Microstructures 0

Structures & microstructures – 1.
Perfect crystals - crystallography 1/00
Perfect crystals – Crystallography

Structures & microstructures – 1. Perfect crystals - crystallography 1/01
Crystals – trial of a definition
crystals: macroscopic shape/look reflects internal structure

Intuitively:
materials with a regular, periodic arrangement

of the atoms or ions
(Mathematical) description:
in the real (or direct) space of the site vectors or

in the reciprocal space of the wave vectors
(cp. Fourier analysis!)

Crystals – examples
imaging on atomic scale today possible with…

e.g. HRTEM (High Resolution Transmission Electron Microscopy)
diamond
(with a dislocation)
group D. Schryvers,
U Antwerp

e.g. HRTEM (High Resolution Transmission Electron Microscopy)
cubic
BN
group
D. Schryvers,
U Antwerp
“strain
mapping”
Characterisation methods: TEM
cathode mode of
operation
condenser
(analytical)
Transmission
objective
sample
Electron
Microscopy,
Energy-Dispersive X-Ray
Spectroscopy
TEM:
projectives
chemical composition
h

detector screen
2me eU
TV-camera Electron Energy Loss
Spectroscopy
chemical composition

e.g. FIM (Field Ion Microscopy)
tungsten
Characterisation methods: FIM
mode of operation Field Ion Microscopy, FIM:
polarised
image gas atom ionised
image gas atom
atomic layer with field ionisation zone

“crystal steps”
needle surface
G. Frommeyer, Düsseldorf
mode of operation Field Ion Microscopy, FIM:
polarised image gas atom

image gas atom light points
–ion
needle surface
ionisation
el. field
G. Frommeyer, Düsseldorf detector screen

mode of operation Field Ion Microscopy with Atom Probe, FIM – AP:
X. Sauvage, U Rouen

e.g. SPM (Scanning Probe Microscopy)
- STM
(Scanning Tunnel Microscopy)
- AFM
(Atomic Force Microscopy)
Si
group J. Mannhardt, U Augsburg
Characterisation methods: STM
mode of operation Scanning Probe Microscopies, SPM:

- (Scanning Tunnel Microscopy, STM,
- Atomic Force Microscopy, AFM)
piëzoelectric actuator
electron probing tip keeps
density tunnel current and distance
constant
tunnel current
surface “roughness” profile

is measured
sample surface
Crystallography – motivation
How to retrieve the atomic structure of crystalline materials

and why knowing it?
Link with the macroscopic properties:
Principle of F.E. Neumann (1833):
“The properties of a crystal exhibit

the same symmetries as its crystal structure.”
an example: piëzoelectric effect

Crystallography – motivation
How to retrieve the atomic structure of crystalline materials

and why knowing it?
Link with the macroscopic properties:
structure of the crystal determined by electron distribution in the crystal

solid state physics!
directly: elasticity: electron distribution – “springs” of elasticity
indirectly: plasticity: slip systems and lattice “friction” of the dislocations
applications: diffraction methods, also for macroscopic properties (RVE)

Crystals – mathematical description in real space
1. units or building blocks that are periodically repeated:

primitive or unit cells
2. distances and directions in which they are periodically repeated:

Bravais-lattice
R  n1a1  n2a 2  n3a3
a2
ni = 0, ±1, ±2,…, ±∞
a1
ai – primitive vectors
Primitive and unit cells
- primitive cells must, when periodically repeated, fill the entire space
(without overlappings and without voids!)
- are not unique!
- exactly one
lattice site
- unit cells exhibit the same symmetries as the lattice

(while primitive cells do not necessarily)
Primitive and unit cells
- example: possible primitive and conventional unit cells

body-centered cubic (bcc) face-centered cubic (fcc)
Wigner-Seitz cells
- Wigner-Seitz cell:
definition: all space points closer to this than to any other lattice point
construction: perp. bisectors on connectors between lattice sites
Bravais lattices
- primitive vectors ai must, with ni = 0, ±1, ±2,…, ±∞, through
R  n1a1  n2a 2  n3a3

reach all lattice sites and vice versa
- are also not unique!
Bravais lattices
- exercise 1: is the honeycomb lattice (graphene!) a Bravais lattice?
- exercise 2: do the bcc and fcc structures form Bravais lattices?

