1. 1 presentation to Basic Energy Sciences Advisory Committee Gaithersburg, Maryland February 27, 2001 Center for Nanophase Materials Sciences J. B. Roberto Associate Laboratory Director Oak Ridge National Laboratory A Proposed Nanoscale Science Research Center at Oak Ridge National Laboratory

2. 2 BESAC Feb 27, 2001 Center for Nanophase Materials Sciences Outline  Purpose and Philosophy  Nanoscience and Neutron Scattering  Scientific Thrusts  Soft materials  Complex nanophase materials systems  Science-driven synthesis and simulation  Operational Aspects

3. 3 BESAC Feb 27, 2001 Center for Nanophase Materials Sciences Purpose  Advance nanoscale materials research through the integration of the unique neutron scattering capabilities of the SNS and the upgraded HFIR with nanomaterials synthesis and theory/modeling/simulation  Provide the research infrastructure to ensure full utilization of SNS and the upgraded HFIR for nanoscale materials research  Advance fundamental understanding of soft materials, complex nanophase materials, and collective phenomena that emerge on the nanoscale  Provide a national and regional resource for nanoscale research in partnership with participating universities A national resource for advancing the understanding of nanoscale phenomena and processes in materials

4. 4 BESAC Feb 27, 2001 Philosophy  Flexible  Minimal permanent staff  10-12 research areas that continually evolve and change  Responsive  Significant university presence in staffing and governance  Advisory Committee to guide equipment acquisition and scientific direction  Highly leveraged and coordinated  Infrastructure investments reflect national and regional needs  Complements and extends existing laboratory and university research A partnership that maximizes resources, encourages interaction, and provides unique facilities in support of cutting-edge nanoscale research Center for Nanophase Materials Sciences

5. 5 BESAC Feb 27, 2001 Nanoscience and Neutron Scattering  Soft materials—including molecular interactions and nanostructures in polymers and folded proteins  Interface science—including nanomagnetism, thin molecular films and membranes, and organic/inorganic interfaces  Nanophase materials—including nanostructured composites, ceramics, alloys, and materials with nanoscale spatial, charge, and magnetic ordering The intense neutron beams at SNS and HFIR will make broad classes of nanoscale phenomena accessible to structural and dynamical study

6. 6 BESAC Feb 27, 2001 Neutron Scattering Upgrades at HFIR  New and upgraded instruments  Cold source intensity comparable to the world’s best  Thermal neutron intensity increased 2-3 times  Vigorous user program serving 500 users annually  Complementary to SNS and other HFIR missions

7. 7 BESAC Feb 27, 2001 Spallation Neutron Source  World’s most advanced accelerator-based pulsed-neutron source  Neutron beams with more than 10 times the intensity of any existing pulsed neutron source  24 instrument stations  Thermal and cold neutron moderators  1000-2000 users per year from universities, industry, and government laboratories  Addresses a decade’s-long need for a new neutron source in the U.S.

8. 8 BESAC Feb 27, 2001 Complex Behavior in Nanophase Materials Richness of Physical Properties  Self-organizing/assembling behavior of polymers, micelles, proteins  ABO 3 perovskite-structure complex metal oxides (CMOs)  High-temperature superconductivity (HTS), ferromagnetism, ferroelectricity, colossal magnetoresistance (CMR), good electrical conductivity  Only a subset of family of complex metal oxides  Discovery: Add a new component to a known material  Well-known approach  unexpected new phenomena  Examples: HTS and CMR (1 + 1 ≠ 2!)  Complex systems are all around us  Constitute most of the tangible universe; are the basis for future technology  Discovery requires exploring frontiers of complexity Developing methods to synthesize and to understand complex materials at the nanoscale has the potential to provide significant societal benefit

