Interfacial Free Energies via Simulation
Abstract
New methods of simulation based on the λ-integration formalism are described for computing interfacial free energies in solids. The techniques comprise two reversible but nonphysical computational pathways, ``Virtual Shearing'' and ``Simulated Alchemy,'' which can create any stacking fault or antiphase boundary, including a specified degree of chemical disorder. Sample calculations for various solid-solid interfaces in Ni_3Al and for reconstructions on the Au(110) surface are presented using classical potentials.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 1996
- Bibcode:
- 1996APS..MAR.F2702L