brookhaven science associates scientific strategic planning physical & chemical sciences ron...

BROOKHAVEN SCIENCE ASSOCIATES

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.

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

I. Materials Diffraction and Powder Beamline at NSLS-II - JB Parise, Stony Brook II. Materials at High Pressure - L Ehm, Stony Brook/BNL III. Scattering for Engineering Applications - M Croft, Rutgers University IV. Metrology and Radiometry - J. Keister, BNL V. 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 diffractionBesides 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.

Single crys

tal

Hutch #1

3-pole W

iggler Single cr

ystal d

iffracti

on

(not drawn in )3

-pole

Wiggler Powder

Diffraction E < 20 keV

(moved X-16)

PING

#1

PIN

G#2

PIN

G#3

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• RheologyMaterials Science• Synthesis of novel materials• Nano-crystalline materials• Reaction & formation mechanismsPhysics• Highly correlated electron systems• Element structures & complex

alloys

Desired Beamline ConfigurationExtreme Conditions DiffractionSC 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-IIExtreme Conditions IXS• Undulator (U20) E ~ 5-25 keV• XAS, XES, IXS, RIXS, NRIXS

Layout SCW beamline HiPHEXHigh Pressure High Energy X-ray


Materials at High Pressure Plans and Recommendations

COMPRES planned enhancements to NSLS beamlinesCOMPRES 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


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

A fatigue crack in a Ti-6-4 turbojet compressor blade near the base


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:1. Ex-situ measurements with no significant setup time2. Small systems that can be mounted on a 4-circle diffractometer – modest setup

time3. Medium instruments that may be interchangeable but require significant setup

time (days)4. 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:1. Time-resolved studies of film/surface growth and processing.2. Phase retrieval methods for model-independent surface structure determination 3. 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 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. Schlögl (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)

2 nm

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 atomsZ. Li et al., Letters to Nature, 2008

The strategic plan for the chemical & energy sciences community has 2 primary objectives:1. Nanometer-scale understanding of reactivity, selectivity, stability, and

degradation mechanisms of catalysts.2. 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

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.


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

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: 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

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

brookhaven science associates scientific strategic planning physical & chemical sciences ron...

Documents

powder beamline

ping wiggler project

suite of nsls

bulk powder diffraction

powder instrument

madis beamline suite

dw100 wiggler beamline

highresolution powder