9. 9 BESAC Feb 27, 2001 Soft Materials: Organic, Hybrid, and Interfacial Nanophases  Challenges  Control of self-assembly and nanoscale structure  Understanding morphology, symmetry, and phase behavior  Neutron scattering opportunities  SANS for large-scale structures  Reflectometry for molecular-scale interfaces  H/D contrast for atomic level details  Science enabled  Polymers and block copolymers in nanotechnology  Novel nanostructures from block copolymers and biomolecule/nanotube assemblies  Molecular interactions in solutions and at surfaces (nanofluidics) Model of cAMP-dependent protein kinase (Trewhella) Micellar network obtained from a dissolved triblock copolymer

10. 10 BESAC Feb 27, 2001 Nanostructure in Condensed Phases  Understanding 3-dimensional microphase separated states of block copolymers  Dynamics of polymer-polymer diffusion  Time resolved studies of morphological changes Possible morphologies of Triblock Copolymers (F.S. Bates, G.H Fredrickson, Physics Today, 52 (1999) 32)

11. 11 BESAC Feb 27, 2001 Molecular Orientation at Membranes 10 0 0.000.250.500.751.00 Q (Å -1 ) Neutron Reflectivity POSY-II MURR ADAM, NG-1 SURF SNS 10 -2 10 -4 10 -6 10 -8 10 -10 Melittin protein in a hybrid bilayer membrane (NIST) - melittin + melittin  (Z) (10 10 cm -2 ) 020408010012014060 Z(Å) Si substrate CrAu S CH 2 CD 2 D2OD2O Lipid Head Group Melittin -2 0 2 4 6 8

12. 12 BESAC Feb 27, 2001 Complex Nanophase Materials Systems  Challenges  Synthesis: Choosing the right path in a bewildering array of materials  Characterization: Expanded energy, length, and time scales  Neutron scattering opportunities  Elastic and inelastic scattering  High-resolution powder diffraction  Science enabled  Highly-correlated complex materials (stripes)  Reduced dimensionality (materials with no bulk analogs)  Magnetism and spin-dependent transport in magnetic nanostructures  Functional nanophase materials Striped ordering (Tranquada)

13. 13 BESAC Feb 27, 2001 Electronic Phase Separation in Transition Metal Oxides Highly correlated, complex materials Lattice, spin, and charge degrees of freedom tightly coupled Competing ground states Cheong, et al. Clearly, highly correlated electron systems present us with profound new problems that almost certainly will represent deep and formidable challenges well into this new century… …neutron scattering is an absolutely indispensable tool for studying the exotic magnetic and charge ordering exhibited by these materials… --R. J. Birgeneau and M. A. Kastner, Science, 4/2000

14. 14 BESAC Feb 27, 2001 Snapshot of fluctuating quantum stripes--Zaanen Static Paired Stripes --Mori, Chen, Cheong Highly Correlated Systems: Nanoscale Organization of Charge and Spin

15. 15 BESAC Feb 27, 2001 In-Situ Studies of Complex Nanophase Materials Systems  Clathrate systems  Energy resource (natural gas clathrates)  Carbon storage(CO 2 clathrates)  Isotopic tailoring  Fuel cell electrolytes and membranes  Carbon foams  Structure-property correlation  Nanophase composites  Thermal barrier coatings  Buried interfaces  Battery materials Clathrate hydrate structure type I Neutrons characterize temperature and pressure dependence of structures and physical properties

16. 16 BESAC Feb 27, 2001 Neutrons characterize nucleation & growth of secondary phases Secondary phases & microstructure depend on cooling rate Time-Resolved Nanoscale Phenomena Dictate Properties of Complex Materials  Non-equilibrium phase transformation kinetics  needed for modeling properties  guide synthesis and processing  Amorphous-to-crystalline transitions  nano- and micro-crystalline  bulk amorphous alloys  new approaches to nanophase materials  Grain growth kinetics  novel mechanical and physical properties  Porous materials  catalyst systems, surface science  Reaction kinetics  oxidation studies

