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 carForschungsreaktor Mnchen PhD in Crystallography from Ludwig MaximiliansUniversitt in Munich, Germany Postdoc at the Australian National University inCanberra, Australia Postdoc at Michigan State University Instrument scientist at Los Alamos NationalLaboratory Diffraction Group Leader at Oak Ridge NationalLaboratory (SNS and HFIR) Director Neutron Data Analysis and Visualizationat 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 EnergyEnvironment 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 LaboratoryHigh Flux Isotope Reactor:Spallation Neutron Source: Intense steady-state neutron fluxWorlds 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. Whats 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 phaseduring charge-discharge of the battery. Time-resolved spatial mapping possible.Cu[311] Cu[220]Cu[200] Cu[111]Constantcurrentdischarge OCV Constant voltage chargeConstantcurrentchargeOCVVoltage (V) Current (A)13 Science Saturdays 2013 14. Elements of Science Theory Data ExperimentSimulation14 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 oftenpair 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 1Be the least squares .. Return here for results and the winnerBest Refinement Team201319 Science Saturdays 2013 20. RMC: Shaking a big box of atomsInitial fit Change aCalculate new fit to datavariable to data 2 withat startingvalues randomIfIf worsebetterReverseKeep change KeepMontewith a certainprobability changeCarloalgorithmRepeat until an acceptable fit is obtained20 Science Saturdays 2013 21. Nanoparticle builderPage, 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