Twinning is an important deformation mode in materials with the hexagonal close-packed (hcp) structures. The shear deformation combined with shuffling of atomic planes can lead to a transition between the Mg hcp structure and a twinned hcp structure. Studying such a transition by means of ab initio methods should bring more insight into the twinning mechanism in magnesium where the planes are the twinning planes. Comparison of ab initio results with those obtained using the semi-empirical embedded atom method is provided. It can help improve the fitted parameters of the embedded atom method.Keywords: Twinning, magnesium, shuffling, shear deformation, ab initio
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