Effect of Symmetry on the Orientation...
Transcript of Effect of Symmetry on the Orientation...
EffectofSymmetryontheOrientationDistribution
27-750Texture,Microstructure&Anisotropy
A.D.Rolle<
Lastrevised:20thJan.‘16
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Objectives• HowtoconvertEuleranglestoanorientaDonmatrix,andback.• HowtoconvertanorientaDonmatrixtoMillerindices,andback.• Reviewofsymmetryforbothcrystalsandmaterialsprocessing.• Explainsymmetryoperators,theirmatrixrepresentaDon,andhowtousethemto
findallthesymmetricallyequivalentdescripDonsofagiventexturecomponent.• ToillustratetheeffectofcrystalandsamplesymmetryontheEulerspacerequired
foruniquerepresentaDonoforientaDons.• TopointoutthatsamplesymmetryisstaDsDcalratherthanphysical.Alsothat
orientaDonsrelatedbysamplesymmetryare,ingeneral,physicallydisDnct.• ToexplainwhyEulerspaceisgenerallyrepresentedwitheachangleintherange
0-90°,insteadofthemostgeneralcaseof0-360°forφ1andφ2,and0-180°forΦ.• Topointoutthespecialcircumstanceofcubiccrystalsymmetry,combinedwith
orthorhombicsamplesymmetry,andthepresenceof3equivalentpointsinthe90x90x90°“box”or“reducedspace”.
• Toexplaintheconceptof“fundamentalzone”.• Part1ofthelecturedealswithorientaDonmatrices,EuleranglesandMillerindices.• Part2providesaqualitaDvedescripDonofsymmetryanditseffects.• Part3providesthequanDtaDvedescripDonofhowtoexpresssymmetryoperaDons
asrotaDonmatricesandapplythemtoorientaDons.
InClassQuestions:11. Whatisafundamentalzone?2. Whatisthedifferencebetween“crystal
symmetry”and“samplesymmetry”?3. Whichkindofsymmetryisphysicalinnature,
andwhichoneisstaDsDcal?4. Whichpointgroupisapplicabletocubicmetals?
Hexagonalmetals?TetragonalDn?5. Listthecommontypesofsamplesymmetry.
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InClassQuestions:21. WhatlimitsontheEuleranglesareappropriatetocubic-
monoclinicsymmetry?2. Giveanexampleofasymmetryoperatorinthe
hexagonalgroup622.3. ExplainhowtostartwithasetofEulerangles,apply
symmetryandobtainanewsetofEuleranglesforthesymmetricallyequivalentorientaDon.
4. Ifweapplythesymmetryofagivenpointgroup,bywhatfactoristhevolumeoftheresulDngsub-spacedecreased,comparedtotheoriginalorientaDonvolume?
5. BasedonamatrixrepresentaDonoforientaDons,dowele_-mulDplyorright-mulDplytoapplyasamplesymmetryoperator?
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InClassQuestions:31. Howcanwetestourschemetocalculatesymmetry-
relatedorientaDonstomakesurethatweapplycrystalandsamplesymmetrycorrectly?
2. Ifwechangethesamplesymmetrytomonoclinic,howlargeaspaceshouldweuseinEuleranglespace?
3. Ifwechangethecrystalsymmetrytohexagonal,howdoesthischangetherangeofEuleranglesrequired?Canyouexplainwhythe3rdEulerangleonlyneedstohavetherange0-60°?
4. DrawastereographicprojecDonandaddovalstorepresentdiads,trianglestorepresenttriadsandsquarestorepresenttetradsunDlyouhaveadiagramoftheO(432)pointgroup.
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Part1:Millerindices↔ ︎Matrix↔︎Eulerangles
• InthissecDon,wefindouthowtoconvertfromonerepresentaDonoforientaDon(texturecomponent)toanother.
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FormmatrixfromMillerIndices
ˆ b = (u, v, w)u2 + v2 + w2ˆ n = (h, k, l)
h2 + k2 + l2
ˆ t =ˆ n × ˆ b ˆ n × ˆ b aij =Crystal
Sample
b1 t1 n1b2 t2 n2b3 t3 n3
!
"
####
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%
&&&&
Obj/notationAxisTransformationMatrixEulerAnglesComponents
Basicidea:wecanconstructthecompleterotaDonmatrixfromtwoknown,easytodeterminecolumnsofthematrix.KnowingthatwehavecolumnsratherthanrowsisaconsequenceofthesenseofrotaDon,whichisequivalenttothedirecDoninwhichtheaxistransformaDoniscarriedout.
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BungeEuleranglestoMatrix
Rotation1(φ1):rotateaxes(anDclockwise)aboutthe(sample)3[ND]axis;Z1.
Obj/notationAxisTransformationMatrixEulerAnglesComponents
Rotation2(Φ):rotateaxes(anDclockwise)aboutthe(rotated)1axis[100]axis;X.
Rotation3(φ2):rotateaxes(anDclockwise)aboutthe(crystal)3[001]axis;Z2.
Basicidea:constructthecompleteorientaDonmatrixfromindividual,easytounderstandrotaDonsthatarebasedonthethreedifferentEulerangles.DemonstratetheequivalencebetweentherotaDonmatrixconstructedfromtheserotaDons,andthematrixderivedfromdirecDoncosines.“RotaDon”inthiscontextmeans“transformaDonofaxes”.
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BungeEuleranglestoMatrix,contd.
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Z1 =
cosφ1 sinφ1 0−sinφ1 cosφ1 00 0 1
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'
(
) ) ) ,
A=Z2XZ1Obj/notationAxisTransformationMatrixEulerAnglesComponents
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X =
1 0 00 cosΦ sinΦ0 −sinΦ cosΦ
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& & &
'
(
) ) )
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Z2 =
cosφ2 sinφ2 0−sinφ2 cosφ2 00 0 1
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'
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) ) )
Combinethe3rotaDonsviamatrixmulDplicaDon;1stontheright,lastonthele_:
EachindividualrotaDonisa2-DrotaDonaboutXorZ
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MatrixwithBungeAngles
cosϕ1 cosϕ2− sinϕ1sinϕ2 cosΦ
sinϕ1 cosϕ2+cosϕ1sinϕ2 cosΦ
sinϕ2 sinΦ
−cosϕ1sinϕ2− sinϕ1cosϕ2 cosΦ
− sinϕ1sinϕ2+cosϕ1cosϕ2 cosΦ
cosϕ2 sinΦ
sinϕ1 sinΦ −cosϕ1sinΦ cosΦ
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& & & & & & & &
'
(
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A=Z2XZ1= (hkl)[uvw]
Obj/notationAxisTransformationMatrixEulerAnglesComponents
WhenyoumulDplyeverythingout…
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CompareMatrices
aij = Crystal
Sampleb1 t1 n1b2 t2 n2b3 t3 n3
!
