Functional properties of many technologically important materials are determined by atomic arrangements on the scale ranging from sub-nanometer to several nanometers. Despite availability of experimental techniques that can probe various aspects of local atomic order, elucidating a three-dimensional model that provides a consistent description of atomic arrangements over multiple length scales remains a challenge. The Reverse Monte Carlo (RMC) method has emerged as a promising tool for solving such an inverse problem, enabling simultaneous determination of the local, nanoscale, and macroscopic structures with a single internally consistent model. The RMCProfile computer software enables simultaneous fitting of experimental data from multiple sources, including neutron/X-ray total scattering, neutron Bragg profile, X-ray absorption fine structure, and diffuse-scattering patterns in single-crystal electron/X-ray/neutron diffraction.
This workshop is aimed at introducing neutron total scattering users to the Reverse Monte Carlo refinement method, demonstrating their use in understanding complex functional materials, and reviewing recent developments and future directions in the technique. Half of the workshop will be focused on providing hands-on training with RMCProfile software, with the balance focused on providing a technical foundation and highlighting exemplary work in the community. The final day of the workshop will interface participants with a panel of experts focused on defining challenges and future directions.
Organizers
Igor Levin (National Institute of Standards and Technology)
Katharine Page (Oak Ridge National Laboratory)
Matt Tucker (Rutherford Appleton Laboratory)
Additional Confirmed Speakers
Martin Dove (Queen Mary, University of London)
Andrew Goodwin (Oxford University)
James Neilson (Colorado State University)
Daniel Shoemaker (University of Illinois, Urbana Champaign)
Additional speakers (TBD)
Topics covered
Introduction to RMC Methods
Modern Total Scattering Instruments and Data
Hands-on Data Analysis with RMCProfile
Theoretical and Mathematical Perspectives
Combining Datasets, Treating Error, and Testing Models
Magnetic Structures, Frustrated Materials, Framework Structures, Energy Storage Materials, and more
Participant Contributions
