Center for Nanophase Materials Sciences

1. ORNL’s SNS Campus CNMS SNS CLO JINS A plan to establish, with the university community, a highly collaborative, multidisciplinary Nanoscale ScienceResearch Center at Oak Ridge National Laboratory Center forNanophase Materials Sciences D. H. Lowndes Oak Ridge National Laboratory presentation at the BESAC Meeting Gaithersburg, MD August 2, 2001

2. Outline • Challenges in Nanoscale Science • The CNMS Concept: Creating Scientific Synergies to Produce a Nonlinear Advance in Knowledge • Governance, Advisory Committee, Staffing • Nanoscience and Neutron Scattering; Synthesis, The Enabler of Science • Science Enabled: Soft Materials, Complex Nanophase Materials Systems, Theory / Modeling / Simulation Developing the CNMS: How Will We Do It? • Schedule for CNMS Building and Equipment • Building a Highly Collaborative Research Center • Preconceptual university community involvement Further Engaging the Scientific Community: CNMS Planning Workshop • Purpose, Participants, Input Sought, Desired Outcomes • How Will CNMS Accelerate the Process of Discovery in Nanoscale Science and Technology? BESAC Feb 27, 2001

3. Triblock coploymer morphologies A Challenging Characteristic of Nanoscale Science THE MOST INTERESTING SCIENCE IS AT THE INTERFACES • Traditional academic disciplines • Physics / chemistry / biology / computational science / engineering • “Soft” and “Hard” Materials Sciences • Different tools • Different expertise • Both needed for new Nanotechnology • Nanometer Length Scale: Midway between • Atomic-scale (masters of understanding) • Sub-micron scale (masters of miniaturization) Current Scientific Infrastructure Is Not Well Suited for Working at the Nanoscale BESAC Feb 27, 2001

4. SNS CNMS JINS Center for Nanophase Materials Sciences A highly collaborative, multidisciplinary research center Co-located with the Spallation Neutron Source (SNS) and the Joint Institute for Neutron Sciences (JINS) on ORNL’s “new campus” BESAC Feb 27, 2001

5. CNMS Integrates Nanoscale Science with Three Synergistic Research Needs • Neutron Science [ SNS + Upgraded HFIR ] • Opportunity to assume world leadership using unique capabilities of neutron scattering to understand nanoscale materials and processes • Challenging nanoscience focus helps grow the U.S.-based neutron science community to levels found elsewhere in the world • Synthesis Science [ Regional Nanofabrication Research Lab ] • Science-driven synthesis: Key role of synthesis as enabler of new generations of advanced materials; evolution of synthesis via TMS • More efficient methods: Search & Discovery; new synthesis pathways • Theory / Modeling / Simulation (TMS) [Nanomaterials Theory Institute] • Stimulate U.S. leadership in using TMS to design new nanomaterials • Investigate new pathways for materials synthesis CNMS will create and exploit the synergies among these to produce a nonlinear advance in nanoscale science, and a nonlinear return on investment BESAC Feb 27, 2001

6. Organization of Research in the CNMS • Three “Scientific Thrusts” • Soft Materials -- Michelle Buchanan • Complex Nanophase Materials Systems -- Ward Plummer • Nanomaterials Theory Institute (Theory / Modeling / Simulation) -- Peter Cummings • 9-12 multidisciplinary “Research Focus Areas” • Anchored by permanent staff + long-term visitors (“core” research staff) • Dominated numerically by graduate students, postdocs, short-term visitors BESAC Feb 27, 2001

7. BESAC Feb 27, 2001

8. Advisory Committee • Experts in 3 Scientific Thrusts (STs) and Nanofabrication Research • Additional expertise in neutron scattering and other areas determined by the Chair (e.g. synthesis) • Chair to be named in FY2002 • Responsibilities [1] Recommend Research Focus Areas and priorities Input: Director, ST Leaders, research community (Workshops, reports) [2] Review Committee for ongoing research / educational activities [3] Can recommend discontinuing a Research Focus Area (or Scientific Thrust) for cause (lack of progress; lower priority than emerging science) • Nine Advisory Committee Members • 6 external, 3 internal • Initially: Appointed by ORNL Assoc. Lab Director (ALD), in consultation with CNMS Director, ST Leaders & Advisory Committee Chair • Steady state: Nominated by collaborating community and Advisory Committee Approved by ALD in consultation with CNMS Director + ST Leaders The Advisory Committee has teeth in order to provide the Center with flexibility to evolve BESAC Feb 27, 2001