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# #
$
%
& &
cosϕ1 cosϕ2− sinϕ1sinϕ2 cosΦ
sinϕ1 cosϕ2+cosϕ1sinϕ2 cosΦ
sinϕ2 sinΦ
−cosϕ1sinϕ2− sinϕ1cosϕ2 cosΦ
− sinϕ1sinϕ2+cosϕ1cosϕ2 cosΦ
cosϕ2 sinΦ
sinϕ1 sinΦ −cosϕ1sinΦ cosΦ
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& & & & & & & &
'
(
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[uvw] [uvw] (hkl)(hkl)
Obj/notationAxisTransformationMatrixEulerAnglesComponents
Basicidea:thecompleteorientaDonmatrixthatdescribesanorientaDonmustbenumericallythesame,coefficientbycoefficient,regardlessofwhetheritisconstructedfromtheEulerangles,orfromtheMillerindices.ThereforewecanequatethetwomatrixdescripDons,entrybyentry.
≡
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MillerindicesfromEuleranglematrix
ComparethematrixformedfromtheMillerindiceswiththeEuleranglematrix.Extractindicesfromthe1stand3rdcolumns
h = nsinΦsinϕ2k = nsinΦcosϕ2
l = ncosΦu = # n cosϕ1cosϕ2 − sinϕ1sinϕ2 cosΦ( )
v = # n −cosϕ1sinϕ2 − sinϕ1 cosϕ2 cosΦ( )w = # n sinΦ sinϕ1
n,n’=arbitraryfactorstomakeintegersfromrealnumbersObj/notationAxisTransformationMatrixEulerAnglesComponents
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EuleranglesfromOrientationMatrix
Also,ifthesecondEulerangleistooclosetozero,or180°,thenthestandardformulaefailbecausesine(Φ)approacheszero(seenextslide).Theformulaetotherightdealwiththisspecialcase,wherethe1stand3rdanglesarelinearlydependent;distribuDngtherotaDonbetweenthemisarbitrary.
if a33 ≈1, Φ = 0, ϕ1 = ATAN2 a12, a11( ) / 2, and ϕ2 =ϕ1
Corrected-a32informulaforφ118thFeb.05;correcteda33=1case13thJan08;addeda33~-113iv14
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ϕ1 = tan−1 a31 sinΦ−a32 sinΦ%
& '
(
) * = ATAN2 a31 sinΦ,−a32 sinΦ( )
Φ = cos−1 a33( )
ϕ2 = tan−1 a13 sinΦa23 sinΦ%
& '
(
) * = ATAN2 a13 sinΦ,a23 sinΦ( )
Notes:therangeofinversecosine(ACOS)is0-π,whichissufficientforΦ;fromthis,sin(Φ)canbeobtained.Therangeofinversetangentis0-2π,sonumericallyonemustusetheATAN2(y,x)funcDon)tocalculateφ1andφ2.CauDon:inExcel,onehasATAN2(x,y),whichisthereverseorderofargumentscomparedtotheusualATAN2(y,x)inFortran,C(use‘doubleatan2(doubley,doublex);‘)etc.!
if a33 ≈ −1, Φ = 0, ϕ1 = ATAN2 a12, a11( ) / 2, and ϕ2 = −ϕ1
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SpecialCase:Φ=0
cosϕ1 cosϕ2−sinϕ1 sinϕ2
sinϕ1 cosϕ2+cosϕ1 sinϕ2
0
−cosϕ1 sinϕ2−sinϕ1 cosϕ2
−sinϕ1 sinϕ2+cosϕ1 cosϕ2
0
0 0 1
"
#
$$$$$$$$$$
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=
cos2ϕ1 sin2ϕ1 0−sin2ϕ1 −cos2ϕ1 00 0 1
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#
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A=Z2IZ1=
Obj/notationAxisTransformationMatrixEulerAnglesComponents
Setφ1 = φ2
IistheIdentitymatrix
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SpecialCase:Φ=180°,cosΦ=-1
cosϕ1 cosϕ2+sinϕ1 sinϕ2
sinϕ1 cosϕ2−cosϕ1 sinϕ2
0
−cosϕ1 sinϕ2+sinϕ1 cosϕ2
−sinϕ1 sinϕ2−cosϕ1 cosϕ2
0
0 0 1
"
#
$$$$$$$$$$
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&
''''''''''
=
cos2ϕ1 sin2ϕ1 0sin2ϕ1 −cos2ϕ1 00 0 1
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#
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A=Z2XZ1=
Obj/notationAxisTransformationMatrixEulerAnglesComponents
Setφ1 = -φ2
X =1 0 00 −1 00 0 −1
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'''
Part2:CrystalandSampleSymmetry16
This section provides a qualitative description of symmetry and its effects
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Crystalvs.SampleSymmetry• AnunderstandingoftheroleofsymmetryisessenDalin
texture.• TwoseparateanddisDnctformsofsymmetryare
relevant:– CRYSTALsymmetry– SAMPLEsymmetry
• Crystalsymmetryisalwayspresent(evenif,inprinciple,heavilydefectedcrystalsmayexhibitlowersymmetry)andmustalwaysbeaccountedfor.SamplesymmetryisonlypresentonastaDsDcalbasis,i.e.onlyapolycrystalcanexhibitsamplesymmetryforthetextureasawhole.
• TypicalusageliststhecombinaDoncrystal-samplesymmetryinthatorder,e.g.cubic-orthorhombic.
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Take-HomeMessageTheessenDalpointsofthislectureare:1. Crystalsymmetrymeansthatacrystalcanberotatedinvariouswaysthat
leaveitunchanged(physicallyindisDnguishable).InorientaDonspace,theequivalentresultisthatanygivenorientaDonisrelatedtoexactlyasmanyotherorientaDonsastherearesymmetryoperators(understandableintermsofgrouptheory).
