Atomistic simulations for engineering: Potentials and challenges
Chandler A. Becker
Atomistic simulations, both electronic structure and non-quantum-mechanical methods such as molecular dynamics, are gaining in popularity and utility to treat a wide range of nanoscale phenomena and materials. These areas include catalysis, precipitation, solidification, etc., with application in a wide range of industrially-relevant domains. They have great promise, both on their own and as a piece of an Integrated Computational Materials Engineering (ICME) approach because they can be used to calculate properties (with uncertainties) as input or to guide continuum-level models. However, there are a number of issues to be addressed for atomistic simulation to be more widely used in an engineering context. We will discuss these in the context of the NIST project on atomistic simulations and interatomic potentials, particularly the issues raised in the annual workshops to identify and address issues related to industrial use of atomistic simulations.
Tools, Models, Databases, and Simulation Tools Developed and Needed to realize the Vision of ICME