Configurational thermodynamics of a 1/2〈111〉 screw dislocation core in Mo–W solid solutions using cluster expansion

摘要: In this work, we have developed a methodology to obtain an ab initio cluster expansion of system containing dislocation and studied the effect configurational disorder on 1/2〈111〉 screw core structure in disordered Mo1−xWx alloys. Dislocation cores control selection glide planes, cross slip, nucleation. Configurational disorders alloys can impact affect mobility. For our calculations, used quadrupolar periodic array dipoles obtained relaxed structures energies using density functional theory. We as function composition interaction solutes with position respect core. With these energies, performed mean-field calculations assess segregation toward Finally, calculated 1848 alloy configurations different compositions, first principle energetics solid solutions dislocations.