argonne integrated imaging initiative: the sum is greater...

Argonne Integrated Imaging Initiative: the Sum is Greater Than the Parts

Ian$McNulty$Center&for&Nanoscale&Materials,&ANL&$Oak$Ridge$Na3onal$Laboratory$8$June$2015$

I.#McNulty ################## ######Big,#Deep,#and#Smart#Data#Analy9cs#in#Materials#Imaging##;##8#June#2015#

Argonne’s major strategic initiatives

Hard$X@ray$Science$

Leadership$Compu3ng$and$Computa3onal$

Science$

Materials$for$Energy$

Physics#

Biological#and#Environmental#

Systems#

Discovery#Science#

Energy#Innova9on#

Enabling#Science#&#Technology#

Energy$Storage$#

Sustainable#Transporta9on#

#Nuclear#Energy#

#Na9onal#Security#

Materials$and$Molecules$to$Manufacturing$


! ! !

File: TiO2_bare_un_A110005DataType: HeightTraceMod0Date: 2013-07-16ImageNote: -0.02VImagingMode: ContactScanLines: 256 ScanPoints: 256 ScanRate: 1.00 HzScanSize: 1.00 µmTime: 7:28:18 PM

File: TiO2_bare_irr_A420055DataType: HeightTraceDate: 2013-07-16ImageNote: -0.02VImagingMode: ContactScanLines: 256 ScanPoints: 256 ScanRate: 0.50 HzScanSize: 1.00 µmTime: 10:21:28 PM

Integrated Imaging Initiative (I3): A Complete View of Nature

Understand$and$control$the$behavior$of$materials$by$probing$and$visualizing$behavior$in$response$to$external$s3muli$over$mul3ple$

temporal$and$spa3al$scales$$

www.anl.gov/imaging$


Hierarchical understanding of batteries

J.G.#Wen,#D.#Miller#(EMC),#R.#Winarski,#V.#Rose#(CNM),#F.#BrusheS#(MIT),#L.#Trahey,#J.#Vaughey#(CSE),#N.#Chawla#(ASU),#X.#Xiao#(XSD)##

X;ray#microtomography#is#used#to#compare#the#surface;volume#ra9o#of#different#Cu/Sn#baSery#electrodes#during#in;situ#opera9on#

(ABR;1#(+):Li1.2Mn0.55Ni0.15Co0.1O2)#electrode#during#charge#cycling#.##Top:#3D#structure#by#x;ray#nanotomography.#BoSom:##Mn#density#distribu9on#by#scanning#x;ray#fluorescence.#

Sub;nm#resolu9on# Few#10s#nm#resolu9on# Micron#and#sub;second#resolu9on#

1 2

1 2

High;resolu9on#TEM#image#of#Li;#and#Mn;rich#0.5Li2MnO3•0.5LiCoO2#composite#electrode#material.#

Local#diffrac9on#informa9on#shows#different#ordering#in#two#marked#regions.##

Integra5on&of&Imaging&Data&is&Needed!&


The science of "data" !  Today#

–  Manually#moving#and#analyzing#data#–  Ad#hoc#tools#that#do#not#scale#to#the#next#

genera9on#of#instruments#–  Many#algorithms#are#“dangerous”#if#not#used#

carefully#!  Tomorrow#

–  Extensive#toolset#of#scalable#algorithms#(e.g.,#machine#learning,#sta9s9cal)#

–  Scien9fic#knowledge#integrated#with#analysis,#visualiza9on#and#simula9on#

–  Automa9c#integra9on#of#data#from#mul9ple#sources,#cataloguing#and#transfer#via#Globus#tools#

–  Efficient#data#reduc9on#strategies#

Identification and

Classification

Reduction and

Visualization

Elemental#content#[ng]#

Zn$

Fe$

Mn$

Top:"X$ray"fluorescence"maps"of"different"cells.""Middle:"So9ware"automa;cally"iden;fies"and"classifies"3"different"cell"types,"enabling"further"analysis.""Bo=om:"Comparison"of"resul;ng"average"elemental"content"per"cell"

