Abstract: | 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. |