Crystal Structure

Module 3
Crystal structure & atomic packing
Lecture 3
Crystal structure & atomic packing
NPTELPhaseII:IITKharagpur:Prof.R.N.Ghosh,DeptofMetallurgicalandMaterialsEngineering||
Keywords:PointLattice,unitcell,latticeparameter,crystalplanes&direction,Miller
indices,commoncrystalstructureofmetals,atomicpacking,closepackedplanes,packing
sequence,interstitialsites,
Introduction
Metals are crystalline although they do not exhibit well developed crystal faces like
inorganic compounds. Most metals we use are made of several crystals having different
orientations. These areseparated by irregular boundaries. Properties of metalsare strong
function of its crystal structure and orientation. This depends on the transformation
processesthemetalundergoesrightfromsolidificationandsubsequentshaping&treating
stepsitpassesthroughbeforebeingputtouse.Thereforeinordertounderstand&predict
performanceofmetallicmaterialitisnecessarytohavesomeideaaboutitscrystalstructure
&orientation.Thismodulegivesabroadoverviewofrelevantportionsofcrystalstructure&
orientationthatwouldhelpyouunderstandthebasicconceptsofphysicalmetallurgy.
Pointlattice&unitcell
Atoms in crystals are arranged in a periodic fashion. Their locations are represented with
thehelpofaregulararrayofpointsinspacecalledpointlattice.Thisconsistsofanumberof
pointsarrangedinsuchafashionin3Dthateverypointhasidenticalsurrounding.Figure1
representssuchanarray.Thesmallestbuildingblockofthisarrayconsistingofeightpoints
iscalledunitcell.Thecelliscompletelydefinedbythelengthofitsthreeedgesandtheir
subtended angles. This is illustrated in figure 2. These are: a, b, c (denoting the edges) &
(denotinganglesbetweentheedgescalledcrystalaxes)arecommonlyknownas
latticeparameters.
Figure 1: the top left hand corner shows the smallest building block which if arranged in three
directionsasshownintoprighthandcornerwouldgenerateanaregulararrayofpointsasshownin
bottomlefthandcorner.Thisisknownaspointlattice.
Figure2:Toplefthandcornershowsthesmallestbuildingblockofapointlattice.Thethreearrows
indicatethreeaxesnameda,b,c.Cellshavingpointsonlyatitscorneriscalledprimitivelattice.A
cornerofthecellisequallysharedby8neighboringcells.Sincethereareeightcornersinaunitcell
numberoflatticepointperunitcellNp=1.Thesketchesat thebottomshowspossibleadditional
locationsoflatticepointsinthecaseofsimplecubiclatticewherea=b=cand
=90.
In addition to the points at the corner of the cells it is possible to place additional points
withoutviolatingthedefinitionofpointlattice.Thesearebodycenter,basecentreandface
centre.Thebottomrowoffigure2showstwomoreunitcellswithadditionalpointsmarked
byblacksolidspheres.Considerthebodycenteredcubiccell.Ithasanadditionalpointright
at its centre. In an array this would belong exclusively to this cell. This is why number of
points/unitcellinabodycenteredlatticeNp=(1/8)x8+1=2
Problem:Showthatthenumberofpoints/unitcellinafacecenteredcubiclatticeis4.
Answer:Pointatthecenterofafaceissharedequallybytwoadjacentcells.Therearesix
facesinaunitcell.ThereforeNp=(1/8)x8+(1/2)x6=4
Figure 3: Six parameters namely lengths of the

edges (a, b, c) and the angles between axes
(
) as shown in the figure are needed to
describeaunitcellofthelattice.
Dependingontherelationsbetweentheedgesortheanglesunitcellscanhave7different
shapes each representing a specific crystalline shape. This is illustrated in the following
table.
Table1:Unitcellsrepresentingdifferenttypesofcrystals
Cubic
a=b=c
===90
Tetragonal
a=bc
===90
Hexagonal
a=bc
==120,=90
Orthorhombic
abc
===90
Rhombohedral
a=b=c
==90
Monoclinic
abc
==90
Triclinic
abc
Theunitcellslistedintable1representsprimitivecellswheretherearelatticepointsonlyat
thecornersofeachcell.Inadditiontherecanbeafewmorelatticetypewherethereare
additionalpointsatbodycentre,facecenterorbasecenterwithoutviolatingthedefinition
of point lattice. For example cubic unit cell can have two additional unit cells one with a
pointatthecenterandtheotheratfacecenters.Itispossibletorepresentallknowncrystal
structureusingsuchlattices.Thetotalnumberofpointlattice(alsoknownasBravaislattice)
is14.Fortunatelythecrystalstructureofmetalismuchsimplerincomparisontothoseof
theothercrystallinesolids.
Crystalstructureofcommonofmetals
Three most common crystal structures of metals are body centered cubic (bcc), face
centered cubic (fcc) and hexagonal close packed (hcp). In terms of point lattice these are
represented by body centered cubic lattice, face centered cubic lattice and primitive
hexagonal lattice. In the case of the first two each point represents one metal atom,
whereas in the case of hcp structure each point represents a pair of points. The way the
atomsarearrangedinthesethreeareillustratedinfigure4.Itonlyshowsthelocationof
atomsbutdoesnotrevealthewaythesearepacked.