9. Access by Visiting Scientists[ Similar to CRC Visiting Scientist Selection Process ] • Proposal Selection Committees • One for each Scientific Thrust (three initially) • Review and prioritize proposals for short-term access • Each Chaired by a member of the Advisory Committee • Members include Scientific Thrust Leader & CNMS Director (ex officio) • Chair selects other internal and external members from the nanoscience community • Input to the Selection Committees: Peer Review (e-mail or mail) • Single Application Process • Internally coordinated with SNS – HFIR User Group (SHUG) • Internally coordinated with other ORNL CRCs or User Facilities TIMELY ACCESS WITH ONLY ONE APPLICATION BESAC Feb 27, 2001

10. CNMS Mode of Operation • Flexible and multidisciplinary • 18 FTE (≥ 27 actual) permanent ORNL-derived research staff • 9-12 Research Focus Areas that evolve and can be changed • Highly collaborative (universities mainly; industry, other NLs) • “Core” res. staff includes 18 FTE (≥ 27 actual) long-term visitors • Up to 36 postdocs from universities, national labs, industry • Hundreds of graduate students and short-term visitors per year 1/2 to 3/4 of FTEs from other institutions • Responsive to scientific community • Advisory Committee guides choice of scientific directions • Major university presence in both staffing and governance • Highly leveraged and coordinated: Infrastructure investments (personnel and equipment) reflect regional and national needs Maximize resources, promote multidisciplinary interactions, enable research of scope and depth beyond current national capabilities BESAC Feb 27, 2001

11. Neutron Scattering: A Unique ToolTo Provide Complementary Information About Nanoscale Self-Organization • Sub-surface probe of nanoscale organization in 3D (bulk) materials • Small cross-section: Highly penetrating, nondestructive probe • Complex sample environments and delicate (biological) materials • Neutron wavelengths enable probing structure on distance scales spanning entire nanoscale regime: Atoms to macromolecules • Neutron scattering is inherently a nanoscale measurement • Neutron energies ( ~ meV ) comparable to elementary excitations • Dynamical information on transitions between wide variety of states • Large cross-section difference for H and D enables H / D labeling studies of complex biological molecules / systems • Time-dependent studies: Synthesis / structure / function BESAC Feb 27, 2001

12. Neutron Scattering: A Unique ToolTo Provide Complementary InformationAbout Nanoscale Self-Organization • Incomparable probe of magnetic structure of matter • Both static and dynamic (fluctuations) • Scattering cross-sections proportional to static and dynamic correlation functions • Directly linked to mathematical description of complex, interacting systems • Indispensable probe of coupled nanoscale collective behaviors NEUTRONS PROVIDE UNIQUE AND COMPLEMENTARY CAPABILITIES FOR NANOSCALE SCIENCE BESAC Feb 27, 2001

13. Significant Problems in Nanoscale ScienceThat Can Be Solved by the CenterUsing New Neutron Capabilities • Direct measurements of the correlation lengths (both static and dynamic) associated with spontaneous electronic phase separation and competing ground states, in highly correlated electronic systems. • Identify molecular-level processes occuring at liquid-solid interfaces, in order to understand how processes differ for macro- and nano-materials. (Depth-resolved measurements, dependence on nanoparticle size / electronic structure.) Which nanomaterials can survive, and why? • Identify the difference between activated and inactivated states of catalysts (how the catalyst is poisoned) using monolayer-sensitivity inelastic neutron scattering. • Direct,in situmeasurement of nanoscale phase separation kinetics (polymer blends, metallic alloys, …). • Identify the components and interactions of multiprotein complexes, to enable harnessing these “Molecular Machines” for functional nanostructures and nanotechnology. BESAC Feb 27, 2001

14. New Nanoscale Science Enabled By NeutronsSimultaneous, Time-Resolved Measurements of Atomic-and Nano-Scale Structure During Synthesis & Processing Extended Q-Range Small Angle Neutron Scattering (SANS) • Multiple length scales – covers four decades in Q • 0.001 - 10 Å-1 ( 0.01 - 100 nm) • High intensity, high resolution • Nanocrystalline Phases: Simultaneous, direct monitoring of domain structure (low-Q) and of lattice structure (high-Q) • Life Science: Direct monitoring of protein-membrane interaction, with protein structural evolution at low-Q & membrane structure at high-Q • Nanotubes / bundles: Simultaneous structure and morphology • Unique sensitivity to light elements (carbon, boron) • Nanomaterials evolution: General observation of kinetics BESAC Feb 27, 2001

