Abstract
The computation of a solid-solid interfacial free energy requires the calculation of the work required to form the interface from the perfect crystal along any reversible pathway. The practical difficulty lies in finding a computational path connecting the perfect crystal to the defective crystal that is reversible. We present a method for calculating the interfacial free energy of any solid-solid interface defined geometrically by a slip on a specified crystallographic surface, for example, a stacking fault or an antiphase boundary. A non-physical pathway is defined using a `virtual slip' of the system in which atoms can exist in two places at once. This avoids any `hard collisions' between atoms, and assures that the pathway is reversible. This connects the perfect and defective crystals directly, as described by a given interatomic potential, without recourse to any harmonic approximations.
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