Figure4:Showsthewaymetalatomsarearrangedinbcc,fcc&hcpcrystal.Italsoindicatesnames
ofcommonmetalshavingsuchcrystalstructure.
Theatomsareplacedinthelatticeascloselyspacedaspossible.Assumethesetobehard
spheres.Inbccstructurestheatomstoucheachotheralongitsdiagonal.Whereasinfccthe
atomstoucheachotheralongitsfacediagonal.Thisisshowninfigure5.
Figure 5: Shows the way atoms touch each other in fcc, bcc & hcp structure. In the case of hcp
structureonlyoneatomhasbeenshowninthetoplayerforreasonsexplainedlater.
Problem: Assuming atoms to be hard spheres estimate packing density (PD) of atoms in bcc
structure.
Answer:LettheradiusofatombeR.Therearetwoatomsinaunitcellhavinglatticeparameter=a.
Inabccstructureatomsoccupythe8cornersandthecenterofacube.Thenumberofatoms/unit
cell = 1+ (1/8) x 8 = 2. Atoms touch each other along the cube diagonal. Here as well the lattice
parameter represents the distance between two consecutive atoms along the edge of a cube.
Thereforethediameterofanatom=a3/2.Thepackingdensity=Netvolumeofallatomsinaunit
cell/volumeofunitcell={(2/6)(a3/2)^3/a^3}=2x33/6=0.68.Thefigurebelowwouldhelp
youunderstandthebasisofthiscalculation.
Fig 6
Figure 6: Packing density of fcc structure: There are 8 corners and 6 faces in a cube. The
numberofatoms/unitcellinfcccrystalis8x(1/8)+6x(1/2)=4.Thedistancebetweentwo
consecutive atoms along the edge of the cube is called its lattice parameter. Often it is
denoted as a. Since atoms touch each other along the face diagonal of the cube, the
diameter of an atom (assuming it to be a hard sphere) is therefore equal to (a/2). The
packingdensity=Netvolumeofallatomsinaunitcell/volumeofunitcell={(4/6)(a/2)
^3/a^3}=4x22/6=0.74.Hexagonalclosepackedstructureisalsoascloselypackedas
fcc.
Thisclearlyshowsthatthepackingdensityofbccmetalislessthanthatofhcp&fcc.Italso
gets reflected on its coordination number. The atom at the center of bcc structure has 8
nearestatomslocatedatthecornerofthecube.Bysimpleconstructioninvolvingjoiningof
atomsitispossibletoshowthatallatomsinthiscrystalhaveidenticalsurroundinghaving8
nearestneighbors.Itisalsoevidentfromfigure4.
Arrangementofatomsinaclosepackedplane:Ifyoutrytoplaceidenticalsolidspheresina
planeascloselypackedaspossibleyouwouldnoticethateachsphereissurroundedbysix
neighbors.LetthislayerbedenotedasA.Trytoplaceasecondlayerofsimilarlyarranged
atomsontopofthelayerA.Ifyouwantthemtobeascloselyspacedaspossibleallatoms
mustoccupythevalleys.Youwouldnoticethatanatominthenextlayerwouldblockoneof
thevalleyscompletelyandapartthethreenearestvalleys.LetuscallthislayerasBand
the sites which are partially blocked by the atoms as B. This would now provide two
distincttypesofvalleysforthenextlayerofatoms;theyareCandA.Ifthethirdlayerof
atoms happens to occupy site A you would get a hexagonal close packed structure.
Whereas if it occupies site C you would get a face centered cubic structure. Since each
layerispackedascloselyaspossibleboththearrangementsshouldhaveidenticalpacking
density (volume fraction occupied by hard spherical atoms). Look at the arrangement of
atomsinonehexagonalunitofanhcpcrystal.Thedistancebetweentwonearestatomsin
theclosepackedplane(saylayerA)isaandthedistancebetweentwoidenticalAlayers
ofatomsisc.Foranidealhexagonalclosepackedstructurec/aratiois1.633.Thenumber
ofnearestneighborsisacrystalisknownasitscoordinationnumber.Inanhcpstructure
eachatomintheclosepackedplaneissurroundedby6atoms.Overandabovethisithas3
atomsaboveitand3atomsbelowit.Thereforeitscoordinationnumberis12.Thepacking
sequenceofclosepackedplanesinanhcpcrystalisABABAB.
Figure7:Showshowatomscouldbearrangedinaplane.Lookatthetoplayer.Thecentralatomis
surrounded by six identical atoms. Each layer of atom is represented by different colors. Look
through the gaps between the atoms. Beneath the yellow layer only pink layer is visible through
threeofthesixgaps(valleys)andthroughtheremainingthreeyouwouldseepartlypinkandpartly
whitecolor.Thisisbecausethepinklayerblocksthreevalleyscompletelyandthreepartially.
InfacecenteredcubiccrystalclosepackedlayersarearrangedinsequenceABCABC.If
you look at the atomic arrangement at an angle other than perpendicular to the close
packedplaneyouwouldsoonrealizethattheatomsoccupythecornerandthefacecenters
ofacube.Atomstoucheachotheralongthefacediagonal.Theclosepackedplanesarethe
diagonalplanesofthecube.Thisisillustratedwithhelpoffigure7.
Idealhexagonalclosepackedstructure:Inhcpstructureatomsarearrangedinasequence
ABABAB. The packing is as dense as in fcc. Along the close packed plane the distance
between atom is a. Therefore c which represents the distance between two identical
layersaisnolongerindependent.Inotherwordshcpstructurehasafixedc/aratio.Figure
8illustrateshowthiscanbeestimated.

