Atomic scale simulations of {112} symmetric incoherent twin boundaries in gold

The crystalline defects may play an important role in the improvement of the properties of materials. This is the case of twin boundaries which improve the mechanical properties Sigma 3{111} coherent twin boundaries (CTBs) and Sigma 3{112} symmetric incoherent twin boundaries (ITBs) are two defects studied in this work. Atomistic simulations with four interatomic potentials commonly used in the literature and density functional theory have been used to characterize in detail these two defects in gold. The results show that the excess volumes introduced by twin boundaries strongly depend on the potential. After the ITB relaxation, a portion of 9R phase is formed. This phase is rotated from the face centred cubic (fcc) phase through an angle alpha which has been determined. The 9R phase formation energy gamma(form) has been quantified through atomic scale simulations. We put forward a model to calculate this formation energy gamma(form) as a function of the intrinsic stacking fault energy gamma(ISF) and the excess volume. This model shows that the interaction energy between ISFs is much larger for the Ackland and Baskes potentials than for the Foiles and Grochola potentials. Furthermore, the elastic deformation epsilon(xx) produced in the system to ensure consistency between the 9R phase and the fcc phase is computed. It allows us to discuss the width of the 9R phase in terms of gamma(form) and elastic energy and not uniquely in terms of gamma(ISF), as previously done in the literature.

Automated summary

The study investigates the role of twin boundaries in enhancing the properties of materials, focusing on Sigma 3{111} coherent twin boundaries (CTBs) and Sigma 3{112} symmetric incoherent twin boundaries (ITBs) in gold. Multiple atomistic simulations and density functional theory are employed to characterize these defects. The results reveal that the excess volumes induced by twin boundaries are highly dependent on the interatomic potentials used. The formation energy and elastic deformation of the resulting 9R phase are also analyzed to provide a comprehensive understanding of the twin boundary effects.