Thomas Proffen - Materials Genome: t he future of Materials Science

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Presented by Thomas Proffen on March 2, 2013, as part of the Science Saturday series of lectures sponsored by Oak Ridge National Laboratory at ORAU.

Presented by Thomas Proffen on March 2, 2013, as part of the Science Saturday series of lectures sponsored by Oak Ridge National Laboratory at ORAU.

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  • On the road now we have EV running. To achieve the high travel range and long term use, the reliability and degradation of battery is important for the large format battery. Also, reducing the charge time to minutes will be a critical for its practical use in transportation.How material is behaving in a real work large format battery under fast charge? Will the large size introduce non-uniformity and hinder the performance of the battery?With these questions, by taking the advantage of the deep penetration of neutron and the advanced methodology, we were able to observe the structural evolution of active materials in a real car battery.Here is the setup…And with that we get…

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  • 1. MaterialsGenomeThe future ofMaterialsScienceThomas ProffenDirector Neutron Data Analysis andVisualization DivisionNeutron Sciences DirectorateOak Ridge National Laboratorytproffen@ornl.gov
  • 2. Ice sheet activity – good job!2 Science Saturdays 2013
  • 3. About me My car Forschungsreaktor München • PhD in Crystallography from Ludwig Maximilians Universität in Munich, Germany • Postdoc at the Australian National University in Canberra, Australia • Postdoc at Michigan State University • Instrument scientist at Los Alamos National Laboratory • Diffraction Group Leader at Oak Ridge National Laboratory (SNS and HFIR) • Director Neutron Data Analysis and Visualization at ORNL. NPDF instrument at Lujan Center (LANL) NDAV Division3 Science Saturdays 2013
  • 4. Science is truly international .. Locations of co-author institutions4 Science Saturdays 2013
  • 5. Science is important for our future Clean Energy Environment Materials Human National Welfare Security5 Science Saturdays 2013
  • 6. Materials discovery – the future6 Science Saturdays 2013
  • 7. http://www.whitehouse.gov/mgi7 Science Saturdays 2013
  • 8. www.materialsproject.org8 Science Saturdays 2013
  • 9. Human Genome Project Completed in 2003, the Human Genome Project (HGP) was a 13-year project coordinated by the U.S. Department of Energy and the National Institutes of Health. Project goals were to • Identify all 20,000-25,000 genes in human DNA • Determine the sequences of the 3 billion base pairs that make up human DNA. • Store this information in databases. • Improve tools for data analysis. • Transfer related technologies to the private sector. • Address the ethical, legal, and social issues (ELSI) that may arise from the project. More information: http://www.genome.gov/9 Science Saturdays 2013
  • 10. Oak Ridge National Laboratory High Flux Isotope Reactor: Spallation Neutron Source: Intense steady-state neutron flux World’s most powerful and a high-brightness cold neutron source accelerator-based neutron source Titan – Worlds fastest supercomputer10 Science Saturdays 2013
  • 11. Nobel Prize – Shull & Brockhouse Neutrons show where the atoms are…. …and what the atoms do.11 Science Saturdays 2013
  • 12. What’s happening while a real battery is undergoing charge/discharge? Scale up http://www.maxell.com.sg/industrial/batteries/li-ion/12 Science Saturdays 2013
  • 13. In-situ study of structure evolution of Li-ion battery • Measurement on VULCAN instrument at SNS. • Measurement reveal a new intermediate phase during charge-discharge of the battery. • Time-resolved spatial mapping possible. Cu[311] Cu[220] Cu[200] Cu[111] Constant current discharge OCV Constant voltage charge Constant current charge OCV Voltage (V) Current (A)13 Science Saturdays 2013
  • 14. Elements of Science Theory Data Experiment Simulation14 Science Saturdays 2013
  • 15. Example: Experiment • Neutron scattering data collected on NPDF. • Sample ~10g Nickel powder. • Data are shown as black circles. • ‘Map’ of atom-atom distances in the sample. • How do we get the matching red line ?15 Science Saturdays 2013
  • 16. Example: Theory and Model • Theory allows us to calculate a • Finding a suitable model is often pair distribution function from a the most challenging step. structural model. • In this example we use the • Instrument effects need to be structure of Ni from a database. included.16 Science Saturdays 2013
  • 17. Example: Minimization using least square algorithm • Model has three parameters: scale factor, lattice parameter and atomic displacement parameter. • LS refinement is usually used to determine the values for those parameters given the experimental data. • R is minimized iteratively. • Sensible initial values for Pj are critical. http://en.wikipedia.org/wiki/Least_squares17 Science Saturdays 2013
  • 18. Activity 118 Science Saturdays 2013
  • 19. Activity 1 Be the least squares .. Return here for results and the winner Best Refinement Team 201319 Science Saturdays 2013
  • 20. RMC: Shaking a big box of atoms Initial fit Change a Calculate new fit to data variable to data χ2 with at starting values random If If worse better Reverse Keep change Keep Monte with a certain probability change Carlo algorithm Repeat until an acceptable fit is obtained20 Science Saturdays 2013
  • 21. Nanoparticle builder Page, K., Hood, TC, Proffen, T, Neder, RB, J. Appl. Cryst., 44 (2), 327 - 336 (2011)21 Science Saturdays 2013
  • 22. More details? More science? • Pick up your ORNL review or go to http://www.ornl.gov/ornlreview22 Science Saturdays 2013
  • 23. Activity 223 Science Saturdays 2013