Figure8:Theclosepackedlayersarerepresentedbywhite&pinkballsarrangedoneovertheother.
ThebottomlayerisAthesecondlayerisBandthethirdlayerisagainA.Toestimatec/aratio
lookattheconstructionjoiningcentersofthreeadjacentatomsp,q,r(inlayerA)withsinlayerB.
Thedistancebetweenpandr=a;whereasthedistancesandtheplanecontainingprqissu=c/2.
Notethatpqrisanequilateraltriangleandtisthemidpointofsideqr.Usingtherelationsbetween
thesidesc/acanbeshowntobeequalto1.633.Stepstodothisaregivenabove.
Ifatomsinmetalsarepackedasdescribedaboveitshouldbepossibletoderivearelation
betweenitsdensityandlatticeparameters.Thisisbasedoncertainassumptions.Theseare
as follows: i) atoms are considered to be hard sphere ii) all lattice sites are occupied by
atoms.IflatticeparameterofacubiccrystalisaandAistheatomicweightandNoisthe
Avogadro number, and n in the number of atom / unit cell, the density ( ) is given by

.Thefollowingfiguregivesillustrativecalculationforafewfccmetals.
Al
2.70
2.70
27
Ni
8.98
8.90
59
Cu
9.03
8.96
64
Pt
21.50
21.45
195
Pb
11.33
11.68
207
Figure9:Showsestimationofdensityofafewcommonmetalshavingfccstructurefromtheirlattice
parameter.Inspiteoftheassumptionsestimatesareveryclosetotheirreporteddensity.
Millerindices:systemofrepresentingcrystaldirections&plane
Sincemetalsarecrystallineanditspropertiesaredependentnotonlyonitscrystalstructure
but also the way these are arranged in solid. Therefore it is necessary to know how to
specifyorrepresentcrystaldirections,planesandtheirorientation.Millerindicesareused
to denote these. This uses crystal axes as the frame of reference. First step to find the
indices of a direction is to draw a parallel line passing through the origin. It uses three
numberseachrepresentingthenumberofstepsoneneedtomovealongthethreeaxesto
reachtheendpointfromtheorigin.Thenumbersareenclosedwithinapairofboxbrackets.
Figure 10 illustrates how crystal directions are represented by a set of such lines. An
arbitrarydirectionisoftendenotedas[uvw].
Figure10:Thelines;a,b,carethethreecrystal
axes. The distance between the grid lines on
the plane containing axes a & b are unit
distancesalongtheseaxes.Acrystaldirectionis
denoted within box bracket as shown. For
example [110] denotes a line passing from
origin. The notation gives the displacement
along the three crystal axes. Note that the
third digitwhichdenotesdisplacementalong c
axis is zero. The direction lies on the plane
containing the axes a & b. The first digit is the
displacement along the axis a and the second
digitisthedisplacementalongtheaxisb.Thisis
illustrated by red arrows. Likewise [210]

