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Electron Diffraction: Applications Using The PDF 4+ Relational Database

Electron diffraction is a technique used to characterize crystal structures at the micrometer to nanometer scale. The PDF-4+ database can generate simulated selected area electron diffraction (SAED) and electron backscatter diffraction (EBSD) patterns to aid in phase identification. To use the database, experimental SAED patterns are indexed to produce d-spacing and intensity lists, which can then be searched against using SIeve+ for phase identification. For an alloy sample containing iron, searching the database for iron alloys and comparing simulated and experimental SAED patterns for body-centered cubic iron showed a close match.

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Kalinga Bal
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50 views

Electron Diffraction: Applications Using The PDF 4+ Relational Database

Electron diffraction is a technique used to characterize crystal structures at the micrometer to nanometer scale. The PDF-4+ database can generate simulated selected area electron diffraction (SAED) and electron backscatter diffraction (EBSD) patterns to aid in phase identification. To use the database, experimental SAED patterns are indexed to produce d-spacing and intensity lists, which can then be searched against using SIeve+ for phase identification. For an alloy sample containing iron, searching the database for iron alloys and comparing simulated and experimental SAED patterns for body-centered cubic iron showed a close match.

Uploaded by

Kalinga Bal
Copyright
© © All Rights Reserved
Available Formats
Download as PDF, TXT or read online on Scribd
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ElectronDiffraction

ApplicationsUsingthe PDF4+RelationalDatabase

ElectronDiffractionin MaterialsScience
Electrondiffractionisanimportanttechniquefor crystallographiccharacterization,avaluable complementarytooltopowderandsinglecrystal Xraydiffraction. Applicationsincludephaseidentificationand precisiondeterminationofsubtlestructuraldetailsfor crystalsinthemicrometertonanometersizerange.

ElectronDiffractionwiththe PDF4+Database
ThePDF4+databasecanbeusedtogenerate selectedareaelectrondiffraction(SAED)and electronbackscatterdiffraction(EBSD)patterns. ThistutorialwilldealwithSAEDpatterns. TheSAEDpatternssimulatedbyPDF4+2009use calculatedintensities(usingatomicscattering factorsforelectrons)whenatomiccoordinates areavailable,andintensitiestabulatedinthePDF entrieswhenatomiccoordinatesareunavailable.

SAEDPatternswiththe PDF4+Database
ThePDF4+2009databasedoesnotperform searchmatchproceduresdirectlyondigital SAEDpatterns.Theymustfirstbeindexedto obtainaDspacingIntensity(DI)list,then searchmatchprocedurescanbeperformed usingSIeve+. ObtainingaDIlistandperformingsearchmatch usingSIeve+willbeillustratedinthefollowing slides.

PrepareaDIList
UseSAEDpatternsobtained frommultiplezoneaxeswith aknowncameraconstantto prepareaDIlist: d() 2.086 1.277 1.089 0.829 I/Io 100 50 50 50

UseAllAvailableInformation
Thecurrentsampleisametalalloycontainingiron (basedonEDSanalysis). BeforeperformingsearchmatchwiththeDIlistin SIeve+,searchthePDFdatabaseforcompounds meetingthesamplecriteria: EmpiricalformulacontainsFe Subfile:MetalsandAlloys

SearchingforIronAlloys

UsingSIeve+
BeginaSIeve+sessionbypressing theSIeve+button

UsingSIeve+
thenchooseFileNewSessionfromthepulldownmenu, inputtheDIlist,andpresstheOKbuttontobeginsearchmatch.

AddingtheSearchResults
ChecktheMatchesFiltersboxandchoosethesearchforalloys containingFetolimitthesearchspace.

Inthiscase, wehavea verygood matchfor Iron(FCC).

AccessingSAEDPatterns
PresstheSAEDPattern button

SAEDPatterns
andtheSimulatedElectronPatternwindowwillappear.

Preferences suchasthe zoneaxis, camera constant,and accelerating voltagecan beedited withonthe flydynamic resimulation ofthe pattern.

SAEDPatternsforIron Simulation&Experiment

Thefollowingthreeslidescomparesimulatedand experimentalSAEDpatternsforFCCIron(Fe,space groupFm3m)forthreezoneaxesusingPDFcard 040023692,whichwasoneofthetoptwo matchestotheDIlistusingsearchmatchwith SIeve+.

FCCIron(Fe,Fm3m) [111]ZoneAxis

FCCIron(Fe,Fm3m) [121]ZoneAxis

FCCIron(Fe,Fm3m) [343]ZoneAxis

SAEDPatterns Summary
ThesimulatedFCCIronSAEDpatternsmatchclosely withtheexperimentalpatterns. PDF4+2009generatesSAEDpatternswith intensitiescalculatedfromatomiccoordinatesbased onatomicscatteringfactorsforelectronswhena structuralmodelisavailable,andSAEDpatternswith intensitiesapproximatedusingtheDIlistforentries withoutatomiccoordinates.

Thankyouforviewingourtutorial. AdditionaltutorialsareavailableattheICDDwebsite (www.icdd.com).

InternationalCentreforDiffractionData 12CampusBoulevard NewtownSquare,PA19073 Phone:610.325.9814 TollFreeinU.S.&Canada:866.378.0331 Fax:610.325.9823

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