-------------------------------------------------------------------- COLLOQUIUM OF THE COMPUTATIONAL MATERIALS SCIENCE CENTER AND THE SCHOOL OF PHYSICS, ASTRONOMY AND COMPUTATIONAL SCIENCES (CSI 898-Sec 001) -------------------------------------------------------------------- The potentials and challenges of atomistic simulations Chandler A. Becker Metallurgy Division, Material Measurement Laboratory National Institute of Standards and Technology, Gaithersburg, MD Atomistic simulation techniques are gaining acceptance and wider use in a variety of areas, including industrial research and development. However, substantial barriers limit the broad use of these methods, both on their own and as part of an Integrated Computational Materials Engineering (ICME) or multi-scale/hierarchical approach. These include the availability of interatomic potentials to model atomic interactions, methods to compare them, and tools to assess their accuracy (including uncertainties). To highlight how calculated properties can depend on the choice of interatomic potential, we will present work with aluminum and nickel to compare molecular simulation results with experiment, first-principles calculations, and each other. We will discuss major issues identified in the annual NIST workshops on "Atomistic Simulations for Industrial Needs" that are designed to facilitate interactions between industrial and academic researchers. We will also address the development of the NIST Interatomic Potentials Repository (http://www.ctcms.nist.gov/potentials) as a resource for fully referenced interatomic potentials and describe how this work fits into other efforts. Monday, September 12, 2011 4:30 pm Room 301, Research I, Fairfax Campus Refreshments will be served at 4:15 PM. ---------------------------------------------------------------------- Find the schedule at http://cmasc.gmu.edu/seminar/schedule.html