17. 17 BESAC Feb 27, 2001 Science-Driven Synthesis and Simulation  Simulation and virtual synthesis  Terascale computing  Multiple temporal and spatial scales  Integration of molecular simulation and electronic structure  Unique crystals for neutron scattering studies  Thick film superlattices using high-speed pulsed laser deposition  Nanostructured magnetic and spin systems  Novel complex oxides  Synthesis of complex nanoscale materials  More efficient experimental search methods (combinatorial)  More intelligent searching (simulation-driven synthesis) Embed advanced synthesis in an environment of state-of-the-art modeling/simulation and characterization

18. 18 BESAC Feb 27, 2001 Synthesis and Nanofabrication: An Unmet Need  The Center will incorporate a significant synthesis effort in nanoscale materials related to soft matter, interfaces, and nanophase systems  This will include polymers, macromolecular systems, exotic crystals, complex oxides, and other nanostructured materials and phases  Nanofabrication facilities will provide a national resource for research materials related to the Center’s focus areas  SNS and HFIR will benefit from access to the most interesting research samples

19. 19 BESAC Feb 27, 2001 Synthesis of Complex Nanophase Materials: Single Crystals for Neutron Scattering New Complex Materials = New Nanoscale Phenomena Ferromagnetic CMR oxideP-wave superconductor La 0.7 Sr 0.3 MnO 3 Sr 2 RuO 4

20. 20 BESAC Feb 27, 2001 Theory, Modeling, and Simulation  Theory, modeling, and simulation (TMS) methods applicable to nanoscale systems made possible by  Ever more powerful computers and corresponding advances in software and algorithms  Merging of several computational techniques (e.g., quantum chemical and molecular dynamics) to provide high- fidelity simulations of nanoscale systems based on first principles theory Self-assembly of nano-droplets

21. 21 BESAC Feb 27, 2001 Fluid flow in a nanotube Theory, Modeling, and Simulation (cont.)  TMS is a key enabler for  Narrowing the search for new materials  Reducing the time needed to design and synthesize new materials  Designing and optimizing new nanoscale technologies  ORNL has leading expertise in terascale computing and applications to nanoscale materials design and synthesis modeling

22. 22 BESAC Feb 27, 2001 Operational Aspects  Colocated with the SNS and ORNL’s nanoscale materials programs  Jointly operated with university partners  Substantial support for student and faculty participation  50% of staff from other institutions (faculty, students, industrial and government laboratory researchers)  Includes interdisciplinary Nanomaterials Theory Institute  Includes facilities for synthesis of research materials and clean facilities for nanofabrication  Incorporates specialized equipment for characterization

23. 23 BESAC Feb 27, 2001 Partnerships  ORNL has strong partnerships with The University of Tennessee, Vanderbilt, and the State of Tennessee  Distinguished Scientists Program and Science Alliance  Collaborating and Distinguished Visiting Scientist appointments  Undergrad/grad student researchers and postdoctoral scholars  Joint Institute for Neutron Sciences (state funding)  New UT-Battelle Management and Group of “Core Universities”  Duke, Florida State, Georgia Tech, NC State, Virginia, Virginia Tech  Other collaborators in the nanosciences include Harvard, Minnesota, Massachusetts, Pennsylvania, and Princeton  Form interdisciplinary research teams with university scientists  Offer a unique research experience to a new generation of graduate students and postdoctoral researchers

24. 24 BESAC Feb 27, 2001 Infrastructure  A 100,000-sq. ft. building with laboratories, clean-room facilities, computer and office space  Located next to SNS and visitor housing  Access to ORNL materials characterization facilities and terascale computing center  Equipment list prepared with input from 15 universities  Chemical and physical characterization  Materials synthesis and nanofabrication  Special sample environments for neutron experiments  Computational infrastructure

25. 25 BESAC Feb 27, 2001 Center for Nanophase Materials Sciences at the SNS