Atomic Structure of Interfaces: Link of Atomistic Calculations with High Resolution Electron Microscopy

Extract

Since interfaces and grain boundaries affect critically many properties of materials, their atomic structure has been investigated very extensively using computer modeling. Most of these calculations have been made using semi-empirical central-force descriptions of atomic interactions, recently primarily the embedded-atom type many-body potentials. Owing to the approximate nature of such schemes, a connection with experimental observations that can validate the calculations is essential. The high resolution electron microscopy (HREM) is such experimental technique and it has, indeed, been frequently combined with calculations of interfacial structure and chemistry. In fact such a link is not only important for verification of the results of computer modeling but also crucial for meaningful interpretation of HREM observations. Hence, coupling the atomistic modeling with HREM is a synergistic procedure. It not only leads to better understanding of interfacial structures but may contribute significantly to the validation and assessment of limits of the schemes used for the description of atomic interactions.