# Presentation: 465945

## 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
- 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.
**	**

## 95 Participants

**Joint Workshop for: the NSLS-II Powder Diffraction Project Beamline and Materials Science & Engineering Strategic Planning – January 17-18, 2008**

**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 ***

*95 Participants*

## 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*

| Besides the PING Wiggler Project Beamline, the MaDiS beamline suite includes 2 additional 3-pole wiggler (3PW) beamlines |  |
| --- | --- |
| 5 -20 keV  3PW | Multi analyzer & PSD, tunable for resonant scattering  |
| Single Crystal 3PW | Hutch with commercial instrument with micro-focusing, also suitable for DAC work |

| Transition Plans |
| --- |
| Build PING-1 fully instrumented, PING-2 hutch instrumented from NSLS X17 includes high-pressure facilities & EDXRD for engineering applications; build side scattering station, PING-3, develop & transition the PDF total scattering program from X-17A (new) |

## Materials Diffraction Suite (MaDiS)

- PING#1

- PING#2

- PING#3

- DW100 wiggler and  two out-board 3PW beamlines for single crystal diffraction and high resolution powder diffraction at E < 20 keV.

- (not drawn in )3-pole Wiggler Powder Diffraction E < 20 keV (moved X-16)

- Powder Instrument
-  Next Generation

## 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.

## Breakout II: Materials at High Pressure

_**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

_**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

**Layout SCW beamline ****HiPHEX**
**Hi**gh** ****P**ressure** ****H**igh** ****E**nergy** ****X**-ray

## Materials at High Pressure Plans and Recommendations

_**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

_**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

## 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

## High Energy X-Ray Scattering for Engineering Applications 

_**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

## Breakout IV: Metrology, Radiometry, & Topography

_**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

_**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)

## Metrology, Radiometry, & Topography: Transition Plans 

- _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:**_

- 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

## 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**

## Chemical and Energy Sciences Strategic Planning Workshop 

**Chemical and Energy Sciences Strategic Planning Workshop **
**February 1, 2008**

*37 Participants*

**International advisory board:**
**A. Bell** (Berkeley), **R. Frahm** (U. Wuppertal), **B. Gates** (UC Davis)
**E. Iglesia** (Berkeley), **B. Koel** (Lehigh), **C. Marshall** (ANL), **R. Schl****ö****gl **(FHI)

**Organizing committee:**
**A. Frenkel** (YU),  **J. Chen** (U. Delaware),  **S. Bare** (UOP LLC), **D. Mullins** (ORNL),
**J. Rodriguez** (BNL Chemistry), **D. Starr** (BNL CFN)

## The strategic plan for the chemical & energy sciences community has 2 primary objectives:

- Dynamic structure of
- supported Pt nanoparticles
- (_R. Nuzzo, A. Frenkel, J. Rehr_, et al)

- 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

- _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.

## 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**

## CFN Development Project: Elevated-Pressure Photoemission Spectrometer 

- _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).

## Hard Condensed Matter & Materials Physics Strategic Planning Workshop 

**Hard Condensed Matter & Materials Physics Strategic Planning Workshop **
**February 5-6, 2008**

_**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)***

*50 Participants*

## 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, ...

## 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: s**__**torage 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

## Condensed Matter & Materials Physics Beamline Table for NSLS-II 

| Beamline Method | E Range [eV] | Source | Transition from NSLS? | Primary / Secondary | TR Future |
| --- | --- | --- | --- | --- | --- |
| Low energy IXS | TBD | EPU45 | no | Primary | (TR) |
| Medium energy IXS | TBD | U20 | no | Primary | (TR) |
| XRD Small Xtal | 6k to 16k | U20 | yes | Secondary | TR |
| ARPES, SR-ARPES | 10 to 1k | QEPU100 | yes | Primary | (TR) |
| XAFS/XRD/HardXPS (NIST/Materials) | 1k to 16k | 3PW | yes | Secondary | (TR) |
| LEEM / PEEM | 15 to 1k | U100 | yes | Primary | TR |
| LEEM / PEEM | 200 to 2k | EPU45 | no | Primary |  |
| IR Magneto | 0.1m to 1 | LGBM | yes | Primary | TR |
| IR Time-resolved | 0.1m to 1 | LGBM | yes | Primary | TR |
| XRS, Magnetic field |  | 3PW | yes | Primary |  |
| Soft XMCD | 200 to 2k | EPU45 | yes | Primary | TR |
| STXM | 200 to 2k | EPU45 | no | Secondary | TR |
| Full Field TXM | 200 to 2k | SBM | Poss. develop't @NSLS | Primary | TR |
| Hard X Coh. Imaging | 6k to 16k | U20 | no | Secondary | TR |
| Soft X Coh. Imaging | 200 to 2k | EPU45 | yes | Secondary | TR |

**Table does not include High Pressure beamlines or Project Beamlines**