2. BecausetherearemulDpleequivalentpoints,weusuallydivideupthefullorientaDonspace(e.g.360°x180°x360°inEulerspace)anduseonlyasmallporDonofit(e.g.90°x90°x90°).
3. Samplesymmetryhasthesamesortofeffectascrystalsymmetry,eventhoughitisastaDsDcalsymmetry(andorientaDonsrelatedbyasamplesymmetryelementarephysicallydisDnguishableanddohaveamisorientaDonbetweenthem.Samplesymmetryisevidentinpolefigureswhereascrystalsymmetryisevidentininversepolefigures.
4. Unfortunately,Eulerspace(sphericalangles)meansthatthedividingplaneshaveoddshapesandsoforthecommoncubic-orthorhombiccombinaDon,wehave3copiesofthefundamentalzoneintherange0-90°foreachangle.Rodriguesspaceisfarsimplerinthisrespectbecausesymmetryoperatorsalwaysleadtoflatdividingplanes.
Deformationvs.SampleSymmetry• Notethatthetextureofamaterialisaconsequenceof
itsthermomechanicalhistory(andthereforeofferscluesaboutthathistory).
• The(staDsDcal)samplesymmetryisdirectlyrelatedtothesymmetryoftheprecedingdeformaDon.
• Ingeneral,thesamplesymmetryreflectsthelowestsymmetrydeformaDonthatwasimposedonthematerial.
• RollingisaplanestraindeformaDon,withorthorhombicsymmetry.Wecallit“planestrain”because(intheidealcase)allthestrainoccursinoneplane,theRD-NDplanewithzerostrainintheTD(paralleltotheaxesoftherolls).Torsionisasimpleshear,withmonoclinicsymmetry.Wiredrawingisanaxi-symmetricdeformaDonwithcylindricalsymmetry.UpseCngoruniaxialcompressionisalsoanaxi-symmetricdeformaDonwithcylindricalsymmetry.
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Rolling:anvilWire.com
torsion:ejsong.com
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PoleFigureforWireTexture• (111)polefigureshowinga
maximumintensityataspecificanglefromaparDculardirecDoninthesample,andshowinganinfiniterotaDonalsymmetry(C∞).
• F.A.=FiberAxis(paralleltothelengthofthewire)
• AparDcularcrystaldirecDoninallcrystalsisalignedwiththisfiberaxis(i.e.aparDcularsampledirecDon).
• Foracubicmaterial,thiscombinaDonwouldbeclassedascubic-cylindrical.
Inthiscase,<100>//F.A.
{111}forth-armoury.com
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EffectofSymmetry
TheessenDalpointaboutapplyingasymmetryoperaDonisthat,onceithasbeendone,youcannottellthatanythinghaschanged.Inotherwords,therotatedorreflectedobjectisphysicallyindisDnguishablefromwhatyoustartedwith.
• IllustraDonof3-fold,4-fold,6-foldrotaDonalsymmetry
NotethesymbolsusedtodenotethedifferentrotaDonalsymmetryelements.
EffectofSymmetry:Example
• Notehowonecanre-labeltheaxesbutleavethephysicalobject(crystal)unchanged.
• Whichsymmetryoperatorwasapplied(fromO(432))?
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[100]
[100][010] [010][001]
[001]
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StereographicprojecDonsofsymmetryelementsandgeneralpolesinthecubicpointgroupswithHermann-MauguinandSchoenfliesdesignaDons.Notethepresenceoffourtriadsymmetryelementsinallthesegroupson<111>.Cubicmetalsmostlyfallunder. Groups:
mathemaDcalconcept,veryusefulforsymmetry
m3m
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SampleSymmetry
Torsion,shear:Monoclinic,2.
Rolling,planestraincompression,mmm.
Axisymmetric:C∞Otherwise,triclinic.
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FundamentalZone• Thefundamentalzone(orasymmetricunit)istheporDonorsubsetof
orientaDonspacewithinwhicheachorientaDon(ormisorientaDon,whenwelaterdiscussgrainboundaries)isdescribedbyasingle,uniquepoint.
• ThefundamentalzoneistheminimumamountoforientaDonspacerequiredtodescribeallorientaDons.
• Example:thestandardstereographictriangle(SST)fordirecDonsincubiccrystals.
• Thesizeofthefundamentalzonedependsontheamountofsymmetrypresentinbothcrystalandsamplespace.Moresymmetry⇒smallerfundamentalzone.
• NotethatinEulerspace,the90x90x90°regiontypicallyusedforcubic[crystal]+orthorhombic[sample]symmetryisnotafundamentalzonebecauseitcontains3copiesoftheactualzone!
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SymmetryIssues• Crystalsymmetryoperatesinaframea<achedtothecrystalaxes.
• BasedonthedefiniDonofEulerangles,crystalsymmetryelementsproducerelaDonsbetweenthesecond&thirdangles.
• Samplesymmetryoperatesinaframea<achedtothesampleaxes.
• SamplesymmetryproducesrelaDonsbetweenthefirst&secondangles.
• ThecombinaDonofcrystalandsamplesymmetryiswri<enascrystal-sample,e.g.cubic-orthorhombic,orhexagonal-triclinic.
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ChoiceofSectionSize• Quad,Diadsymmetryelementsareeasytoincorporate,butTriadsarehighlyinconvenient.
• Four-foldrotaDonelements(andmirrorsintheorthorhombicgroup)areusedtolimitthethird,φ2,(first,φ1)anglerangeto0-90°.
• Secondangle,Φ,hasrange0-90°(diffracDonaddsacenterofsymmetry).
28 SectionSizesCrystal-Sample
• Cubic-Orthorhombic:0≤φ1≤90°,0≤Φ≤90°,0≤φ2≤90°
• Cubic-Monoclinic:0≤φ1≤180°,0≤Φ≤90°,0≤φ2≤90°
• Cubic-Triclinic:0≤φ1≤360°,0≤Φ≤90°,0≤φ2≤90°
• But,theselimitsdonotdelineateafundamentalzone.
29 φ2
Φ
φ1
Takeapoint,e.g.“B”;operateonitwiththe3-foldrotaDonaxis(bluetriad);thesetofpointsrelatedbythetriadareB,B’,B’’,withB’’’beingthesamepointasB.Thepointis,thatasyouoperateonapoint(orientaDon)withasymmetryoperaDon,ingeneralalltheEulerangleschange.
