Interactions of point defects with stacking faults in oxygen-free phosphorus-containing copper

The interactions of stacking faults and point defects in oxygen-free phosphorus-containing copper are investigated using ab initio methods. Although monovacancies can act as traps for H impurities or OH groups, the calculations show that two vacancies only weakly bind with each other and this interaction terminates at the third nearest-neighbor distance. An interstitial P tends to form a Cu-P dumbbell-like cluster around the lattice site and can readily combine with a vacancy to become a substitutional impurity. It is also found that the intrinsic stacking-fault energy of copper strongly depends on the temperature as well as on the presences of point defects. The intrinsic stacking-fault energy varies between 20 and 77 mJ/m2 depending on the presence of point defects in the faulted region. These point defects are also found to affect the unstable stacking-fault energy, but they always increase the twinning tendency of copper. Among them, the substitutional P is found to have the strongest effects, decreasing the intrinsic stacking-fault energy and increasing the twinnability.