Atomistic Simulations of Interfaces: Does the Emperor have any Clothes?
Stephen M. Foiles
Computational Materials Science and Engineering Department
Sandia National Laboratories
Albuquerque, NM 87111

In order to be predictive, simulations must address some common shortcomings. First, we do not have robust techniques to determine the atomic structure of general interfaces and without structure we cannot reliably predict properties. Second, interfaces are dynamic entities, but many studies focus on static properties. Third, impurities and alloy additions are always important for real materials, but especially so at interfaces. Impurities can strongly segregate to interfaces changing both structure and properties. Finally, interatomic interactions for the diverse species at interfaces are often either inadequately transferable or too computationally intensive. Examples of these problems will be presented.