Core energies of dislocations in bcc metals
Accurate methods and an efficient workflow for computing and documenting dislocation core energies are developed and applied to 1 2 ( 111 ) and ( 100 ) dislocations in five body-centered cubic (bcc) metals W, Ta, V, Mo, and α -Fe represented by 13 model interatomic potentials. For each dislocation type, dislocation core energies are extracted for a large number of dislocation characters thoroughly sampling the entire 2-space of crystallographic line orientations of the bcc lattice. Of particular interest, core energies of the 1 2 ( 111 ) { 110 } dislocations are found to be distinctly asymmetric with respect to the sign of the character angle, whereas core energies of ( 100 ) { 110 } junction dislocations exhibit marked cusps for line orientations vicinal to the closed-packed ( 111 ) directions. Overall, our findings furnish substantial insights for developing accurate models of dislocation core energies employed in mesoscale dislocation dynamics simulations of crystal plasticity.