Modeling and simulation of solid-solid and solid-liquid interfaces

Heterophase interfaces between solids or between solids and liquids play a decisive role in numerous technological
applications, such as corrosion and diffusion barriers, brazing and lubrication. Predicting the structure and
properties of interfaces in solids is paramount for the understanding of the mechanical and thermal properties of
materials. Nonetheless, determining the atomistic structure of interfaces remains one of the most intriguing
problems in material science, presenting challenges to both experimental characterization and theoretical atomic
scale modeling. Molecular dynamics and static energy minimization methods are used to investigate a model
heterophase boundary in metals. It is demonstrated that the equilibrium interface structure may be found by
considering vacancy formation energy profiles on both sides of the interface in combination with simulated
anneals. Investigation of heterophase interfaces between a solid and a liquid presents an even greater challenge to
material science, since it is more difficult to characterize the interface in situ. Molecular dynamics simulations of
interfaces formed by depositing liquid Cu on Ta free surfaces are used to investigate the wetting and spreading on
the atomic scale. It is found that Cu dewets from Ta leaving behind a thermodynamically stable monolayer of Cu.
Finally, specific aspects of multi scale modeling of solid liquid interfaces and wetting behavior from the atomistic to
the macro scales will be presented, in particular in the contexts of reactive wetting and microfluidic applications.