Reciprocal Lattice

&
Ewald Sphere Construction

Part of

MATERIALS SCIENCE
& AALearners
LearnersGuide
Guide
ENGINEERING
AN INTRODUCTORY E-BOOK

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

Reciprocal Lattice and Reciprocal Crystals

A crystal resides in real space. The diffraction pattern of the crystal in Fraunhofer
diffraction geometry 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.
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.

* Clearly, this is not the crystal motif- but a motif consisting of Intensities.

Motivation for constructing reciprocal lattices

In diffraction patterns (Fraunhofer geometry) (e.g. SAD), planes are mapped as spots (ideally points).
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 around the origin in
the real lattice (refer figure).
Hence, it is a nice idea to work in reciprocal
space (i.e. work with reciprocal lattice) when
dealing with planes.

As seen in the figure the diagonal is

divided into (h + k) parts.

We
Wewill
willconstruct
constructreciprocal
reciprocallattices
latticesinin1D
1Dand
and2D
2D
before
beforetaking
takingup
upaaformal
formaldefinition
definitioninin3D
3D

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

Reciprocal Lattice

How is this reciprocal lattice constructed?

One unit cell

Real Lattice
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

Reciprocal Lattice

The plane (2) has intercept at , plane (3) has intercept at 1/3 etc.
As the index of the plane increases it gets closer to the origin (there is a
crowding towards the origin)
What do these planes wih fractional indices mean?
We have already noted the answer in the topic on Miller indices and XRD.

Each one of these points

correspond to a set of
planes in real space

Note that in reciprocal space index

has NO brackets

Now let us construct some 2D reciprocal lattices

Example-1

Reciprocal Lattice

(01)

Re
al
La
tti

Re
cip
r

ce

Each one of these points correspond

to a set of planes in real space

oc
al
La
tti

02

12

ce

a2

(11)
(21)
a1

a1

(10)

22

a2

11

01
*
11

*
b2

00

*
b1

21
*
g 21

10
1

g vectors connect
origin to reciprocal
lattice points

20
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!

Example-2

Re
al
La
tti
ce

The real lattice

Re
cip
ro
ca
lL
att
i

ce

a2

a1

*
b2

*
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

Properties are reciprocal to the crystal lattice

The basis vectors of a reciprocal lattice are defined using the basis vectors of the crystal as below

BASIS
VECTORS

* 1
b1 a2 a3
V

* 1
b2 a3 a1
V

*
*
bi usuall written as ai

*
b3

* 1
b b3 a1 a2
V
Area (OAMB)
1

Area (OAMB) Height of Cell OP

*
3

1
b
d 001
*
3

* 1
b3 a1 a2
V

a3

a2

B
B

b3 is to a1 and a2
O

The reciprocal lattice is created by interplanar spacings

M
A

a1

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

*
hkl

*
1
g hkl
d hkl

Planes in the crystal become lattice points in the reciprocal lattice

ALTERNATE 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.
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)
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

To summarize:

Real Lattice

Decoration of the lattice with motif

Real Crystal
Purely Geometrical Construction

Reciprocal Lattice
Decoration of the lattice with Intensities
Structure factor calculation

Reciprocal Crystal

Ewald Sphere construction

Selection of some spots/intensities from the
reciprocal crystal

Diffraction Pattern

Crystal = Lattice + Motif

In crystals based on a particular lattice the intensities of particular

reflections are modified they may even go missing

term
ine
Is d
e

Intensity of the diffraction spots

db

Position of the diffraction spots

Lattice
Motif

Diffraction Pattern
Position of the diffraction spots
RECIPROCAL LATTICE

Intensity of the diffraction spots

MOTIF OF INTENSITIES

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

Take real lattice and construct

reciprocal lattice

Reciprocal Lattice

Reciprocal Crystal
* Point #1 has been considered to be consistent with literature though this might be an 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

Single
sphere motif
Lattice = SC

001
101

011
111

000

010

=
100

SC crystal

110

Reciprocal Crystal = SC
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

BCC crystal

022

202
Important note:
The 100, 111, 210, etc. points in the
reciprocal lattice exist (as the corresponding
real lattice planes exist), however the
intensity decorating these points is zero.

x
x

011

101
x

x
x

000
x

100 missing reflection (F = 0)

