Reciprocal Lattice Part of

MATERIALS SCIENCE
& A Learner’s Guide
ENGINEERING
& AN INTRODUCTORY E-BOOK

Ewald Sphere Construction Anandh Subramaniam & Kantesh Balani

Materials Science and Engineering (MSE)
Indian Institute of Technology, Kanpur- 208016
Email: anandh@iitk.ac.in, URL: home.iitk.ac.in/~anandh
http://home.iitk.ac.in/~anandh/E-book.htm

 The concepts of reciprocal lattice, structure factor calculations (and sometimes Ewald
sphere construction) often ‘strike terror’ in the hearts of students.
 However, these concepts are not too difficult if the fundamentals are understood in 1D and
then extended to 3D.

Related topic: structure factor calculations (click here)

Related topic: X-ray Diffraction (click here)

 Reciprocal Lattice and Reciprocal Crystals Why study reciprocal lattices?
Often the concepts related to reciprocal lattice strikes terror in the minds of students. As we shall see this is not too difficult if concepts are first
understood in 1D.

 A crystal resides in real space. The diffraction pattern# resides in Reciprocal Space.
 In a diffraction experiment (powder diffraction using X-rays, selected area diffraction in a
TEM), a part of this reciprocal space is usually sampled.
 The diffraction pattern from a crystal (in Fraunhofer diffraction geometry), consists of a
periodic array of spots (sharp peaks of intensity) [1]. (Click here to know the conditions under which this is satisfied).
 From the real lattice the reciprocal lattice can be geometrically constructed. The properties
of the reciprocal lattice are ‘inverse’ of the real lattice → planes ‘far away’ in the real
crystal are closer to the origin in the reciprocal lattice.
 As a real crystal can be thought of as decoration of a lattice with motif; a reciprocal crystal
can be visualized as a Reciprocal Lattice decorated with a motif* of Intensities.
 Reciprocal Crystal = Reciprocal Lattice + Intensities as Motif*
 The reciprocal of the ‘reciprocal lattice’ is nothing but the real lattice!
 Planes in real lattice become points in reciprocal lattice and vice-versa.

 I.e. the information needed is the geometry of the lattice.

* Clearly, this is not the “crystal motif”- but a motif consisting of “Intensities”.
# The complete diffraction pattern (not the one observed in an experiment). The one observed in an experiment is a subset
of this, which can be found by the Ewald Sphere construction.
[1] The diffraction pattern can be obtained by Fourier transform of the crystal in real space.
One motivation for constructing reciprocal lattices
 In diffraction patterns (Fraunhofer geometry & under conditions listed here: (Click here to know the conditions under which this is
satisfied).) (e.g. SAD), planes are mapped as spots (ideally points). This as you will remember is the
Bragg’s viewpoint of diffraction. Hence, we would like to have a construction which maps planes in a
real crystal as points.
 Apart from the use in ‘diffraction studies’ we will see that it makes sense to use reciprocal lattice when
we are dealing with planes.
 The crystal ‘resides’ in Real Space, while the diffraction pattern ‘lives’ in Reciprocal Space.

 As the index of the plane increases

→ the interplanar spacing decreases
→ and ‘planes start to crowd’ in the real lattice (refer
figure).

 Hence, it is a ‘nice idea’ to work in reciprocal

space (i.e. work with the reciprocal lattice),
especially when dealing with planes.

As index of the plane increases, the

interplanar spacing decreases
 We will construct reciprocal lattices in 1D and 2D
before taking up a formal definition in 3D

Let us start with a one dimensional lattice and construct the reciprocal lattice

Real Lattice

O
Reciprocal Lattice

 The periodic array of points with lattice parameter ‘a’ is transformed to a reciprocal lattice with
periodicity of ‘1/a’.
 The reciprocal lattice point at a distance of 1/a from the origin (O), represents the whole set of
points (at a, 2a, 3a, 4a,….) in real space.
 The reciprocal lattice point at ‘2/a’ comes from a set of points with fractional lattice spacing a/2
(i.e. with periodicity of a/2). The lattice with periodicity of ‘a’ is a subset of this lattice with
periodicity of a/2. (Refer next slide).
How is this reciprocal lattice constructed?

 To construct the reciprocal lattice we need not ‘go outside’ the unit cell in real space! (We already
know that all the information we need about a crystal is present within the unit cell– in conjunction with translational symmetry).