S.#Wang,#JSR#21,#568#(2014)#


Self-assembled CoFe2O4 –PbTiO3 multiferroic nanocomposites !  Self;assembled#CoFe2O4–PbTiO3#nanocomposites#deposited#on#SrTiO3#by#metalorganic#chemical#vapor#deposi9on#(MOCVD)##

!  Ver9cal#architecture#allows#for#increase#in#interfacial#surface#area#and#increased#interfacial#magnetoelectric#interac9ons$

!  CFO#forms#filaments#in#a#PTO#matrix#with#large#PTO#grains#of#different#orienta9on.##

!  The#microstructure#controls#the#piezoelectric#domain#configura9on#and#magne9c#anisotropy.#

SEM image of surface STEM-HAADF cross-section

image

SrTiO3#

Normalized#EDS#elemental##profile#recorded#at#white#line#in#

STEM#image#

M.#Pan,#JAP#110#034103#(2011)#


Multiferroic nanocomposites: CFO grain structure

STEM#tomography#data#shows#the#branched#nature#of#the#CFO#filaments##


Argonne’s unique opportunity

NORTHROADS &PARKINGBUILDINGS

603

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A B C D E F G

360 – E4361 – E4362 – E3363 – E4366 – E4369 – E4

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600 Area600 – E3617 – E3

800 Area891 – B2

900 Area950 – G3

951 – G2952 – G2953 – G2

East Area 046 – F2 091 – G3

100 Area108 – E2145 – F2146 – F2

200 Area200 – C2201 – D2202 – D2203 – D2204 – E2205 – D2, D3

300 Area302 – D3306 – D4308 – D3309 – D3

206 – C2208 – C2211 – C2212 – D2213 – D2214 – D3216 – D2

314 – D4315 – D4316 – D4331 – D4333 – D3335 – D4

340 – D3350 – D4

221 – D2222 – D2223 – D2224 – D1233 – D2240 – D1291 – D1

BUILDING LOCATOR (Building Number – Grid Location)BUILDING LOCATOR (Building Number – Grid Location)OFFSITE400 Area

400 – C4401 – C4402 – C4411 – C4412 – C4

415 – C4420 – C4431 – C4432 – C4433 – C4434 – C4

435 – C4436 – C4437 – C4438 – C4440 – C4441 – C4

450 – C4460 – C3484 – B4

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CNM:$SPMs,$TEM,$SEM,$$$$$$Raman,$nanophotonics,$$$$$$hard$x@ray$nanoprobe$APS:$X@ray$imaging,$

diffrac3on,$spectroscopy$

Data$analysis/visualiza3on/simula3on$(ALCF)$

TEM,$PFM$

TEM$(SÅMM)$

AFM$

Advanced$Protein$Crystalliza3on$Facility$(APCF),$protein$structure$

…&Integra5on!&


Integration

!  Sample#prepara9on#facili9es:#common#skills#and#instrumenta9on.#

!  Environmental#chambers:#common#needs#to#provide#pressure,#fields,#chemistry,#temperature#…#

!  Nanoposi9oning#engineering#exper9se.#!  “Big#Data”#extrac9on#of#scien9fic#

informa9on#from#images.#!  “Google#Earth”;like#views#of#mul9mode,#

mul9scale#data.#!  Seamless#integra9on#between#

simula9on,#synthesis,#and#characteriza9on.#

We#are#star9ng#to#benefit#from#collabora9ons#and#cross;connec9ons,#but#imagine#the#strength#and#capabili9es#of#an#integrated&approach&at&ANL&#

!  Energy#Sciences#Building#!  Joint#Center#for#Energy#Storage#

Research#!  Advanced#Protein#Crystalliza9on#

Facility#

#

Correla9ve#cryo#visible#light#microscopy#(VLM)#and#x;ray#fluorescence#microscopy#(elements#S,#K,#Fe,#Zn).##Qiaoling#Jin#et"al.#


Argonne Integrated Imaging Initiative (I3)

!  Close$the$loop$between#design,#synthesis#and#behavior##

!  Integrate#ANL#imaging#capabili9es#

!  Portal#for#external#partners#interested#in#engaging#with#Argonne#in#the#imaging#space#

