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Kink deformation mechanisms in hcp metallic crystals based on DFT calculations

Ito, Yuto*; Egusa, Daisuke*; Yamaguchi, Masatake   ; Abe, Eiji*

Among hcp metals, Zn and Cd, which have high c/a ratios, exhibit kink deformation characterized by crystal rotation under conditions of suppressed basal slip under in-basal compression. Kink deformation has recently attracted attention because it compensates for the plastic deformation of the hcp structure, which has a limited independent slip system, and also contributes to high strength in some Mg alloys. In this study, we evaluated the structural stability of hcp metals under uniaxial compression conditions where basal slip is suppressed, using first-principles calculations of the Phonon dispersion relation and generalized stacking fault energy (GSFE) to understand the kink deformation mechanism.

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