EDIP97

EDIP97 refers to the Empirical Data-driven Intermolecular Potential (97), a specific functional form developed for molecular simulations. It was designed to provide a more accurate representation of interatomic interactions compared to simpler, more classical force fields, particularly for systems involving metal and oxide materials. The "97" in its name indicates the year of its publication.

The EDIP97 potential is a reactive force field, meaning it can account for the breaking and formation of chemical bonds during a simulation. This is crucial for modeling processes such as fracture, diffusion, and phase transformations where atomic connectivity changes. It achieves this reactivity through a bond-order-dependent energy formulation. The functional form is empirical, meaning its parameters are fitted to experimental data or results from more accurate quantum mechanical calculations.

Key features of EDIP97 include its ability to describe covalent bonding in a flexible manner and its application in simulating materials like silicon, germanium, and their oxides. It has been used in various studies to understand the mechanical properties of these materials at the atomic scale, including the behavior of cracks and dislocations. While powerful, like all empirical potentials, its accuracy is limited to the range of conditions and materials for which it was parameterized.