Pointsrelatedbytriadsymmetryelementon<111>(triclinic
samplesymmetry)
[Bunge]
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Effectof3-foldaxis
sectioninφ1cutsthroughmorethanonesubspace
[Bunge]
RegionsI,IIandIIIarerelatedbythetriadcrystalsymmetryelement,i.e.120°about<111>,combinedwithsamplesymmetry.
Anglesmeasuredinradians
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Exampleof3-foldsymmetryThe“S”component,{123}<634>hasangles{59,37,63}also{27,58,18},{53,74,34}andoccursinthreerelatedlocaDonsinEulerspace.10°sca<ershownaboutcomponent;shapeisnotsphericalbecausethevolumeelementsizevariesassin(Φ).RegionsI,IIandIIIarerelatedbythetriadcrystalsymmetryelement,i.e.120°about<111>,combinedwithsamplesymmetry.
[Randle&Engler,Xig.5.7]
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Scomponent
inφ2sections
RegionsI,IIandIIIarerelatedbythetriadsymmetryelement,i.e.120°about<111>.10°sca<ershownabouttheScomponent,sothateachofthe3equivalentposiDonsiscross-secDonedinmulDplesecDons.
[Randle&Engler,Xig.5.7]
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OrthorhombicSampleSymmetry(mmm)RelationshipsinEuler
Spaceφ1=0° 180° 270° 360°90°
Φ
diad
‘mirror’‘mirror’
2-foldscrewaxischangesφ2byπΦ=180°
Note:thisslideillustrateshowthesetof3diads(+idenDty)insamplespaceoperateonagivenpoint.TherelaDonshiplabeledas‘mirror’isreallyadiadthatactslikea2-foldscrewaxisinEulerspace.
35 CrystalSymmetryRelationships(432)inEulerSpace
φ2=0° 180° 270° 360°90°
Φ
4-foldaxis
3-foldaxis
Note:pointsrelatedbytriad(3-fold)havedifferentφ1values
Other4-fold,2-foldaxis:actonφ1also
Φ=180°
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Howmanyequivalentpoints?• Forcubic-orthorhombiccrystal+samplesymmetry,weusea
range90°x90°x90°forthethreeangles,givingavolumeof90°2(orπ2/4inradians).
• Inthe(reduced)spacethereare3equivalentpointsforeachorientaSon(texturecomponent).Bothsampleandcrystalsymmetriesmustbecombinedtogethertofindthesesets.
• IfwelookwithinthefullorientaSonspacethenthereareasmanyequivalentpointsastherearesymmetryelements.Thusforcubiccrystalsymmetrythereare24equivalentpoints;forhexagonal12etc.
• Fewer(e.g.Copper)ormore(e.g.cube)equivalentpointsforeachcomponentarefoundinthereducedspaceifthethecomponentcoincideswithoneofthesymmetryelements.
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VolumeofOrientationSpace• O(432)has24operators(i.e.order=24);O(222)has4
operators(i.e.order=4):whynotdividethevolumeofEulerspace(8π2,or,360°x180°x360°)by24x4=96togetπ2/12(or,90°x30°x90°)?
• Answer:weleaveoutatriadaxis(becauseoftheawkwardshapesthatitwouldgiveus),sowedivideby8x4=32togetπ2/4(90°x90°x90°).
• ThisisanillustraDonofgrouptheoryinacDon.EachsetofsymmetryoperatorsdividesuptheorientaDonspacebyafactorequaltothenumberofelementsinthegroup.
• Thereasonis,essenDally,aquesDonofcounDng:eachpointinonezonehasexactlyonepointinanotherzonerelatedbyagivenoperator.
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Grouptheoryapproach• Again,thisisanillustraDonofgrouptheoryinacDon.Each
setofsymmetryoperatorsdividesuptheorientaDonspacebyafactorequaltothenumberofelementsinthegroup.
• Crystalsymmetry:acombinaDonof4-and2-foldcrystalaxes(2x4=8elements)reducetherangeofΦfromπtoπ/2,andφ2from2πtoπ/2.
• Samplesymmetry:the2-foldsampleaxes(4elementsinthegroup)reducetherangeofφ1from2πtoπ/2.
• Volumeof{0≤φ1,Φ,φ2≤π/2}isπ2/4.• Thereasonis,essenDally,aquesDonofcounDng:eachpoint
inonezonehasexactlyonepointinanotherzonerelatedbyagivenoperator.
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SpecialPoints,PartialFibers
Copper: !2!Brass: !3!S: ! !3!Goss: !3!Cube: !8!Dillamore:2!
Humphreys&Hatherly
No.ofpointsinthe90x90x90°space
WhythisvariaDon?Pointsthatfallontheedgemayappearmore,orfewerDmesthanthestandardcountof3.
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SampleSymmetryRelationshipsinEulerSpace:specialpoints
φ1=0° 180° 270° 360°90°
Φ
diad
diaddiad
Cubeliesonthecorners
Copper,Brass,Gosslieonanedge,sothattheycoincidewithasymmetryelement
Φ=90°
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3DViewsa)Brassb)Copperc)Sd)Gosse)Cubef)combinedtexture1:{35,45,90},Brass,2:{55,90,45},Brass3:{90,35,45},Copper,4:{39,66,27},Copper5:{59,37,63},S,6:{27,58,18},S,7:{53,75,34},S8:{90,90,45},Goss9:{0,0,0},cube*10:{45,0,0},rotatedcube*Notethatthecubeexistsasalinebetween(0,0,90)and(90,0,0)becauseofthelineardependenceofthe1stand3rdangleswhenthe2ndangle=0.
FigurecourtesyofJae-hyungCho
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SpecialPoints:Explanations• Pointscoincidentwithsymmetryaxesmayalsohave
equivalentpoints,o_enontheedge.Cube:shouldbeasinglepoint,buteachcornerisequivalentandvisible.
• Goss,Brass:asinglepointbecomes3becauseitisontheφ2=0plane.
• Copper:2pointsbecauseonepointremainsintheinteriorbutanotheroccursonaface;alsotheDillamoreorientaDon.
