The Metallurgy Division in MML is developing standard evaluation methods for atomic-scale simulations of metallic elements and alloys in order to facilitate their use by industry, and thereby help bridge the gap between inherently quantitative first principles (quantum-mechanical) based methodologies and widely used engineering-level design methods.
Atomistic simulation methods are attractive due to the relatively low cost of computational power, the potential to quickly evaluate candidate materials for further study, and the ability to examine properties which are difficult or impossible to measure experimentally (e.g. surface properties of nanoparticles). However, the wide range in the quality of models for interatomic interaction is a barrier to their wider adoption by industry. Since no standard set of evaluations exists to facilitate direct comparison by users, it can be difficult and time-consuming for an industrial researcher to determine whether an implementation is adequate for the problem under consideration.
In order to make these methods more widely useable, MML is determining which evaluation criteria (such as melting points, diffusion coefficients, thermal expansion coefficients, and mechanical properties) are the highest priority for implementation into a standard. A diverse set of customers is being consulted, including engineers in the automotive and energy production industries, as well as experts at NIST and other government labs. A workshop will be held at NIST in April to specifically address issues related to the standardization of these methods.