denotes two steps along a and one step along
b.
Problem:WhataretheMillerindicesofthedirectionsrepresentedbythelineA&Bshown
inthefigure10?
Answer:NotethattorepresentdirectionAyouneedtomovetwostepsagainstaxisaand
onestepalongaxisb.Movementinnegativedirectionisrepresentbyabardrawnonthe
topoftherespectivedigit.ThusAisdenotedby 210 &Bis 110
B
O
A D
Figure 11: Problem: Find the Miller indices of

the directions A, B, C, & D. The dotted lines
representlinesjoininglatticepoints.
Answer: Note three directions A, B, & C are

lines passing through origin. In case of D you
needtoimaginealineparalleltoDbutpassing
through O. A: 120 ; B: 211 ; C: 211 ;
D: 110
Notethattheindicesasdescribedaboveonlygiveanideaabouthowadirectionisaligned
withrespecttothethreecrystalaxes.Weshallbedealingmostlywithcubiclatticewhere
the axes are orthogonal. In such a case these indices denote a vector in Cartesian
. Its magnitude is
coordinate. Consider a general crystal vector denoted as:
given by | |
. There are similar expressions for every crystal other than
the cubic crystals. Interested reader can refer to books on crystallography for such
expressions.
Figure 12: Illustrates how to find the Miller

indicesofcrystalplanes.Threecrystalaxesare
denotedbya,b&c.Theplaneenclosedbyaset
ofredlinesintersectstherespectiveaxesatma,
nb&pc.Itsuggeststhatm,n&parefractions.
Howeveritneednotalwaysbeso.Thestepsto
converttheseintoMillerindicesareasfollows:
converttheinterceptsasreciprocals:
b
a
10
nexttryreducethesetointegersbymultiplying
with a suitable number say M so that
: The plane is represented as
ThefollowingtablegivesafewexamplesofhowMillerindicesaredeterminedforasetof
commonplanesincrystals.
Table2:AfewexamplesofhowtofindMillerindicesofplanes
Intercepts:m;reciprocal1/m Intercepts: 1 1 1; reciprocal Intercepts: 1 1 ; reciprocals

