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Scientific Strategic Planning Physical & Chemical Sciences

Scientific Strategic Planning Physical & Chemical Sciences. Ron Pindak Head, Physical & Chemical Sciences Division. Outline. Cover 3 scientific strategic planning workshops: Materials Science & Engineering Workshop (5 distinct break-out sessions) Chemical & Energy Sciences Workshop

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Scientific Strategic Planning Physical & Chemical Sciences

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  1. Scientific Strategic Planning Physical & Chemical Sciences Ron Pindak Head, Physical & Chemical Sciences Division

  2. Outline • Cover 3 scientific strategic planning workshops: • Materials Science & Engineering Workshop (5 distinct break-out sessions) • Chemical & Energy Sciences Workshop • Hard Condensed Matter Physics Workshop • For the workshop associated with each scientific community describe: • Suite of NSLS-II beamlines that were identified at the workshop as essential to accomplish the research goals of the community. • Workshop recommendations for technique development & community planning that is needed to achieve the full potential of the proposed NSLS-II beamlines.

  3. Joint Workshop for: the NSLS-II Powder Diffraction Project Beamline and Materials Science & Engineering Strategic Planning – January 17-18, 2008 95 Participants • Materials Diffraction and Powder Beamline at NSLS-II - JB Parise, Stony Brook • Materials at High Pressure - L Ehm, Stony Brook/BNL • Scattering for Engineering Applications - M Croft, Rutgers University • Metrology and Radiometry - J. Keister, BNL • Surface and Interface Science - R Headrick, University of Vermont

  4. Breakout I: - Materials Diffraction Suite (MaDiS) for NSLS-II The heart of MaDis is the Powder Instrument Next Generation (PING) Project Beamline.PING is comprised of 3 endstations on a DW100 wiggler beamline, is targeted for E > 35 keV, emphasizes in operando studies, is optimized for selectable high time/angular resolution environmental cells from day 1, and utilizes “BNL proprietary” components (Zhong mono, Siddons detector/Laue analyzer, developments in germanium area detector technology) Unique in the US and worldwide inventory for bulk powder diffraction

  5. 3-pole Wiggler Single crystal diffraction Single crystal Hutch #1 PING#1 PING#2 PING#3 Materials Diffraction Suite (MaDiS) DW100 wiggler and two out-board 3PW beamlines for single crystal diffraction and high resolution powder diffraction at E < 20 keV. Powder Instrument Next Generation (not drawn in )3-pole Wiggler Powder Diffraction E < 20 keV (moved X-16) PING#1 PING#2 PING#3

  6. Key recommendations for the NSLS a) A Materials Diffraction Suite (MaDiS) needs to be established at NSLS, incorporating X-17A, which when operational will mimic many of the features of the PING-beamline in terms of scope and operation. b) At a minimum, X-17A, X-16 (high-resolution powder) and a single crystal crystallography beamline built around a commercial, user-friendly, instrument and micro-focusing optics should be the core of NSLS-MaDiS. c) The advisory team for NSLS-MaDiS will be an excellent prototype for the sort of cross-community collaboration required to get NSLS-II-MaDiS off the ground. d) NSLS management should carefully consider the growing need for in operando, extreme conditions and high energy (E > 50 keV) total scattering studies in the larger materials diffraction community, and how best to deploy resources, and foster initiatives likely to have the greatest scientific impact.

  7. Desired Beamline Configuration Extreme Conditions Diffraction SC Wiggler - 4 End-Stations 2 Fixed Energy Stations DAC: E ~ 35-40 keV, ~1 μm (Station A) Laser heating, Low T, Imaging capabilities LVP: E ~ 35-40 keV (Station C) 500 t Press with interchangeable modules 2 Variable Energy Stations DAC: E ~ 20-100 keV (Station B) Laser heating, low T, Imaging capabilities LVP: monochromatic & white beam capabilities (Station D) 2000 t Press with interchangeable modules Extreme Conditions IR Bending magnet - Unique & World class program at NSLS → NSLS-II Upgraded endstation will move to NSLS-II Extreme Conditions IXS Undulator (U20) E ~ 5-25 keV XAS, XES, IXS, RIXS, NRIXS Breakout II: Materials at High Pressure Layout SCW beamline HiPHEX HighPressureHighEnergyX-ray • Scientific Motivation Earths & Planetary Science • Inner structure of planetary bodies • Subduction zones & earth quakes • Rheology • Materials Science • Synthesis of novel materials • Nano-crystalline materials • Reaction & formation mechanisms • Physics • Highly correlated electron systems • Element structures & complex alloys

  8. COMPRES planned enhancements to NSLS beamlines COMPRES committed a significant amount of its yearly budget to investments in the high pressure infrastructure at NSLS Laser heating systems at X17B3 and U2A Monochromatic sidestation at X17B and new CCD detector at X17B3 Materials at High PressurePlans and Recommendations Recommendations for NSLS • The development of microstrip and a hybrid pixel-array detector using germanium sensors by the Siddons group need to proceed and will have a positive impact on extreme condition research at NSLS and NSLS-II • Building of X17A including extreme condition equipment • Building extreme conditions infrastructure at NSLS, based on the support laboratory and expertise already available at the high pressure beamlines • Bringing high pressure as a sample environment to other suitable beamlines at NSLS (e.g X17A, X16, X21) • Building relationships with other BNL Departments to use existing infrastructure and expertise for post experiment sample characterization