15. New Nanoscale Science Enabled By NeutronsUnprecedented Studies of Nanoscale Magnetism in Artificially Structured Films and Reduced Dimensionality Neutron Reflectometry Today • Largely limited to specular reflectivity • Layer-averaged chemical and magnetic depth profile over 0.5 nm – 1 µm • No in-plane structural resolution • Example: D2O on silicon substrate • Specular reflectivity in time-of-flight mode using an area detector • Sample: Vertical surface in figure • Off-specular reflectivity required to obtain information about in-plane chemical or magnetic structure EXPERIMENTAL GEOMETRY • Angle q is exaggerated: Incident beam hits at 0–5 deg, near grazing incidence • Reflected (refracted) beam hits detector above (below) the sample horizon • 2q is the total scattering angle “The scientific case for pursuing studies of magnetism in artificially-structured materials at the SNS is so compelling that an instru- ment dedicated to these studies is unques- tionably essential to SNS’ success.” Instrument Advisory Team, 4/28/2000 Illustration courtesy of Frank Klose, SNS Instrument Systems BESAC Feb 27, 2001

16. New Nanoscale Science Enabled By NeutronsUnprecedented Studies of Nanoscale Magnetism in Artificially Structured Films and Reduced Dimensionality Nanoscale Science Enabled by the Magnetism Reflectometer at SNS • Off-specular reflectivity permits depth-dependent studies of chemical and magnetic in-plane structures • Lateral ordering in magnetic nanostructures • Domains, dots, nanoparticles • Magnetic coupling across interfaces • Magnetic / non-magnetic proximity effect • Spin structures near interfaces • Novel nanoscale magnetic materials • Patterned arrays: Dots, lines • Coupling of magnetism with other collective phenomena in completely artificial multi-layered structures with ~ nm thicknesses • Integrated nanostructures: Self-assembled polymer layers with magnetic materials Illustration courtesy of Frank Klose, SNS Instrument Systems BESAC Feb 27, 2001

17. The Crucial Importance of Synthesis The Nature of Nanoscale Research “It’s about making stuff, putting matter into new situations so you may discover something new. ..… Rules dreamt up without the benefit of physical insight are nearly always wrong. Correct rules must be discovered, not invented.” Robert Laughlin, Nobel Laureate, April, 2001 The Synthesis Focus at CNMS is Highly Synergistic with the Capabilities of Neutrons to Explore Nanoscale Phenomena • Neutrons are inherently nanoscale probes of matter • Unique opportunity to construct special environments for in-beam, time-resolved studies of nanoscale phenomena, and of nanomaterials synthesis and processing • Opportunity for simultaneous measurements at multiple length scales: directly probe the hierarchical organization of materials BESAC Feb 27, 2001

18. Micellar network obtained from a dissolved triblock copolymer Soft Materials: Organic, Hybrid, andInterfacial Nanophases • Challenges to Synthesis and Understanding • Control of self-assembly and nanoscale structure • Understanding how morphology, symmetry, structure, and phase behavior relate to function • New approaches for rational design and fabrication of soft and hybrid materials • Neutron scattering opportunities • SANS for nm-scale shape, location, and evolution • Reflectometry for molecular-scale structure near surfaces and materials interfaces • H/D contrast for component-by-component imaging on all nanometer length scales > Dilute and concentrated systems > “Fillers” to control block copolymer properties > Proteins within complexes (“Machines of Life”) > Selective migration of components to surfaces > Interdiffusion in solutions > Atomic-level details for MD simulations BESAC Feb 27, 2001

19. 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 Cheong, et al. • Highly correlated, complex materials • Lattice, spin, and charge degrees of freedom tightly coupled • Competing ground states New Nanoscale Science Enabled By NeutronsElectronic Phase Separation in Complex Transition Metal Oxides BESAC Feb 27, 2001

20. Complex Nanophase Materials Systems • Challenges to Synthesis and Understanding • Choosing the right path in a bewilder- ing array of complex oxide materials > More efficient experimental search methods Nonequilibrium combinatorial synthesis > More intelligent searching Simulation-driven synthesis • Crystals for neutron scattering > High-quality bulk single crystals > Unique thick-film “superlattice crystals” High-speed pulsed-laser deposition Induce new couplings of collective phenomena • Characterization: Expanded energy, length, and time scales • Neutron scattering opportunities • Elastic and inelastic scattering • Reflectometry: Depth-profiling and in-plane order • High-resolution powder diffraction Epitaxial heterostructure with atomically flat interfaces grown by pulsed laser deposition at ORNL. The 3-unit-cell KNbO3 layers are ferroelectrically ordered only because of coupling through the KTaO3 spacer layers. The entire structure is grown upon a metastable conducting SrRu 0.5Sn 0.5O3 buffer layer oxide that cannot be formed in the bulk. BESAC Feb 27, 2001

21. The Nanofabrication Research Laboratory • Will be operated as a regional research facility within the CNMS, in collaboration with the university community • Will integrate “soft”- and “hard”-materials approaches in the same structures, by conducting research on directed self-assembly for nanofabrication • Will provide access to clean rooms, electron-beam lithography, high-resolution electron microscopy, various scanning probes, and specialized materials-handling facilities • By exploiting the extensive synthesis capabilities of the CNMS, the NRL can develop unique nanofabrication capabilities The NRL will satisfy the strongly felt need of southeastern universities for a very well-equipped regional nanofabri-cation facility to enable nanoscale science investigations BESAC Feb 27, 2001

