ATOMISTIC SIMULATIONS FOR ENGINEERING: POTENTIALS AND CHALLENGES
CA Becker, MODELS, DATABASES, AND SIMULATION TOOLS NEEDED FOR THE REALIZATION OF INTEGRATED COMPUTATIONAL MATERIALS ENGINEERING, 91-99 (2011).
Atomistic simulations, both electronic structure calculations and empirical methods such as molecular dynamics, are gaining in popularity and utility to treat a wide range of nanoscale phenomena and materials. The methods have great promise, both on their own and as pieces of an Integrated Computational Materials Engineering (ICME) approach because they can be used to calculate properties (with uncertainties) as input to continuum-level models or as qualitative guides. However, there are a number of issues to be addressed for atomistic simulation to be more widely used in engineering applications. Some are technical, while others are cultural. We will discuss these in the context of the NIST project on atomistic simulations, particularly the issues raised in the annual workshops related to industrial use of atomistic simulations and the NIST Interatomic Potentials Repository (http://wvvw.ctcms.nist.gov/potentials) that provides a distribution mechanism for fully referenced interatomic potentials for numerous materials in various formats.
Return to Publications page