  9. A fatigue crack in a Ti-6-4 turbojet compressor blade near the base Breakout III: High Energy X-Ray Scattering for Engineering Applications • Scientific Motivation Structural Engineering (strain mapping) • Fatigue cracking – initiation, growth, environmental effects (salt water) • Stress corrosion crackling • Processing methods (anti-fatigue): shot & laser peening; their relaxation with stress/temperature • Welding studies: stresses and failure prevention • Ceramic coatings on metals: aerospace & energy applications • In situ (static & cyclic) load response Phase Mapping – time/space • Batteries: in situ cycling mapping of chemical changes; kinetics and spatial reaction fronts • Solid state chemistry – follow high temperature reactions in sealed/controlled environments • Operational fuel cells

  10. Desired Beamline Configuration SC Wiggler; 3-5 End-Stations with simultaneous operation 20-200 keV White beam/monochromatic options Very large end hutches for large specimens/apparatus (preferably beyond footprint of present building) In situ multi-axial stress apparatus In situ very high temperatures with controled atmosphere Microtomography capability Integrated sample motion – data collection software On-line data analysis Rapid sample change High Energy X-Ray Scattering for Engineering Applications

  11. Scientific Motivation High Energy Density (Plasma) Physics, Inertial Confinement Fusion (NNSA) Space-based astronomy, solar and planetary physics (NRL, NOAA, NASA) Materials science (Topography) Optical properties of materials (reflectometry) High-performance mirror & crystal optics, detector development for coherent light sources, lithography National security applications Technical Challenges presented Detectors, polarimetry and optics for soft x-rays Crystal optics purity and thermal control Breakout IV: Metrology, Radiometry, & Topography Proposed Beamlines • Soft x-ray radiometry and reflectometry (30-3000 eV, BM) – 70% utilization • X-ray radiometry and reflectometry (up to 10-30 keV, 3PW) – 60% utilization • X-ray metrology and topography (up to 100 keV, wiggler or undulator) – 40+% utilization Techniques • At-wavelength optical metrology • Reflectometry and profilometry • DC radiometry • White-light and photon-counting radiometry • X-ray topography (white-light, monochromatic)

  12. Beam characterization Beam broadening and uniformity Convex bimorph mirrors, asymmetric Bragg crystals Energy and spatially dispersed detectors (APD, SDD) for soft x-rays High resolution X-ray imaging systems for direct beam (film, charge plates, other..) Position-and-angle detector systems for beam alignment Beamline optics: development of at-wavelength techniques for optics testing Heat load studies for crystals and mirrors X-ray profilometry for mirrors Coherence testing of x-ray windows Tuning of mirror benders and bimorphs Multilayer coating testing, esp. at high energies Detectors Development x-ray polarimetric detectors for specific applications Characterize radiation damage to detectors Machine Diagnostics Photon beam position monitors Metrology, Radiometry, & Topography: Transition Plans Metrology & Radiometry: In addition to PRT programs they’ll contribute R&D that will impact upgrades at NSLS beamlines as well as help NSLS-II beamlines meet design goals Topography: Expand existing white beam topography program in include monochromatic beam topography

  13. Breakout V: Surface & Interface Science • The strategic plan is to establish a suite of endstations that incorporate 4 types of growth and processing chambers, in the following order going downstream from the undulator source: • Ex-situ measurements with no significant setup time • Small systems that can be mounted on a 4-circle diffractometer – modest setup time • Medium instruments that may be interchangeable but require significant setup time (days) • Large instruments that are not easily movable and require a dedicated hutch. • This arrangement maximizies throughput since measurements can be done on ex-situ or small systems while medium or large instruments are being prepped. • The strategic plan also called for strengthening on-going science in the following areas: • Time-resolved studies of film/surface growth and processing. • Phase retrieval methods for model-independent surface structure determination • Use of resonant scattering for the study of surface chemical, electronic, and magnetic structure. Conceptual Design NSLS-II Surface & Interface Suite of Endstations

  14. Chemical and Energy Sciences Strategic Planning Workshop February 1, 2008 37 Participants Organizing committee: A. Frenkel (YU), J. Chen (U. Delaware), S. Bare (UOP LLC), D. Mullins (ORNL), J. Rodriguez (BNL Chemistry), D. Starr (BNL CFN) International advisory board: A. Bell (Berkeley), R. Frahm (U. Wuppertal), B. Gates (UC Davis) E. Iglesia (Berkeley), B. Koel (Lehigh), C. Marshall (ANL), R. Schlögl (FHI)