Establish multimodal imaging/

spectroscopy/diffraction

capabilities based on novel tools

Develop an integrated approach to

understanding image formation, interpretation and visualization for 4D

or 5D data sets

Focus on in-situ experiments:

temperature, time, fields, environment

Correlation with materials simulation to inform and understand

experiments



Argonne’s User Facilities I3$builds$on$and$enhances$the$capabili3es$of$Argonne’s$Scien3fic$User$Facili3es$

!  Advanced#Photon#Source#(APS):#hSps://www1.aps.anl.gov/#

!  Center#for#Nanoscale#Materials#(CNM)#including#the#Electron#Microscopy#Center:#hSp://www.anl.gov/cnm/#

!  Argonne#Leadership#Compu9ng#Facility#(ALCF):#hSp://www.alcf.anl.gov/#


I3: First funded research programs

!  Integrated#Imaging#to#Understand#and#Advance#Photocatalysis#(PHOTO)##!  Framework#for#Integra9ng#Mul9modal#Imaging#of#Materials#for#Energy#

Storage#(MIMES)#

!  Integrated#Imaging,#Modeling#and#Analysis#of#Ultrafast#Energy#Transport#in#Nanomaterials#(MAUI)#

!  Other$talks$from$Argonne$at$this$mee3ng:$–  Monday,#T6:#D.#Vine,#"Real#9me#phase#retrieval#in#nanobeam#ptychography"#–  Tuesday,#T13:#S.#Sankaranarayanan,#"Imaging#and#visualizing#ultrafast#energy#transport#

via#molecular#simula9ons"#–  Wednesday,#T30:#D.#Gürsoy,#"Compressive#sampling#and#its#poten9als#in#nanoimaging"#–  Wednesday,#T31:#F.#De#Carlo,#"Data#intensive#science#at#synchrotron#based#3D#X;ray#

imaging#facili9es"#


UHV$Laser*STM$Spa/al:$Sub*nm$Energy:$10$meV$Structure,$energy$and$photophysics$

at$atomic$$scale$

SXFM$Spa/al:$30$nm$Energy:$0.5*1eV$Oxida/on$state$

changes$under$gas$flow$

TEM$Spa/al:$Sub*nm$Energy:$0.5$eV$

Dynamic$structure$changes$under$gas$

flow$$

e"# e"# e"#

CO2#

H+#

H)# CO2")#CO#

HCO2"#

+H+#

HCHO#

+3H+#

"H2O#

+2H+#

"H2O#

CH3OH#a)#

d)#c)#b)#

1#nm#

Integrated Imaging to Understand and Advance Photocatalysis (PHOTO): J. Guest (NST) + NST, XSD, MSD


Integrated Imaging to Understand and Advance Photocatalysis (PHOTO): J. Guest (NST) + NST, XSD, MSD

Goal:$

TEM#images#Selected#area#diffrac9on#

FY15$Highlights$!  Cross;plasorm#(TEM,#x;ray)#sample#

holder#with#gas;flow#and#op9cal#access#under#development#and#tes9ng##

!  Cu2O#nanopar9cles#with#different#crystal#facets#were#successfully#synthesized#to#explore#rela9ve#photo;cataly9c#reduc9on#of#CO2#

(100)#

(110)#

Ag2O%nanopar+cle%at%500%C%under%O2%gas%flow%

1 nm

Gas$flow(TEM(UHV$Laser*STM$Spa/al:$Sub*nm$Energy:$10$meV$Structure,$energy$and$photophysics$

at$atomic$$scale$

SXFM$Spa/al:$30$nm$Energy:$0.5*1eV$Oxida/on$state$

changes$under$gas$flow$

TEM$Spa/al:$Sub*nm$Energy:$0.5$eV$

Dynamic$structure$changes$under$gas$

flow$$


Framework for Integrating Multimodal Imaging of Materials for Energy Storage (MIMES): D. Gürsoy (XSD) + MSD, CSE, NU

Opportunity:#Correlate#3D#x;ray#and#electron#data#from#baSeries#to#understand#structure#and#aging#processes#over#wide#range#of#length#scales,#and#to#develop#a#computa9onal#framework#for#mul9modal#imaging#of#these#structures#and#materials.#



Goal:$$

FY15$Highlights$!  3D#electron#microscopy#data#analysis#integrated#

into#tomography#sotware#!  Improved#tomographic#reconstruc9on#methods#

for#electron#microscopy#[1]#!  Ini9al#experiments#integra9ng#X;ray#and#

electron#tomography#of#the#same#region#

SEM#image#of#a#Li1.2Co0.1Ni0.15Mn0.55O2cathode#par9cle#agglomerate#during#TEM#tomography#sample#prep.,#and#

TXM#projec9on#for#the#same#par9cle#

2 µm

SEM TXM

C.#Phatak,#Ultramicroscopy#150,#54#(2015)#



X4 - Microscope

e-e-

Sample

Incident electron beam

Imaging lens/Transfer func.