222

200

020
x

110
x

220

Weighing factor for each point motif

F 4f
2

Reciprocal Crystal = FCC

FCC lattice with Intensities as the motif
Figures NOT to Scale

002

022

FCC
202

222
111

020

000

Lattice = FCC

200

100 missing reflection (F = 0)

220
110 missing reflection (F = 0)

Weighing factor for each point motif

F 16 f
2

Reciprocal Crystal = BCC

BCC lattice with Intensities as the motif
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

470C
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 (, , )

Disordered

Ordered

- NiAl, BCC

B2 (CsCl type)

Click here to see structure factor

calculation for NiAl (to see why
some spots have weak intensity)
Slide 27
Click here to see XRD powder
pattern of NiAl Slide 5

Diffraction pattern from

the ordered structure (3D)

Ordered

FCC
BCC

SC

For the ordered structure:

Reciprocal Crystal = FCC

FCC lattice with Intensities as the motif
Notes:
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 (,0,0) .
So we cannot blindly say that if lattice is SC then reciprocal
lattice is also SC.

Reciprocal crystal

This is like the NaCl structure

in Reciprocal Space!

Disordered

Ordered

- Ni3Al, FCC

L12 (AuCu3-I type)

Click here to see structure factor

calculation for Ni3Al (to see
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
SLR Superlattice Reflection

1) SC + two kinds of Intensities decorating the lattice

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

Motif

Example of superlattice spots in a TEM diffraction pattern

The spots are
~periodically arranged

[112]
Superlattice spots

[111]

[011]

SAD patterns from a BCC phase (a = 10.7 ) in as-cast Mg4Zn94Y2 alloy showing important zones

Example of superlattice peaks in XRD pattern

NiAl pattern from 0-160 (2)

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 fr Metallforschung (in honour of Prof.Ewald)

7. Paul-Peter-Ewald-Kolloquium
Freitag, 17. Juli 2008

organisiert von:
Max-Planck-Institut fr Metallforschung
Institut fr Theoretische und Angewandte Physik,
Institut fr Metallkunde,
Institut fr Nichtmetallische Anorganische Materialien
der Universitt Stuttgart
Programm

13:30

Joachim Spatz (Max-Planck-Institut fr Metallforschung)

Begrung

13:45

Heribert Knorr (Ministerium fr Wissenschaft, Forschung und Kunst Baden-Wrttemberg

Begrung

14:00

Stefan Hell (Max-Planck-Institut fr Biophysikalische Chemie)

Nano-Auflsung 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 Getrnke

15:30

Frank Gieelmann(Universitt Stuttgart)

Von ferroelektrischen Fluiden zu geordneten Dispersionen von Nanorhren: Aktuelle Themen der
Flssigkristallforschung

16:00

Verleihung des Gnter-Petzow-Preises 2008

16:15

Udo Welzel (Max-Planck-Institut fr Metallforschung)

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

ab 17:00

Sommerfest des Max-Planck-Instituts fr Metallforschung

The Ewald Sphere

The reciprocal lattice points are the values of momentum transfer for which the
Braggs 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)

See Cullitys book: A15-4

Braggs equation revisited

n 2 d hkl Sin hkl

Rewrite

Sin hkl

2 1 d hkl

d hkl
2

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 Braggs equation)

 Now if we overlay real space information on the Ewald Sphere. (i.e. we are going to mixup 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 d hkl
planes bisect the angle OCP (OCP = 2).
OP becomes the reciprocal space vector ghkl (often reciprocal space vectors are written without the *).

*
hkl

*
1
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

Sin hkl

2 1 d 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

Ewald Sphere
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).

Reciprocal Space

Ki

KD

The Ewald Sphere touches the

reciprocal lattice (for point 41)
Braggs equation is satisfied for 41

02
01

00

K
10

20

(41)

K = K = g = Diffraction Vector

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 , 1/ = 0.65 1 (2/ = 1.3 1), aAl = 4.05 , d111 = 2.34 , 1/d111 = 0.43 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
Clicktotocompare
comparethem
them

(Cu K) = 1.54 , 1/ = 0.65 1 (2/ = 1.3 1), aAl = 4.05 , d111 = 2.34 , 1/d111 = 0.43 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