Nonplanar core structure of the screw dislocations in tantalum from the improved Peierls–Nabarro theory

Abstract

The extended structure of screw dislocation in Ta has been studied theoretically using the improved Peierls–Nabarro model combined with the first principles calculation. An instructive way to derive the fundamental equation for dislocations with the nonplanar structure is presented. The full -surface of plane in tantalum is evaluated from the first principles. In order to compare the energy of the screw dislocation with different structures, the structure parameter is introduced to describe the core configuration. Each kind of screw dislocation is described by an overall-shape component and a core component. Far from the dislocation centre, the asymptotic behaviour of dislocation is uniquely controlled by the overall-shape component. Near the dislocation centre, the structure detail is described by the core component. The dislocation energy is explicitly plotted as a function of the core parameter for the nonplanar dislocation as well as for the planar dislocation. It is found that in the physical regime of the core parameter, the sixfold nonplanar structure always has the lowest energy. Our result clearly confirms that the sixfold nonplanar structure is the most stable. Furthermore, the pressure effect on the dislocation structure is explored up to 100 GPa. The stability of the sixfold nonplanar structure is not changed by the applied pressure. The equilibrium structure and the related stress field are calculated, and a possible mechanism of the dislocation movement is discussed briefly based on the structure deformation caused by the external stress.