• NoteforlateraboutvolumefracDons:althoughthevolumesenclosedbythe12°capture(misorientaDon)distanceshowninthefigurevarywiththe2ndeulerangle,tofirstorderitisthesymmetryplanesthatcontrolthevolumefracDons.SoS,forexample,has3complete“blobs”whereasGosshasonly3x¼andsowillcontainonly~1/4ofthevolumefracDonofS,basedonarandom(uniform)texture.
44 Table 4.F.2. fcc Rolling Texture Components: Euler Angles and Indices
Name Indices Bunge(ϕ1,Φ,ϕ2)RD= 1
Kocks(ψ,Θ,φ)RD= 1
Bunge(ϕ1,Φ,ϕ2)RD= 2
Kocks(ψ,Θ,φ)RD= 2
copper/1st var.
{112}〈111̄〉 40, 65, 26 50, 65, 26 50, 65, 64 39, 66, 63
copper/2nd var.
{112}〈111̄〉 90, 35, 45 0, 35, 45 0, 35, 45 90, 35, 45
S3* {123}〈634̄〉 59, 37, 27 31, 37, 27 31, 37, 63 59, 37, 63S/ 1st var. (312)<0 2 1> 32, 58, 18 58, 58, 18 26, 37, 27 64, 37, 27S/ 2nd var. (312)<0 2 1> 48, 75, 34 42, 75,34 42, 75, 56 48, 75, 56S/ 3rd var. (312)<0 2 1> 64, 37, 63 26, 37, 63 58, 58, 72 32, 58, 72brass/1st var.
{110}〈1̄12〉 35, 45, 0 55, 45, 0 55, 45, 0 35, 45, 0
brass/2nd var.
{110}〈1̄12〉 55, 90, 45 35, 90, 45 35, 90, 45 55, 90, 45
brass/3rd var.
{110}〈1̄12〉 35, 45, 90 55, 45, 90 55, 45, 90 35, 45, 90
Taylor {4 4 11}〈11 11 8̄〉 42, 71, 20 48, 71, 20 48, 71, 70 42, 71, 70Taylor/2nd var.
{4 4 11}〈11 11 8̄〉 90, 27, 45 0, 27, 45 0, 27, 45 90, 27, 45
Goss/1st var.
{110}〈001〉 0, 45, 0 90, 45, 0 90, 45, 0 0, 45, 0
Goss/2nd var.
{110}〈001〉 90, 90, 45 0, 90, 45 0, 90, 45 90, 90, 45
Goss/3rd var.
{110}〈001〉 0, 45, 90 90, 45, 90 90, 45, 90 0, 45, 90
[Kocks,Tomé,Wenk]
45
Meaningof“Variants”• Theexistenceofvariantsofagiventexturecomponentisa
consequenceof(staDsDcal)samplesymmetry.• IfonepermutestheMillerindicesforagivencomponent
(forcubics,onecanchangethesignandorder,butnotthesetofdigits),thendifferentvaluesoftheEuleranglesarefoundforeachpermutaDon.
• Ifapolefigureisplo<edofallthevariants,oneobservesanumberofphysicallydisDnctorientaDons,whicharerelatedtoeachotherbysymmetryoperators(diads,typically)fixedinthesampleframeofreference.
• EachphysicallydisDnctorientaDonisa“variant”.ThenumberofvariantslisteddependsonthechoiceofsizeofEulerspace(typically90x90x90°)andthealignmentofthecomponentwithrespecttothesamplesymmetry.
46
Part3:QuantitativeTreatmentofSymmetry
• InsecDon,wedescribethemethodsfordescribingsymmetryoperaDonsasrotaDonmatricesandhowtoapplythemtotexturecomponents,alsoexpressedasmatrices.
• NotaDon:orientaDon:g(crystal)symmetryoperator:OC(sample)symmetryoperator:OS
47
Rotations:deWinitions• RotaDonalsymmetryelementsexistwheneveryoucan
rotateaphysicalobjectandresultisindisDnguishablefromwhatyoustartedoutwith.
• RotaDonscanbeexpressedinasimplemathemaDcalformasunimodularmatrices(or,orthogonalmatrices),o_enwithelementsthatareusuallyeitheroneorzero(butnotalways!).Eachrowandeachcolumnhasunitlength.
• Whenrepresentedasmatrices,theinverseofarotaDonisequaltothetransposeofthematrix.
• RotaDonsaretransformaDonsofthefirstkind;determinant=+1.
• ReflecDons(notneededhere)aretransformaDonsofthesecondkind;determinant=-1.
• CrystalsymmetryalsocaninvolvetranslaDonsbutthesearenotincludedinthistreatment.
48
RotationMatrixfromAxis-AnglePair
€
gij = δij cosθ + rirj 1− cosθ( )+ εijkrk sinθ
k=1,3∑
=
cosθ + u2 1− cosθ( ) uv 1− cosθ( ) + w sinθ uw 1− cosθ( ) − v sinθuv 1− cosθ( ) − w sinθ cosθ + v 2 1− cosθ( ) vw 1− cosθ( ) + usinθuw 1− cosθ( ) + v sinθ vw 1− cosθ( ) − usinθ cosθ + w2 1− cosθ( )
'
(
) ) )
*
+
, , ,
Wri<enoutasacomplete3x3matrix:
49
SymmetryOperatorexamples• Diadonz:[uvw]=[001],θ=180°-subsDtutethevaluesofuvwandangleintotheformula
• 4-foldonx:[uvw]=[100]θ=90°
€
gij =
cos180 + 02 1− cos180( ) 0*0 1− cos180( ) +1*sin180 0*1 1− cos180( ) − 0sin1800*0 1− cos180( ) − w sin180 cos180 + 02 1− cos180( ) 0*1 1− cos180( ) + 0sin1800*1 1− cos180( ) + 0sin180 0*1 1− cos180( ) − 0sin180 cos180 +12 1− cos180( )
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'
( ( (
=
−1 0 00 −1 00 0 1
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( ( (
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gij =
cos90 +12 1− cos90( ) 1*0 1− cos90( ) + w sin90 0*1 1− cos90( ) − 0sin900*1 1− cos90( ) − 0sin90 cos90 + 02 1− cos90( ) 1*0 1− cos90( ) +1sin900*1 1− cos90( ) + 0sin90 0*0 1− cos90( ) −1sin90 cos90 + 02 1− cos90( )
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=
1 0 00 0 10 −1 0
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50
-
Matrixrepresentationoftherotationpointgroups
Whatisagroup?Agroupisasetofobjectsthatformaclosedset:ifyoucombineanytwoofthemtogether,theresultissimplyadifferentmemberofthatsamegroupofobjects.RotaDonsinagivenpointgroupformclosedsets-tryitforyourself!