00;indices(100)
111;indices(111)
110;indices(110)
Problem:FindouttheMillerindicesoftheplaneswhosesidesarerepresentedbyred&
greenlineasshowninfigure10.Italsoillustratesthatallparallelplaneshaveidentical
indices.
Figure13:Indicesoftheplanewithredborder:
notethattheinterceptsontheaxesa,b,care1,
1&1.Thereforeitsindicesare 111 .
Indicesoftheplanewithgreenborder:notethat
the plane as marked is too small to find its
intercepts. This either needs to be extended or
another plane which is parallel can be
constructed. Triangle with green dotted line as
shown is one of the parallel planes intercept
withtheaxesisreadilyvisible.Itsindicesis(111)
Threemostcommoncrystalstructuresfoundinmetallicmaterialsarefcc,bccandhcp.Let
us try to find the indices of their close packed planes and directions. It would also be
interestingtofindoutthenumberofsuchplanesanddirections.
Figure14:Thisshowsthelocationofatomsin
afccstructure.(111)istheindicesofoneclose
packed plane. Two of these having identical
indicesareshownastriangles.Thereareother
similarplanesaswell.Theseare 111 , 111 ,
& 111 . Note that the plane with indices
111 isparalleltotheplane 111 .Thereare
four close packed planes. One of the close
packed directions is shown as a line with an
arrowhead.Itsindicesare[110].Youcouldtry
toarrangetheindicesasshownfortheplanes
& show that there are six possible close
packeddirections.
11
Figure15:Thisshowsthelocationsofatomsin
a bcc structure. (110) is the indices of one the
close packed planes. There are several other
similar
planes.
These
are
(011),
(101), 110 , 101 , & 011 . Note that plane
with indices 110 is parallel to the
plane 110 . Thus there are six close packed
planes. One of the close packed directions is
shownasalinewithanarrowhead.Itsindices
are [111]. You could try to arrange these as
shown for the planes & show that there are
fourpossibleindices.
Theexamplesinfigures1415showthatinacrystalthereareseveralplanesanddirections
whereatomsarearrangedinanidenticalfashion.Crystalshavingmaximumsymmetrythe
number of such planes and directions is significantly large. For example in a cubic crystal
there are 4 identical planes of type (111). A set of such planes is represented as {111}. It
includesallpossiblecombinationshavingbothpositiveandnegativeindices.Similarlyaset
ofdirectionshavingidenticalatomicarrangementsisrepresentedas<111>.
Figure16:Illustratescommonplanes&directions
inahexagonalcrystal.IfthenormalMillerindices
are used similar planes do not have similar
indices. To overcome this problem an additional
axis is used. Thus instead of using (hkl) it is
preferable to use (hkil) for planes. Likewise
direction [uvw] is replaced by [uvtw]. The fourth
indexisonlyadummy.Itcanbecalculatedusing
the expression as shown in the adjacent figure.
Notethatinahcpstructurebasalplane(0001)is
theclosepackedplaneandthereare threeclose
packed directions lying on it. Close packed
direction:[100]or[110]usingconventionalMiller
indices whereas using four indices these are
1120
2110
12
Thereasonforusingfourindicesisevidentfromtheillustrationgiveninfigure16.Interms
of conventional Miller indices (100) and 110 denote prism planes. However from the
indices it does not appear that these are similar planes. If you use four indices these
become 1010 & 1100 . They display their identical character. Likewise the pyramidal
planesintermsofconventionalMillerindicesare(101)& 111 . Althoughidenticalitdoes
notappeartobeso;whereasintermsoffourindicesthesebecome 1011 & 1011 ;both
looktobesimilar.
Summary
Inthischapterwelearntaboutcommoncrystalstructuresofmetallicmaterials;fcc,bcc&
hcp. How are the atoms arranged in the lattice? What are the relations between lattice
parameter and atomic radius? Estimation of packing density & coordination number
revealed that both fcc & hcp are equally packed whereas bcc has relatively lower packing
density.TheconceptofMillerindicesfortherepresentationofcrystalplanes&directions
has been introduced. Indices of close packed directions in the three common crystal
structuresfoundinmetalswerealsodetermined.TheneedforusingfourdigitMillerindices
forahexagonalcrystalhasbeenexplained.
Exercise:
1. Sketch an unit cell and show the following planes (a) (112) (b) (101) (c) 111 (d)
(123)
2. Find out the indices of the direction joining following points in a cubic lattice: (a)
1,1,1with1,1,2(b)1,1,1with3,2,1(c)1,1,2with3,2,1
3. Show the atomic arrangements in (111) plane of face centre cubic structure and
showthefollowingdirections 110 , 101 , 011 , 211 , 121 , 112
4. Estimate the density of platinum and lead from their lattice parameters at room
temperature. Both are FCC. Compare the theoretical density with experimental
values.Whichiscloser?Why?
Answer:
1.
c
c
(101)
111
(112)
13
2.
(123)
b
a
[001]
112
111
If the coordinate of first point is u1, v1, w1 & the

second point is u2, v2, w2 the indices of the line
joining the two points can easily be shown with
the help of the diagram on the left is [u2-u1, v2v1, w2-w1]. Line joining point 111 with 112 is
shown try others.
3.

110
In a cubic crystal a direction [uvw] lies on a plane

2
11
(hkl) then hu+kv+lw=0. Using this three close

packed direction lying on (111) are [-110], [-101]
101
& {0-11]. These are shown by firm line. Three
21
1
[112] directions are [11-2], [-211] & [1-21]. These
are shown as dotted lines.

121 011
4. The relation between density ( ) & lattice parameter (a) is given by
where n=
number of atom /unit cell, A = atomic weight & N=Avogrado number. For platinum
A=192.09, n=4 fcc, N=6.02x1023 & a=3.9239 Angstrom. On substitution = 21.45 gm/cc.
Experimental density of Pt = 21.47. For lead A=207.2, n=4 fcc, a=4.9502Angstrom. On
substitution in the expression for density = 11.35 Experimental density =11.34. The
estimationofxraydensityinbasedonassumptionsthatallsitesareoccupiedandatomsare
hard. If there are vacancies in the lattice real density should be less than xray density. If
atomsaresoftthedensityshouldbehigher.
14

Crystal Structure

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Crystal Structure

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Module 3

Crystal structure & atomic packing

Crystal structure & atomic packing

Figure 3: Six parameters namely lengths of the

illustrated by red arrows. Likewise [210]

Figure 11: Problem: Find the Miller indices of

Answer: Note three directions A, B, & C are

Figure 12: Illustrates how to find the Miller

Intercepts:m;reciprocal1/m Intercepts: 1 1 1; reciprocal Intercepts: 1 1 ; reciprocals

If the coordinate of first point is u1, v1, w1 & the

In a cubic crystal a direction [uvw] lies on a plane

(hkl) then hu+kv+lw=0. Using this three close

are shown as dotted lines.

4. The relation between density ( ) & lattice parameter (a) is given by

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