocation propagation is generally accepted although …

Herein, molecular dynamics simulations were performed to investigate the structure and slip
behavior of⟨ c+ a⟩ edge dislocations on the pyramidal-I (Pyr-I) plane in magnesium (Mg) …

Dislocation and grain boundary properties of Mg and its alloys were assessed by atomistic
simulations using various semi-empirical potentials. The results were compared with …

In this work, molecular dynamics simulation is performed to investigate the effect of Al
element on the crack propagation along the {10 1‾ 1} twin boundary in Ti alloys with different …

The migration mechanism of {10 1¯ 2} twin boundaries (TBs) in pure Ti and Ti-Al solid
solution alloys, and the effect of the Al addition for pure Ti and Al concentration for Ti-Al solid …

Cross-slip is a thermally activated process by which a screw dislocation changes its slip
plane. Understanding and modelling the activation barrier of the cross-slip process as a free …

Molecular dynamics simulations are performed to investigate the onset of plasticity in
zirconium, in conditions associated with the formation of hydrides. These simulations show …