Atomistic simulations are increasingly being used as a tool to understand and predict properties of materials in systems, such as nanomaterials, where direct measurement is time-consuming or extremely difficult. The success of atomistic simulations depends critically on the fidelity of a specific model of interatomic interactions to the area of application. Interatomic potentials in metallic systems are typically derived and optimized against a relatively small number of validating experiments and first-principles calculations, and they necessarily work best for specific materials and phases. Thus, these potentials may accurately model one system and range of parameter space but be inappropriate for another. It is therefore essential that engineers and researchers know which interatomic potentials are available and how well they reproduce material properties of interest.
To build and disseminate a repository of interatomic potentials, evaluations, and reference data, we began by soliciting feedback from researchers in industry, government, and academia to ascertain which properties are most relevant for industrial design processes. Such properties include, but are not limited to, molar volumes, phase stability, microstructural information, thermodynamics of interfaces and surfaces, diffusion, and melting temperatures. Additionally, it is important to know how these quantities change with decreasing size, especially as nanoscale materials become increasingly important. This feedback has been incorporated throughout the project, and is reflected in the activities described below.