Thomas Proffen
Director Neutron Data Analysis and Visualization
Oak Ridge National Lab

Materials by Design - How Neutrons Can Help

Location: EB1 Room 1011

Friday, August 22nd 2014 - 11:00 am

Neutron scattering enables simultaneous measurement of structural and dynamic properties of materials from the atomic scale (0.1 nm, 0.1ps) to the meso scale (1um, 1us). These ranges are remarkable complementary to current capabilities of computational modeling and the simplicity of the scattering cross section allows the prediction of neutron scattering data straight forwardly from atomic trajectories in a computer model. The Center for Accelerating Materials Modeling (CAMM) has the goal of accelerating the rate of scientific discovery by integrating modeling into all aspects of the experimental chain, enabling refinement of model parameters such as force fields and allowing researchers to compare model and experimental results in near real time.

We have developed a refinement loop using classical molecular dynamics (MD) as modeling technique in combination with quasielastic neutron scattering data from the BASIS instrument, demonstrating the successful refinement of MD force field parameters for LiCl. The developed tools have been successfully used in several projects initiated by SNS users. We have also recently demonstrated the feasibility of live simulations performed concurrently with a neutron scattering experiment. In this seminar I will give an overview of our recent work as part of CAMM.

North Carolina State University