Note:the3rdmatrixinthe1stcolumn(x-diad)ismissinga“-”onthe33element;thisiscorrectedinthisslide.Also,inthe2ndfromthebo<om,lastcolumn:the33elementshouldbe+1,not-1.Insomeversionsofthebook,inthelastmatrix(bo<omrightcorner)the33elementisincorrectlygivenas-1;herethe+1iscorrect.
Kocks,Tomé,Wenk:Ch.1TableII
The 4 operators enclosed in orange boxes are also the 222 point group, appropriate to orthorhombic symmetry
51 Nomenclatureforrotationelements
• Ingeneral,thenotaDonidenDfiestheaxisaboutwhichtherotaDonisperformed.
• Thusa2-foldaxis(180°rotaDon)aboutthez-axisisknownasaz-diad,orC2z,orL0012
• Triad(120°rotaDon)about[111]asa111-triad,or,120°-<111>,or,L1113etc.
• Apointgroupiswri<enasO(432),forexample,wheretheentryintheparenthesesindicatesthesymmetry.
52
Howtouseasymmetryoperator?1. ConvertMillerindicesthatrepresentanorientaDonortexture
componenttoa(orientaDon)matrix.2. PerformmatrixmulDplicaDonwiththesymmetryoperator,Oc,
andtheorientaDonmatrix,g,toobtaintheneworientaDon(matrix),g’.Becarefultogettheordercorrect!Forthestandardcoordinate/axistransformaDonusedhere,thecrystalsymmetryoperatoralwaysle_-mulDplies(pre-mulDplies)theorientaDon.SincetheorientaDonmatrixconvertsfromsampletocrystalaxes,youcanthinkofapplyingcrystalsymmetryaYertransformingaquanDtyintothecrystalframe.
g’=OCg3. ConvertthematrixbacktoMillerindices.4. Thetwosetsofindicesrepresent(forcrystalsymmetry)
indisDnguishableobjects.
53
Example
Goss:(011)[100]:=
1 0 00 1
212
0 − 12
12
"
#
$$$$$$
%
&
''''''
−1 0 00 −1 00 0 1
"
#
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'''
−1 0 00 − 1
2− 1
20 − 1
212
"
#
$$$$$$
%
&
''''''
Samplesymmetry:rightmulDply(post-mulDply)thematrix.
g
g’
gOC
g’=OCg
whichis(0-11)[-100]
Pre-mulDplybyz-diad: 1 0 00 1
212
0 − 12
12
"
#
$$$$$$
%
&
''''''
54
CrystalsymmetryO(432)
actingonthe(231)[3-46]Scomponent
0
40
80
120
160
0 50 100 150 200 250 300 350
S_xtal_symm
52
232 232
52
121
152
52
301
332
52
232 232
301
121
152
332
152
301
121
152
301
332332
121
Φ
φ2
φ1 values noted
Notethatall24variantsarepresent
Homeworkexercise:youcanmakethissameplotbyusing,e.g.,MatlabtocomputethematrixofeachsymmetricallyequivalentorientaDonandthenconverDngeachnewmatrixtoEulerangles;thenuse“sca<er3”toplotin3D.
Eulerangles:(52.9,74.5,33.7)
55
OrderofMatrices• AssumethatweareusingthestandardaxistransformaSon(passiverotaSon)definiDonoforientaDon(asfound,e.g.inBunge’sbook).
• Orderdependsonwhethercrystalorsamplesymmetryelementsareapplied.
• Foranoperatorinthecrystalsystem,Oxtal,theoperatorpre-mulDpliestheorientaDonmatrix.
• Thinkofthesequenceasfirsttransformintocrystalcoordinates,thenapplycrystalsymmetryonceyouareincrystalcoordinates.
• Forsampleoperator,Osample,post-mulDplytheorientaDonmatrix.
56
SymmetryRelationships• Notethattheresultofapplyinganyavailableoperatorisequivalentto
(physicallyindisDnguishableinthecaseofcrystalsymmetry)fromthestarDngconfiguraDon(notmathemaDcallyequalto!).
• Also,ifyouapplyasamplesymmetryoperator,theresultisgenerallyphysicallydifferentfromthestarDngposiDon.Why?!BecausethesamplesymmetryisonlyastaSsScalsymmetry,notanexact,physicalsymmetry.TwoorientaDonsrelatedviaasamplesymmetryarephysicallydisDnct(bycontrasttocrystalsymmetry).
• DonotconfusethiswiththestandardexpressionforthetransformaDonofasecondranktensor:T’=OTOT
€
" g = OcrystalgOsample=← → % g
NB:ifonewritesanorientaDonasanacSverotaSon(asinconDnuummechanics),thentheorderofapplicaDonofsymmetryoperatorsisreversed:premulDplybysample,andpostmulDplybycrystalsymmetry!
57
Symmetry:How-to• Howtofindallthesymmetricallyequivalentpoints?• ConvertthecomponentofinteresttomatrixnotaDon.• Makealistofallthesymmetryoperatorsinmatrixform(24forcubiccrystal
symmetryor12forhexagonalcrystalsymmetry,and4fororthorhombicsamplesymmetry).Thisisthesamelistofoperatorsshownas3x3matricesintheTablequotedfromtheKocksbook,slide35inthisset.
• Crystalsymmetry:idenDty(1),plus90/180/270°about<100>(9),plus180°about<110>(6),plus120/240°about<111>(8).
• Samplesymmetry:idenDty,plus180°aboutRD/TD/ND(4).• Loopthrougheachsymmetryoperatorinturn,withseparateloopsfor
sampleandcrystalsymmetry.• Foreachresult,convertthematrixtoEulerangles.• Howcanyoubesurethatyouhaveappliedtheoperatorscorrectly?Answer:
makeapolefigureofthesetofsymmetricallyrelatedorientaDons.Crystalsymmetryrelatedpointsmustplotontopofoneanotherwhereassamplesymmetryrelatedpointsgiveriseto(ingeneral)mulDplesetsofpoints,relatedbythesamplesymmetrythatshouldbeevidentinthepolefigure.