22. Developing the CNMS: How Will We Do It? BESAC Feb 27, 2001

23. Timeline for CNMS Building Activities BESAC Feb 27, 2001

24. This Plan Is Highly Leveraged andDriven By Input from University Researchers • Infrastructure investments (organization, equipment, personnel) • Reflect directly expressed national and regional university needs • Complement or extend existing ORNL and university capabilities • Ensure full use of other ORNL facilities for nanoscale materials research • Initial input from 19 universities regarding CNMS mode of operation, research needs, and complementary nanoscience activities Clemson, Duke, Florida St., Georgia Tech, Harvard, Kentucky, MIT, Minnesota, NC State, Northwestern, Penn, Princeton, U. Ala.-Birmingham, U. Mass., U. NC, U. Tenn., U. Virginia, Vanderbilt, Virginia Tech • “Straw man” equipment list prepared with input from 15 universities • Materials synthesis & nanofabrication; chemical & physical characterization • Special sample environments for neutron experiments • Computational infrastructure NOW IN DESIGN PHASE • GOAL: Unique nanoscience research and education experience for new generation of graduate students and postdoctoral scholars BESAC Feb 27, 2001

25. Further Engaging the Scientific Community: A CNMS Planning Workshop BESAC Feb 27, 2001

26. CNMS Planning Workshop October 24-26, Garden Plaza Hotel, Oak Ridge PURPOSE • Engage the national and regional scientific community in planning the Center and its research INPUT SOUGHT AND DESIRED OUTCOMES • Identify candidate research areas and equipment needs; user operations and infrastructure needs; identify champions for research focus areas; integration with other ORNL facilities / capabilities • Opening Welcome: Pat Dehmer, Bill Madia, Doug Lowndes • Plenary session: Perspectives on Nanophase Materials Research • University perspectives Tom Russell, Director, MS&E Center, U. Massachusetts–Amherst Z. L. Wang, Director, Ctr. for Nanoscience / Nanotechnology, Georgia Tech • Industry perspective Thomas Theis, Director of Physical Sciences, IBM Watson Research Ctr. BESAC Feb 27, 2001

27. CNMS Planning Workshop (cont’d) BREAKOUT SESSIONS and Discussion Leaders Nanofabrication Research Laboratory Michael Simpson (ORNL), Leonard Feldman (Vanderbilt) + TBD Nanomaterials Theory Institute Peter Cummings (ORNL/UT), John Cooke (ORNL) + TBD Soft Materials: Organic, Hybird, and Interfacial Michelle Buchanan (ORNL), Tom Russell (U. of Mass.), Jimmy Mays (U. of Alabama-Birmingham) Complex Nanophase Materials Systems Ward Plummer (ORNL/UT), Z.L. Wang (Georgia Tech) + TBD Operational Aspects Linda Horton (ORNL), Al Ekkebus (SNS User Prog Mgr) + TBD Recommendations from breakout sessions expected especially to influence selection of collaborative research focus areas BESAC Feb 27, 2001

28. Publicizing the CNMS Planning Workshop: October 24-26, 2001 • Announcement of Collaborative Research Opportunities in Nanoscale Science scheduled for Commerce Business Daily • Plenary speakers invited • Flyer and Web Site prepared: http://www.ms.ornl.gov/nanoworkshop/nanointro.htm • Advertising on Materials Research Society + other materials research web sites • Direct, individual e-mailing scheduled to potential users and collaborators, using mailing lists that include • National divisions and sections of both APS and ACS • SNS - HFIR User Group (SHUG) + other neutron-scattering lists including Neutron Scattering Society of America (NSSA), ANL and NIST • Participants in Georgia Tech Conference on Nanoscience and Nanotechnology + other nanoscience conferences as available • Plenary talk by Doug Lowndes at Second Georgia Tech Conference on Nanoscience and Nanotechnology (Sept. 19-21, 2001) BESAC Feb 27, 2001

29. Neutron Science Theory Modeling Simulation Synthesis How Will the CNMS AccelerateDiscovery in Nanoscale Science? By assembling the resources and creating the synergies needed to produce timely answers to the largest questions in nanoscale science Special environments In situ measurements Time-resolved measurements Extensive synthesis capabilities Simulation-driven design More efficient search & discovery Nonequilibrium combinatorial synthesis Science-driven synthesis More intelligent searching Integrate the uniquely strong capabilities of ORNL and universities Create a nonlinear advance in knowledge of nanoscale materials and phenomena, and Learn the Rules for Nanoscale Self-Organization BESAC Feb 27, 2001

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