Total scattering, from neutron and X-ray diffraction, has become a commonly used technique to study the structure of amorphous, disordered and nano-sized materials. This experimental method provides both Bragg and diffuse scattering components, revealing information about the local atomic to long-range structure of materials. In recent years, the use of total energy calculations (such as ab initio and force-field based methods) in conjunction with these experimental tools has emerged as a powerful means to reveal the atomistic nature of increasingly complex materials. These methods are uniquely capable of replicating total scattering data (in reciprocal and real-space) whilst remaining energetically feasible. The Center for Nonlinear Studies at Los Alamos National Laboratory is organizing a workshop exploring the synergy between total scattering and various forms of total energy calculations used to simulate complex materials.
The goal of the workshop will be to provide attendees with an opportunity to discuss current limitations in methods for modeling total scattering data and potential directions forward.
Topics:
- Current trends in total scattering modeling and simulation techniques
- Ab initio and force-field based simulations of complex materials
- Examples of combining experiment and theory (including dynamics)
- Software development
Science Thrust Areas:
- Complex and nanostructured materials (e.g. ferroelectrics, finite systems, and frustrated materials)
- Amorphous materials (e.g. biomineralization and low CO2 cements)
- Local disorder in energy materials (e.g. thermoelectrics, batteries, and gas storage materials)
- Materials in extremes (e.g. impact of radiation, pressure and shock on local structure)
Tutorial:
There will be a tutorial "Introduction to Pair Distribution Function Analysis" on the afternoon of October 17th for those with a limited understanding of PDF analysis.
Tour:
On October 16th, there will be a tour of the Lujan Neutron Scattering Center LANSCE. US and non-US citizens are invited. Register online for more information.
Local Organizing Committee:
Claire White, LANL
Katharine Page, LANL
Neil Henson, LANL
External Organizers:
Mark Johnson, ILL, France
Thomas Proffen, ORNL
For more information concerning the conference, contact:
Claire White
whitece@lanl.gov