CrystalSymmetryCorrectlyApplied• IfyoustartwiththeGossorientaDonandapplycrystal
symmetrybyle_-mulDplying,youshouldobtainpolefigureslikethis.TheapplicaDonofcrystalsymmetrydidnotproduceanyneworientaDonsasfarasthepolefigureisconcerned.Notethatx(//RD)pointsrightinthisexample.
58
PlotscourtesyofVahidTari,2011
CrystalSymmetryIncorrectlyApplied• IfyoustartwiththeGossorientaDonandapplycrystal
symmetrybyright-mulDplying,youshouldobtainpolefigureslikethis.TheapplicaDonofcrystalsymmetrydoesproduceneworientaDonsinthepolefiguresbutthisincorrect.TheresultofapplyingcrystalsymmetrymustbeindisDnguishablefromtheiniDalstate.Notethatxpointsrightinthisexample.
59
PlotscourtesyofVahidTari,2011
TextureComponentVariants• VariantsofagiventexturecomponentshareMillerindicesthatarethesame
exceptforwhatevervariaDonsareallowedbycrystalsymmetry.ThisresultsinorientaDonsthatareusually,butnotinvariably,differenti.e.havefinitemisorientaDonsbetweenthem.
• Toobtainasetofvariants,oneappliestheappropriatesetofsamplesymmetryoperatorstoasingleorientaDonthatdefinesthecomponent,e.g.fromapairofMillerindicesforhkl//ND,uvw//RD.Fororthorhombicsamplesymmetry,forexample,{Osample}=O(222)whichhasfouroperators,sothereareamaximumoffourvariants.
• Asaconsequenceofthewaythateachcomponentalignswiththesamplesymmetryoperators,thecubeandGosscomponentshaveonlyonevariant,thecopperandbrasshavetwo,whereastheScomponenthasallfourvariants.
60
g{ }variants = g Osample{ }
61
Summary• SymmetryoperatorshavebeenexplainedintermsofrotaDonmatrices,withexamplesofhowtoconstructthemfromtheaxis-angledescripDons.
• TheeffectofsymmetryontherangeofEuleranglesneeded,andtheshapeoftheplo�ngregion.
• TheparDculareffectofsymmetryoncertainnamedtexturecomponentsfoundinrolledfccmetalshasbeendescribed.
• Inlaterlectures,wewillseehowtoperformthesameoperaDonsbutwithoronRodriguesvectorsandquaternions.
62
SupplementalSlides• Thefollowingslidesprovide:• DetailsoftherangeofEulerangles,andtheshapeoftheplo�ngspacerequiredforCODs(crystalliteorientaDondistribuDons)orSODs(sampleorientaDondistribuDons)asafuncDonofthecrystalsymmetry;
• AddiDonalinformaDonaboutthedetailsofhowsymmetryelementsrelatedifferentlocaDonsinEulerspace.
63
•SincecrystalsymmetryoperatorsarecloselylinkedtolowindexdirecDons,itishelpfultoconvertaxis-angledescripDonstomatricesandviceversa.•TherotaDoncanbeconvertedtoamatrix,g,(passiverotaDon)bythefollowingexpression,whereδistheKroneckerdelta,θistherotaDonangle,ristherotaDonaxis,andεisthepermutaDontensor.
€
gij = δij cosθ + rirj 1− cosθ( )+ εijkrk sinθ
k=1,3∑
AxisTransformationfromAxis-AnglePair
Comparewithactiverotationmatrix!24
A rotation is commonly written as ( ,θ) or as (n,ω). The figure illustrates the effect of a rotation about an arbitrary axis, OQ (equivalent to and n) through an angle α (equivalent to θ and ω).
ˆ r
ˆ r
gij = δ ij cosθ − eijknk sinθ
+ (1− cosθ)ninj(This is an active rotation: apassive rotation ≡ axistransformation)
Rotations (Active): Axis- Angle Pair
64
Geometryof{hkl}<uvw>
e1//[uvw]^
e’1^
e2//t^
e’2^
e3//(hkl)^e’3
^
^
[001][010]
[100]
MillerindexnotaDonoftexturecomponentspecifiesdirecDoncosinesofcrystaldirecDons//tosampleaxes.Formthesecondaxisfromthecross-productofthe3rdand1staxes.
SampletoCrystal(primed)
t=hklxuvwObj/notationAxisTransformationMatrixEulerAnglesComponents
65
Matrix,MillerIndices
• ThegeneralRotaDonMatrix,a,canberepresentedasinthefollowing:
• HeretheRowsarethedirecDoncosinesforthe3crystalaxes,[100],[010],and[001]expressedinthesamplecoordinatesystem(polefigure).
[100]xtaldirection
[010]xtaldirection
[001]xtaldirection
€
a11 a12 a13a21 a22 a23a31 a32 a33
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Obj/notationAxisTransformationMatrixEulerAnglesComponents
66
Matrix,MillerIndices
• Thecolumnsrepresentcomponentsofthreeotherunitvectors:
[uvw]≡RD TD ND≡(hkl)
€
a11 a12 a13a21 a22 a23a31 a32 a33
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Obj/notationAxisTransformationMatrixEulerAnglesComponents
• HeretheColumnsarethedirecDoncosines(i.e.hkloruvw)forthesampleaxes,RD,TDandNormaldirecDonsexpressedinthecrystalcoordinatesystem.Comparetoinversepolefigures.
67
CrystalSymmetryElemente.g.rotationon[001](associatedwithφ2)
SampleSymmetryElemente.g.diadonND
(associatedwithφ1)
[Bunge]
68
Table of Effect of Symmetry Elements on Euler Angles
Symmetry Element Bunge Symm-etric
(Kocks)
2-fold axis on Sample X π-φ1 π-Φ φ2±π −Ψ π-Θ φ±π2-fold axis on Sample Y -φ1 π-Φ φ2±π π-Ψ π-Θ φ±π2-fold axis on Sample Z φ1-π Φ φ2 Ψ±π Θ φ
2-fold axis on Crystal x φ1±π π-Φ π-φ2 Ψ±π π-Θ -φ2-fold axis on Crystal y φ1±π π-Φ −φ2 Ψ±π π-Θ π-φ2-fold axis on Crystal z φ1 Φ φ2±π Ψ Θ φ±π3-fold axis on Crystal z φ1 Φ φ2±2π/3 Ψ Θ φ±2π/34-fold axis on Crystal z φ1 Φ φ2±π/2 Ψ Θ φ±π/26-fold axis on Crystal z φ1 Φ φ2±π/3 Ψ Θ φ±π/3
[Kocks]
Thesearesimplecases:seedetailedchartsattheendofthissetofslides
69
Othersymmetryoperators• Symmetryoperatorsofthesecondkind:theseoperatorsincludetheinversioncenterandmirrors;determinant=-1.