  15. The strategic plan for the chemical & energy sciences community has 2 primary objectives: • Nanometer-scale understanding of reactivity, selectivity, stability, and degradation mechanisms of catalysts. • Development of combined multi-technique methodologies and instrumentation for real time, in-situ catalysis and battery discharge studies under operating conditions. Dynamic shape change of Au nanoparticles by CO adsorption (K. McKenna and A. Shluger, Letters too JPCC, 2008) Determination of 3D structure of Au309 by HAADF-STEM: Evidence for increased fluctuations and motion of cluster surface atoms relative to the core atoms Z. Li et al., Letters to Nature, 2008 Dynamic structure of supported Pt nanoparticles (R. Nuzzo, A. Frenkel, J. Rehr, et al)

  16. Scientific Strategic Plan: Chemical & Energy Sciences • To accomplish these objectives they propose a suite of beamlines. The suite is comprised of shared beamlines (in yellow) and two key community-driven facilities (in blue) that are optimized to study fast-kinetics and surface structure & reactivity at elevated pressures. • The strategic plan encourages the development of fast-kinetic and elevated pressure facilities at the NSLS as prototypes or instrumentation for these two facilities. Suite of chemical & energy sciences beamlines proposed for NSLS-II

  17. CFN Development Project: Elevated-Pressure Photoemission Spectrometer • Overview Nanocatalysis is one of the primary research themes of the BNL Center for Nanomaterials (CFN). As part of this program, David Starr is designing and constructing an elevated-pressure photoemission spectrometer (EP-PES). The CFN proposes to move the EP-PES to a soft x-ray undulator at NSLS-II. • Scientific Motivation A necessary requirement for a catalyst’s function is its ability to undergo dynamic and reversible chemical and/or structural transformations. The EP-PES instrument will enable the study of the reaction kinetics of surfaces and adsorbates under catalytic operating pressures (at least 10 Torr). At the NSLS-II, the time-resolution is expected to exceed 10 msec. • Approach • PES are measured at elevated pressures using differentially pumped lens into the analyzer. • A small volume flow cell is used that rapidly exchanges gas on the millisecond timescale with the simultaneous acquisition of spectra during this dynamic gas exchange. • Scanning energy allows depth profiling (20Å).

  18. Hard Condensed Matter & Materials Physics Strategic Planning Workshop February 5-6, 2008 50 Participants Organizing Committee Dario Arena (NSLS, BNL) Larry Carr (NSLS, BNL) Randy Headrick (Univ. of Vermont) Chris Homes (CMPMSD, BNL) Steve Hulbert (NSLS, BNL) Peter Johnson (CMPMSD, BNL) Christie Nelson (NSLS, BNL) Elio Vescovo (NSLS, BNL)

  19. Science Drivers for Hard Condensed Matter Physics • Magnetism, spin transport and spin dynamics • ferro, antiferro, ferrimagnetism – interactions and lifetimes (resonance). • spin transport across interfaces and non-magnetic mat’ls / GMR • dilute magnetic semiconductors (couling between spin and charge) • domain formation, wall dynamics • Ferroelectric and multiferroic materials • polarization switching • connection between charge and spin polarization • Correlated electrons, competing orders • cuprates, manganites, ruthenates, cobaltates, heavy fermions, … • competition between charge, spin, orbital ordering. • quantum critical points • Low dimensional, nanomaterials, artificially structured materials • graphene, carbon nanotubes, diborides, nanoparticles (magnetic), metamaterials • Materials in extreme environments • strong E and B fields, transient fields (switching, breakdown) and dynamics • new phenomena at high pressures, low temperatures • Electronic materials • heterostructure interfaces, strain, island growth, high dielectric oxides, …

  20. NSLS-II Beamline Techniques for Hard Condensed Matter Physics • Inelastic X-ray Scattering (IXS): • Low & medium energies for resonances & core levels, sufficient q to span the Brillouin zone. Also mat’ls at high pressures • At least one high resolution IXS beamline for access to low energy electronic transitions and phonons. • XRD and XRS • designed specifically for small crystal specimens, • including in strong magnetic fields (XMS, DMS) and high pressures • Powder diffraction • Combination XPS, XAS, XRD, EXAFS: • For electronic materials and devices, layers and interfaces in support of NIST programs. • Soft and hard x-ray spectroscopy and scattering: • Coherent diffraction imaging. • XMCD, XMLD, with time-resolved for dynamics • Tender x-ray scattering • To reach heavier elements in the periodic table as found in some complex oxides. • Soft x-ray microscopy: • LEEM/PEEM (two different energy range), STXM, full field TXM • ARPES and Spin Resolved PES • Infrared • magnetospectroscopy, extreme far-IR for spin and cyclotron resonance • time-resolved, microprobe and high pressures for electronc and vibrational spectroscopies • XPCS • Time-resolved capabilities: storage ring bunch structure(s) for timing / dynamics • SR typically 10s to 100s of ps while FELs/ERLs typically 1 ps down to <100 fs. • Goal is to have NSLS-II capable of filling “gap” (time resolution down to 1ps). • Consider RF deflection (crab) cavities and optimized beamline arrangements

  21. Condensed Matter & Materials Physics Beamline Table for NSLS-II Table does not include High Pressure beamlines or Project Beamlines

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