 Just to get a ‘feel’ for the planes we will be dealing with in the construction of 3D reciprocal
lattices, we ‘extend’ these points perpendicular to the 1D line and treat them as ‘planes’.
Note there is only one “Miller” index in 1D
 The plane (2) has intercept at ½, plane (3) has intercept at 1/3 etc.
One unit cell
 As the index of the plane increases the interplanar spacing decreases
and the first in the setgets closer to the origin (there is overall
Real Lattice crowding).
 What do these planes with fractional indices mean?
 We have already noted the answer in the topic on Miller indices
and XRD.

Note: in 1D planes are points and have Miller indices of single digit (they have been extended into the
second dimension (as lines) for better visibility and for the reason stated above).

Each one of these points

correspond to a set of
‘planes’ in real space
Note that the indices in reciprocal
space have no brackets

Reciprocal Lattice
Note that in reciprocal space index
has NO brackets
Funda Check What do the various points (with indices 1, 2, 3, 4… etc.) represent in real space?
‘1’ represents these set of planes in reciprocal space (interplanar spacing ‘a’)

Real Lattice
a

Real Lattice

‘4’ represents these set of planes in reciprocal space (interplanar spacing a/4)

‘2’ represents these set of planes in reciprocal space (interplanar spacing a/2)

0
Reciprocal Lattice

‘1’ represents these set of planes in reciprocal space (interplanar spacing ‘a’)

‘3’ represents these set of planes in reciprocal space (interplanar spacing a/3)
Real Lattice

Note again: in 1D planes are points and have Miller indices of single digit (they have been extended into the second dimension (as lines) for better visibility and for the reason stated before).
Now let us construct some 2D reciprocal lattices
Example-1 Square lattice

Each one of these points correspond to a set

of ‘planes’ in real space
(01)
02 12 22

1
 (11) a2
a2 (10)
01 11
(21) 21
 * *
g11 *
g 21 g vectors connect
a1 b2 origin to reciprocal
lattice points

a1
* 10 20
00 b1 1
a1

The reciprocal lattice has an origin!

Overlay of real and
reciprocal lattices
Note that vectors in reciprocal
space are perpendicular to planes
in real space (as constructed!)
But do not measure distances from the figure!
Reciprocal Lattice
Example-2 Oblique lattice (parallogram)


a2
*
 b2
a1 *
b1
The reciprocal lattice

Note that vectors in reciprocal space

are perpendicular to planes in real
space (as constructed!)
But do not measure distances from the figure!
Reciprocal Lattice (3D) Properties are reciprocal to the crystal lattice
 To get the reciprocal lattice in 3D, we need 3 basis vectors.
 These are defined using the basis vectors of the crystal as below, where V is the volume of the
unit cell.
 The magnitude of the reciprocal lattice basis vector is (1/corresponding interplanar spacing).
* 1   * 1   * 1  
b1  a2  a3  b2  a3  a1  b3  a1  a2  bi is often written as ai
BASIS * *
VECTORS V V V
1 Area(OAMB ) 1
b3*  b3*   a1  a2    
V Area(OAMB )  Height of Cell OP a3
1 *   *
b 
*
3
b3 is  to a1 and a2 b3
d 001
C
P 
a2

BB
M

O A 
a1
The reciprocal lattice is created by interplanar spacings
Some properties of the reciprocal lattice and its relation to the real lattice
 A reciprocal lattice vector is  to the corresponding real lattice plane

* * * *
g hkl  h b1  k b2  l b3
 The length of a reciprocal lattice vector is the reciprocal of the spacing of the
corresponding real lattice plane

* 1
g *
hkl  g hkl 
d hkl
 Planes in the crystal become lattice points in the reciprocal lattice
 Note that this is an alternate geometrical construction of the real lattice.
 Reciprocal lattice point represents the orientation and spacing of a set of planes.
Going from the reciprocal lattice to diffraction spots in an experiment
 A Selected Area Diffraction (SAD) pattern in a TEM is similar to a section through the
reciprocal lattice (or more precisely the reciprocal crystal, wherein each reciprocal lattice
point has been decorated with a certain intensity).
 The reciprocal crystal has all the information about the atomic positions and the atomic
species (i.e. I have to look into both the positions of the points and the intensities decorating them) .

