查看文章

Variations of energy, stress, and magnetic moment of fcc Ni as a response to shear deformation and the associated ideal shear strength (τ IS), intrinsic (γ SF) and unstable (γ US) stacking fault energies have been studied in terms of first-principles calculations under both the alias and affine shear regimes within the {111} slip plane along the and directions. It is found that (i) the intrinsic stacking fault energy γ SF is nearly independent of the shear deformation regimes used, albeit a slightly smaller value is predicted by pure shear (with relaxation) compared to the one from simple shear (without relaxation);(ii) the minimum ideal shear strength τ IS is obtained by pure alias shear of ; and (iii) the dissociation of the dislocation into two partial Shockley dislocations () is observed under pure alias shear of . Based on the quasiharmonic approach from first-principles phonon …