Phase retrieval

Charge distributionElectric field

Image

Full-Field Imaging Mode

Nano-probe Imaging Mode

Charge distribution mapping in EM

ComputationalMethods

RegistrationOptimization

AnalysisReconstruction

!  Using#Globus#Online#to#transport#data#


!

!

Integrated Imaging, Modeling and Analysis of Ultrafast Energy Transport in Nanomaterials (MAUI): T. Peterka(MCS) + MCS,XSD,NST

Goal$$


Integrated Imaging, Modeling and Analysis of Ultrafast Energy Transport in Nanomaterials (MAUI): T. Peterka(MCS) + MCS,XSD,NST

!  Lavce#displacement#at#corners#of#flaSest#facet#!  Electron#injec9on#create#largest#electric#field#at#

these#sites:#“hot#spots”#for#the#reac9on#

FY15$Highlight$$!  Reac9ve#MD#simula9on#of#decomposi9on#of#ascorbic#acid#

on#Au#nanopar9cle#is#enabling#understanding#of#experimental#3D#X;ray#data#obtained#by#MAUI#PI#prior#to#the#LDRD#project#

Au$nanopar9cle#in#ascorbic#acid#imaged#using#coherent#x;rays#(Harder,#XSD#and#Ulvestad,#UCSD)# Ascorbic#acid#adsorbs#at#a#low#

coordinated#corner#site.#Subsequent#dissocia9on#leads#to#~40%#strain#

Rela3ve$displacement#of#Au#atoms#compared#to#ini9al#lavce#

Sankaranarayanan#and#Deshmukh#(ANL/NST)#


I3 Workshop on Tomography and Ptychography, Sept 29-30, 2014 !  23#invited#talks#and#~20#posters#

–  9#speakers#were#external#to#Argonne,#including#one#interna9onal#speaker#

!  Brought#together#92#aSendees#with#interest#in#experimental#imaging,#image#and#data#analysis#and#visualiza9on#

#!  Biweekly#seminars:#ini9ally#internal,#now#have#funds#to#invite#external#speakers#


Integrated Imaging at ANL in addition to I3

#!  See#highlights#at#www.anl.gov/imaging$


Argonne Grand Challenge on “Data Driven Science”

See"F."De"Carlo's"talk"on"Big"Data"this"Wednesday"


Summary

!  The#Argonne&Integrated&Imaging&Ini5a5ve&provides#an#interdisciplinary#bridge#across#Argonne's#imaging#capabili9es#and#communi9es#

!  Argonne#is#ac9vely#developing#three#key##I3#direc9ons##and#funding#them#through#a#strategic#LDRD#ini9a9ve#

#!  We#are#engaging#local#universi9es#(Purdue,#NU,#UC,#UIC#…)#and#industries#

(AMBER,#Hummingbird,#Seagate,#…)#

!  We#are#leveraging#DOE#ASCR#and#BES#as#well#as#Argonne#LDRD#funded#projects#across#the#lab#

!  Argonne#is#planning#to#upgrade#ALCF#and#APS#–#we$have$both$under$the$same$roof!$



Amanda Petford-Long Argonne I3 Initiative Lead ANL/MSD, Northwestern

Chris Jacobsen X-ray Science Division

ANL/APS, Northwestern Francesco De Carlo X-ray Imaging Group

ANL/APS Doga Gürsoy X-ray Imaging Group

ANL/APS Tom Peterka Data-Intensive Science Group

ANL/MCS Jeff Guest CNM EMMD Group

ANL/NST Dean Miller CNM Electron Microscopy Center

ANL/NST

and Thank You !

Acknowledgments

argonne integrated imaging initiative: the sum is greater...

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