Electronic origin of solute effects on the mobility of screw dislocation in bcc molybdenum

Abstract: In body-centered cubic (bcc) metals such as molybdenum, screw dislocations often exhibit non-Schmid behavior, moving in directions unpredicted by the Schmid law. The mobility of these dislocations is notably influenced by the presence of solute atoms within the alloy matrix. In this study, employing first-principles calculations, we delve into the electronic origins of these influences.Initially, we construct both single atomic column and triple atomic column models to simulate the formation of screw dislocations with solute atoms. Our investigation reveals that tantalum (Ta) and tungsten (W) increase the formation energy of solute-dislocation complexes, in contrast to osmium (Os), iridium (Ir), and platinum (Pt). Subsequently, employing a comprehensive screw dislocation dipole model under shear deformation, we explore the combined effects of solute atoms and deformation on dislocation core movement. Our findings demonstrate that Ta and W, positioned as first nearest neighbors, reduce the stress required to move dislocation cores away from corresponding dislocation dipoles. Conversely, Os, Ir, and Pt exhibit an attractive effect on dislocation cores, lowering the energy barrier for screw dislocation formation and enticing dislocation cores towards these solute atoms.