• Theinversion(=centerofsymmetry)simplyreversesanyvectorsothat(x,y,z)->(-x,-y,-z).
• Mirrorsoperatethroughamirroraxis.Thusanx-mirrorisamirrorintheplanex=0andhastheeffect(x,y,z)->(-x,y,z).
70 Examplesofsymmetryoperators
• Diadonz:(1stkind)
• Mirroronx:(2ndkind)
−1 0 00 1 00 0 1
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−1 0 00 −1 00 0 1
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−1 0 00 −1 00 0 −1
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InversionCenter:(2ndkind)
71
Howmanyequivalentpoints?• EachsymmetryoperatorrelatesapairofpointsinorientaDon(Euler)space.
• ThereforeeachoperatordividestheavailablespacebyafactoroftheorderoftherotaDonaxis.Infact,theorderofgroupissignificant.Iftherearefoursymmetryoperatorsinthegroup,thenthesizeoforientaDonspaceisdecreasedbyfour.
• ThissuggeststhattheorientaDonspaceissmallerthanthegeneralspacebyafactorequaltothenumberofgeneralpoles.
76
Determinantofamatrix• MulDplyeachsetofthreecoefficientstakenalonga
diagonal:tople_tobo<omrightareposiDve,bo<omle_totoprightnegaDve.
• |a|=a11a22a33+a12a23a31+a13a21a32-a13a22a31-a12a21a33-a11a32a23=εi1i2…inai11ai22…aiNN
a11 a12 a13a21 a22 a23a31 a32 a33
!
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+ -
77
SymmetryandProperties• Forlater:whenyouuseamaterialproperty(ofasingle
crystal,forexample)toconnecttwophysicalquanDDes,thenapplyingsymmetrymeansthattheresultisunchanged.Inthiscasethereisanequality.Thisequalityallowsustodecreasethenumberofindependentcoefficientsrequiredtodescribeananisotropicproperty(Nye).
78
Anisotropy• GivenanorientaDondistribuDon,f(g),onecanwritethe
followingforanytensorpropertyorquanDty,t,wheretherangeofintegraDonisoverthefundamentalzoneofphysicallydisDnguishableorientaDons,SO(3)/G.
• “SO(3)”meansallpossibleproperrotaDonsin3Dspace(butnotreflecDons);“G”meanstheset(group)ofsymmetryoperators,e.g.(432)fortheproperrotaDonsinthecubicsystem;SO(3)/GmeansthespaceofrotaDonsdividedbythesymmetrygroup.
t = t g( ) f g( )dgSO 3( ) / G∫
79
Homework• Thisdescribesthepartofthehomework(Hwk3)thatdealswithlearninghowtoapply
symmetryoperatorstocomponentsandfindallthesymmetricallyrelatedposiDonsinEulerspace.– A.Writethesymmetryoperatorsforthecubiccrystalsymmetry(pointgroup432)asmatricesintoafile(orasanarrayina
Matlabscript).Itissensibletoputthreenumbersonaline,sothattheappearanceofthenumbersissimilartothewayinwhicha3x3matrixiswri<eninabook.Youcansimplycopywhatwasgivenintheslides(takenfromtheKocksbook).Matlabexamples,withtheIDoftheoperatorwri<enasthe3rdindex:e(:,:,1)=[100;010;001];e(:,:,2)=[100;0-10;00-1];etc.
– [AlternaDvely,youcanworkoutwhateachmatrixisbasedontheactualsymmetryoperator.Thisismoreworkbutwillshowyoumoreofwhatisbehindthem.]
– B.Writethesymmetryoperatorsfortheorthorhombicsamplesymmetry(pointgroup222)asmatricesintoaseparatefile(orasanarrayinaMatlabscript).
– C.Writeacomputercodethatreadsinthetwosetsofsymmetryoperators(cubiccrystal,asksforanorientaDonspecifiedas(six)Millerindices,(h,k,l)[u,v,w],andcalculateseachneworientaDon,whichshouldbewri<enoutasEulerangles(meaning,converttheresult,whichisamatrix,backtoEulerangles).NotethattheidenDtyoperatorisalwaysincludeasthefirstsymmetryoperator.So,evenifyouapplynosymmetry,intermsofloopsinyourprogram,yougoatleastoncethrougheachloopwherethefirstDmethroughisapplyingtheidenDtyoperator(onesonthediagonal,zeroselsewhere).
– D.Listalltheequivalentpointsfor{123}<63-4>fortriclinic(meaning,nosamplesymmetry).IneachlisDng,idenDfythepointsthatfallintothe90x90x90regiontypicallyusedforplo�ng.
– E.Listalltheequivalentpointsfor{123}<63-4>formonoclinic(useonlytheND-diadoperator,i.e.180°aboutthesamplez-axis).IneachlisDng,idenDfythepointsthatfallintothe90x90x90regiontypicallyusedforplo�ng.
– F.Listalltheequivalentpointsfor{123}<63-4>fororthorhombicsamplesymmetries(useall3diadsinaddiDontotheidenDty).IneachlisDng,idenDfythepointsthatfallintothe90x90x90regiontypicallyusedforplo�ng.
– G.Repeat3fabovefortheCoppercomponent,(112)[11-1].– H.Howmanydifferentpointsdoyoufindforeachofthethreesamplesymmetries?– I.Howmanypointsfallwithinthe90x90x90regionthatwetypicallyuseforplo�ngorientaDondistribuDons?
• Studentsmaycodetheprobleminanyconvenientlanguage(Excel,C++,Pascal….)butarestronglyencouragedtodotheexercisesinMATLAB:beverycarefuloftheorderinwhichyouapplythesymmetryoperators!