Revision+
 Reciprocal lattice* is the reciprocal of a primitive lattice and is purely geometrical
 does not deal with the intensities decorating the points.
Physics comes in from the following:
 For non-primitive cells ( lattices with additional points) and for crystals having motifs (
crystal = lattice + motif) the Reciprocal lattice points have to be weighed in with the
corresponding scattering power (|Fhkl|2) (Where F is the structure factor).
 Some of the Reciprocal lattice points go missing (or may be scaled up or down in
intensity).
 Making of Reciprocal Crystal: Reciprocal lattice decorated with a motif of scattering
power (as intensities).
 The Ewald sphere construction further can select those points which are
actually observed in a diffraction experiment.
* as considered here
The journey from the real lattice to the diffraction pattern Crystal = Lattice + Motif

To summarize: Real Lattice

Decoration of the lattice with motif

Real Crystal Diffraction Pattern

Purely Geometrical Construction Position of the diffraction spots

 RECIPROCAL LATTICE
Reciprocal Lattice
Intensity of the diffraction spots
Decoration of the reciprocal lattice with Intensities  MOTIF’ OF INTENSITIES
Structure factor calculation
Reciprocal Crystal
Ewald Sphere construction
Selection of some spots/intensities from
the reciprocal crystal Diffraction Pattern

In crystals based on a particular lattice the intensities of particular

reflections are modified  they may even go missing

Position of the diffraction spots Lattice

Intensity of the diffraction spots Motif

Making of a Reciprocal Crystal

 There are two ways of constructing the Reciprocal Crystal:

1) Construct the lattice and decorate each lattice point with appropriate intensity*.
2) Use the concept as that for the real crystal** (preferred approach).

 The above two approaches are equivalent for simple crystals (SC, BCC, FCC lattices
decorated with monoatomic motifs), but for ordered crystals the two approaches are
different (E.g. ordered CuZn, Ordered Ni3Al etc.) (as shown soon).

Real Lattice
Decorate with motif

Real Crystal Take real lattice and construct

reciprocal lattice
Use motif to compute
structure factor and hence
intensities to decorate Reciprocal Lattice
reciprocal lattice points

Reciprocal Crystal

* Point #1 has been considered to be consistent with literature– though this might be inappropriate.
** Point #2 makes reciprocal crystals equivalent in definition to real crystals
SC Examples of 3D Reciprocal Lattices weighed in with scattering power (|F|2)

Selection rule: All (hkl) allowed

In ‘simple’ cubic crystals there are No missing
reflections
+ 001 011
Single
sphere motif
101 111
Lattice = SC

000 010

100 1/a 110

a
Reciprocal Crystal = SC
SC crystal SC lattice with Intensities as the motif at each
‘reciprocal’ lattice point

Figures NOT to Scale

BCC Selection rule BCC: (h+k+l) even allowed
In BCC 100, 111, 210, etc. go missing

002 x 022
BCC crystal x x
a 202 x 222
x 011 x
Important note:
 The 100, 111, 210, etc. points in the 101
reciprocal lattice exist (as the corresponding x x
real lattice planes exist), however the
intensity decorating these points is zero. 000 x 020
x 110 x
100 missing reflection (F = 0) 200 x 220
2/a
Weighing factor for each point “motif”

Reciprocal Crystal = FCC

F 4f
2 2
FCC lattice with Intensities as the motif
Figures NOT to Scale
 002 2/a 022
FCC
a 202
222

111

000

Lattice = FCC 020

×
200
220
100 missing reflection (F = 0)
110 missing reflection (F = 0)

Weighing factor for each point “motif”

Reciprocal Crystal = BCC
BCC lattice with Intensities as the motif
F  16 f
2 2

Figures NOT to Scale

Order-disorder transformation and its effect on diffraction pattern

 When a disordered structure becomes an ordered structure (at lower temperature), the
symmetry of the structure is lowered and certain superlattice spots appear in the Reciprocal
Lattice/crystal (and correspondingly in the appropriate diffraction patterns). Superlattice
spots are weaker in intensity than the spots in the disordered structure.
 An example of an order-disorder transformation is in the Cu-Zn system: the high temperature
structure can be referred to the BCC lattice and the low temperature structure to the SC
lattice (as shown next). Another examples are as below.

Disordered Ordered
- NiAl, BCC B2 (CsCl type)
- Ni3Al, FCC L12 (AuCu3-I type)

Click here to know more about Superlattices & Sublattices Click here to know more about Ordered Structures
 Diagrams not to scale

Positional Order In a strict sense this is not a crystal !!

