Characteristics of atomic elastic stiffness at GSF energy surface, edge and screw dislocation cores in fcc, bcc and hcp metals

Basic characteristics of 6 × 6 matrix of atomic elastic stiffness (AES), Bija=Δσia/Δεj, or the deformation resistance at each atom point, are discussed first in static analyses of generalized stacking fault (GSF) energy surface for 8 fcc, 4 bcc and 4 hcp metals with Zhou’s EAM potential. For hcp metals, the stress–strain peak along the GSF path exactly coincides with the point where the AES loses the resistance showing negative 1st eigenvalue ηa(1), or the solution of BijaΔεj=ηaΔεi=Δσia; however, all fcc and 2 bcc (Mo and W) never have negative ηa(1) along the GSF path. Fe and Ta transiently show ηa(1) < 0 while they also have positive ηa(1) at the GSF energy peak. Then we performed MD simulations of edge and screw dislocation dipoles in a periodic slab cell of typical elements of fcc, bcc and hcp; and discussed the eigenvalue and the corresponding eigenvector {Δεxx, Δεyy, Δεzz, Δγyz, Δγzx, Δγxy} of the dislocation cores. As expected from the results of the GSF analyses, dislocation cores in fcc Ni have no ηa(1) < 0 atoms, even in their glide process under external shear loading. Bcc Fe and hcp Co definitely have ηa(1) < 0 atoms in the dislocation cores and their migration direction can be visualized by the maximum shear direction of the strain tensor of the corresponding eigenvector.