High T disordered

BCC

Probabilistic occupation of each BCC lattice site:

50% by Cu, 50% by Zn
G = H  TS 470ºC

Sublattice-1 (SL-1)

Sublattice-2 (SL-2)

Low T ordered SC

SL-1 occupied by Cu and SL-2 occupied by Zn. Origin of SL-2 at (½, ½, ½)

 Disordered Ordered Click here to see structure factor
calculation for NiAl (to see why
- NiAl, BCC B2 (CsCl type) some spots have weak intensity)
→ Slide 27

Click here to see XRD powder

pattern of NiAl → Slide 5

‘Diffraction pattern’ from

Ordered the ordered structure (3D)

FCC
BCC SC

For the ordered structure:

Reciprocal Crystal = ‘FCC’

FCC lattice with Intensities as the motif

Notes: Reciprocal crystal

 For the disordered structure (BCC) the reciprocal crystal is FCC.
 For the ordered structure the reciprocal crystal is still FCC but with
a two intensity motif: ‘Strong’ reflection at (0,0,0) and superlattice
(weak) reflection at (½,0,0) .
 So we cannot ‘blindly’ say that if lattice is SC then reciprocal
lattice is also SC.

This is like the NaCl structure in

Reciprocal Space!
 Disordered Ordered Click here to see structure factor
calculation for Ni3Al (to see
- Ni3Al, FCC L12 (AuCu3-I type) why some spots have weak
intensity) → Slide 29

Click here to see XRD powder

pattern of Ni3Al → Slide 6

Diffraction pattern from the

ordered structure (3D)
Ordered

BCC
FCC
SC

Reciprocal Crystal = BCC

BCC lattice with Intensities as the motif

Reciprocal crystal
 There are two ways of constructing the Reciprocal Crystal:
1) Construct the lattice and decorate each lattice point with appropriate intensity
2) Use the concept as that for the real crystal (lattice + Motif)

1) SC + two kinds of Intensities decorating the lattice

2) (FCC) + (Motif = 1FR + 1SLR)

Motif
 FR  Fundamental Reflection NiAl
 SLR  Superlattice Reflection

1) SC + two kinds of Intensities decorating the lattice

2) (BCC) + (Motif = 1FR + 3SLR)
Ni3Al

Motif
Example of superlattice spots in a TEM diffraction pattern

The spots are

~periodically arranged

[112]
[111] [011]
Superlattice spots

SAD patterns from a BCC phase (a = 10.7 Å) in as-cast Mg4Zn94Y2 alloy showing important zones
Example of superlattice peaks in XRD pattern d [nm] 2 [deg.] I hkl Mul.

1 0.2886 30.960 163.1 100 6

2 0.2041 44.360 1000.0 1 1 0 12
3 0.1666 55.080 33.2 111 8
4 0.1443 64.520 147.1 200 6
5 0.1291 73.280 31.7 210 24
6 0.1178 81.660 276.5 211 24

7 0.1020 98.040 91.0 220 12

8 0.0962 106.400 2.5 300 6

NiAl pattern from 0-160 (2) 9 0.0962 106.400 10.1 221 24

10 0.0913 115.140 161.7 310 24
11 0.0870 124.560 9.4 311 24
12 0.0833 135.220 64.8 222 8

13 0.0800 148.460 13.4 320 24

Superlattice reflections (weak)

The Ewald Sphere * Paul Peter Ewald (German physicist and crystallographer; 1888-1985)

 Reciprocal lattice/crystal is a map of the crystal in reciprocal space → but it does not tell
us which spots/reflections would be observed in an actual experiment.
 The Ewald sphere construction selects those points which are actually observed in a
diffraction experiment

Circular of a Colloquium held at Max-Planck-Institut für Metallforschung (in honour of Prof.Ewald)

organisiert von:
7. Paul-Peter-Ewald-Kolloquium Max-Planck-Institut für Metallforschung
Freitag, 17. Juli 2008 Institut für Theoretische und Angewandte Physik,
Institut für Metallkunde,
Institut für Nichtmetallische Anorganische Materialien
der Universität Stuttgart
Programm
13:30 Joachim Spatz (Max-Planck-Institut für Metallforschung)
Begrüßung

13:45 Heribert Knorr (Ministerium für Wissenschaft, Forschung und Kunst Baden-Württemberg
Begrüßung

14:00 Stefan Hell (Max-Planck-Institut für Biophysikalische Chemie)

Nano-Auflösung mit fokussiertem Licht

14:30 Antoni Tomsia (Lawrence Berkeley National Laboratory)

Using Ice to Mimic Nacre: From Structural Materials to Artificial Bone

15:00 Pause
Kaffee und Getränke

15:30 Frank Gießelmann(Universität Stuttgart)

Von ferroelektrischen Fluiden zu geordneten Dispersionen von Nanoröhren: Aktuelle Themen der Flüssigkristallforschung

16:00 Verleihung des Günter-Petzow-Preises 2008

16:15 Udo Welzel (Max-Planck-Institut für Metallforschung)

Materialien unter Spannung: Ursachen, Messung und Auswirkungen- Freund und Feind

ab 17:00 Sommerfest des Max-Planck-Instituts für Metallforschung

The Reciprocal Lattice & the Ewald Sphere
 The reciprocal lattice points are the values of momentum transfer for which the Bragg’s
equation is satisfied.
 For diffraction to occur the scattering vector must be equal to a reciprocal lattice vector.
 Geometrically  if the origin of reciprocal space is placed at the tip of ki then diffraction
will occur only for those reciprocal lattice points that lie on the surface of the Ewald sphere.
 Here, for illustration, we consider a 2D section thought the Ewald Sphere (the ‘Ewald
Circle’)

Readers may refer to Cullity’s book (A15-4) for a nice account of the same.
Bragg’s equation revisited

 2 This is Bragg’s equation

n   2 d hkl Sin hkl Rewrite Sin hkl  
1 d hkl
d hkl 2 in reciprocal space

 Draw a circle with diameter 2/

 Construct a triangle with the diameter
as the hypotenuse and 1/dhkl as a side
(any triangle inscribed in a circle with the
diameter as the hypotenuse is a right angle
triangle: APO = 90): AOP
 The angle opposite the 1/d side is hkl
(from the rewritten Bragg’s equation)
 Now if we overlay ‘real space’ information on the Ewald Sphere. (i.e. we are going to ‘mix-
up’ real and reciprocal space information).
 Assume the incident ray along AC and the diffracted ray along CP. Then automatically the
crystal will have to be considered to be located at C with an orientation such that the dhkl
planes bisect the angle OCP (OCP = 2).
 OP becomes the reciprocal space vector ghkl (often reciprocal space vectors are written without the ‘*’).

* 1
g *
hkl  g hkl 
d hkl
The Ewald Sphere construction Which leads to spheres for various hkl reflections
Crystal related information is present in the reciprocal crystal

 2 1 d hkl
Sin hkl   The Ewald sphere construction generates the diffraction pattern
d hkl 2
Chooses part of the reciprocal crystal which is observed in an experiment

Radiation related information is present in the Ewald Sphere

Reciprocal Space  When the Ewald Sphere (shown as circle in 2D

below) touches the reciprocal lattice point 
that reflection is observed in an experiment (41
reflection in the figure below).

2
KD
Ki
02
The Ewald Sphere touches the
01 reciprocal lattice (for point 41)
DK (41)
 Bragg’s equation is satisfied for 41
41
DK = K =g = Diffraction Vector
00 10 20
Ewald sphere  X-rays Diffraction from Al using Cu K radiation

Row of
Rows of reciprocal
reciprocal lattice
lattice points
points

The 111 reflection is observed at a

smaller angle 111 as compared to the
222 reflection

(Cu K) = 1.54 Å, 1/ = 0.65 Å−1 (2/ = 1.3 Å−1), aAl = 4.05 Å, d111 = 2.34 Å, 1/d111 = 0.43 Å−1
Ewald sphere  X-rays
Now consider Ewald sphere construction for two different crystals
of the same phase in a polycrystal/powder (considered next).

Click to compare them

(Cu K) = 1.54 Å, 1/ = 0.65 Å−1 (2/ = 1.3 Å−1), aAl = 4.05 Å, d111 = 2.34 Å, 1/d111 = 0.43 Å−1
POWDER METHOD Diffraction cones and the Diffractometer geometry

 In the powder method  is fixed but  is variable (the sample consists of crystallites in
various orientations).
 A cone of ‘diffraction beams’ are produced from each set of planes (e.g. (111), (120) etc.)
(As to how these cones arise is shown in an upcoming slide).
 The diffractometer moving in an arc can intersect these cones and give rise to peaks in a
‘powder diffraction pattern’.

Click here for more details regarding the powder method

‘3D’ view of the ‘diffraction cones’

Different cones for different reflections

Diffractometer moves in a semi-circle to capture the intensity of the diffracted beams

 THE POWDER METHOD
Understanding the formation of the cones

Cone of diffracted rays

In a power sample the point P can

lie on a sphere centered around O
due all possible orientations of the
crystals
The distance PO = 1/dhkl
 Circular Section through the spheres
made by the hkl reflections

The 440 reflection is not observed

(as the Ewald sphere does not intersect
the reciprocal lattice point sphere)

Ewald sphere construction for Al

Allowed reflections are those for
h, k and l unmixed
 The 331 reflection is not observed

Ewald sphere construction for Cu

Allowed reflections are those for
h, k and l unmixed