Bravais lattices
- example: possible primitive vectors

body-centered cubic (bcc)
Lattices with motif
- sometimes practical: bcc and fcc as simple cubic (sc) with motif
- sometimes necessary: - diamond (Si, Ge) as fcc with motif
- hexagonally close-packed (hcp) lattice
atom A atom B atom C
motif lattice crystal structure

Lattices with basis
- example: hexagonally close-packed (hcp) lattice
starting point: simple hexagonal lattice as Bravais lattice

Lattices with basis
- example: hexagonally close-packed (hcp) lattice

Crystals – symmetry operations and elements
- rotations (around n-fold symmetry axes)

- reflections (at mirror planes)
- inversions (at inversion points/centra)
symmetry elements
… that transform the lattice into itself
- combinations: rotations+reflections, rotations+inversions etc.
symbols:
Symmetry operations and elements – exercise
- rotations (about n-fold symmetry axes)

- inversions (at inversion centra)
Crystals – classification in space and point groups





exercise:
symmetry operations and elements

of the Atomium, i.e. the bcc lattice
Are there any that the fcc lattice

does not have and vice versa?
- rotations (about n-fold symmetry axes)

- inversions (at inversion centra)
Classification in 7 crystal systems and 14 Bravais lattices
a=b=c α = ß = γ = 90°
α – Fe γ – Fe
Mo, Cr Al, Cu, Ni
Mg, Ti
α’ – Fe
Zn
Classification in 7 crystal systems and 14 Bravais lattices
a≠b≠c α = ß = γ = 90°
Fe3C
a≠b≠c α = ß = 90°
Classification in crystal classes

Crystals – important examples: fcc
hard sphere model
face-centered cubic lattice
8 x 1/8 + 6 x 1/2 = 4 atoms per cell
spatial filling fraction: 0.74

planar filling fraction…
Fe (HT), austenite, Ni, Al, Cu, Ag, Au

Crystals – important examples: bcc
8 x 1/8 + 1 =
2 atoms/cell
s.f.f.: 0.68
body-centered cubic lattice
Fe (RT), ferrite, Cr, Mo, Nb, W

Crystals – important examples: hcp
hard sphere model
hexagonal close-packed lattice
12 x 1/6 + 2 x 1/2 + 3 = 6 at. per cell
spatial filling fraction: 0.74

(if c/a ideal = 1.63!)
Mg, Ti, Zn, Cd

Crystals – important examples: triclinic
nylon folding crystal

Historic excusion: discovery of the atomic crystal lattice structure

if…
the atomic
crystal structure
is periodic:
... then:
if…
constructive
X-rays are
interference!
high-energy
light waves: spring 1912: yesss!
Nobel price in Physics in 1914

Intuitively:
materials with a regular, periodic arrangement

of the atoms or ions
(Mathematical) description:
in the real (or direct) space of the site vectors or

in the reciprocal space of the wave vectors
(cp. Fourier analysis!)

Reciprocal space
the space of all plane wave vectors
2 ˆ
k k

with wave length  and propagation direction k̂
Crystals – mathematical description in reciprocal space
definition of the reciprocal lattice (physically):
all wave vectors K for plane waves with

the periodicity of a given (direct) Bravais lattice
definition of the reciprocal lattice (mathematically):
iK ( r  R ) iK r
e e
iK R
e 1
construction of the reciprocal lattice:

starting from the direct primitive vectors a 1 , a 2 , a 3
a2  a3
b1  2
a1  a 2  a 3 
a 3  a1
b 2  2
a1  a 2  a 3 
a1  a 2
b 3  2
a1  a 2  a 3 
not parallel and not all in the same plane, therefore:
k  k1b1  k2b 2  k3b 3

and since (with whole numbers n1, n2 and n3)
R  n1a1  n2a 2  n3a 3
eik R  1 can only be fulfilled for whole numbers k1, k2 and k3
k thus is a reciprocal lattice vector, if k1, k2 and k3 are whole numbers

Crystals – exercise reciprocal lattice
exercises:
- calculate the reciprocal lattice for the simple cubic lattice (sc)
- ditto for the bcc lattice

- ditto for the fcc lattice
Brillouin zones
- 1. Brillouin zone: Wigner-Seitz cell around origin reciprocal lattice

definition: all points closer to this than to any other lattice site
construction: bisectors on the distance lines between lattice sites
Crystallographic planes
Crystallographic planes
proposition:
for each family of (parallel) lattice planes with spacing d

there are reciprocal lattice vectors perpendicular to these planes,
out of which the shortest has the length 2π /d
for each reciprocal lattice vector K there is a family of

lattice planes perpendicular to K and with spacing d,
where 2π /d is the length of the shortest r.l.v. parallel to K

Miller indices – definition
Miller indices (hkl) of a family of (parallel) crystallographic planes
h b1  k b 2  l b 3
= coordinates of the shortest reciprocal lattice vector
perpendicular to these planes,
coordinates with respect to the primitive reciprocal lattice vectors!

Miller indices – interpretation in real space
lattice plane with Miller indices (hkl) is lying in the continuous plane
K r  C
intercepts x1, x2 and x3 with the axes given by the
primitive direct lattice vectors a1, a2 en a3 (example: cubic!):
C C C
x1  , x2  , x3 
2a h 2a k 2a l
Intercepts are thus in inverse proportion to the Miller indices!
Miller indices – determination via intercepts
• determining Miller indices:

– intercepts x1, x2, x3
– take the inverse of these intercepts
– multiplication → smallest whole numbers
– Miller indices
1 1 1
(hkl )  C  , , 
 x1 x2 x3 
Miller indices - examples

Remark on indices for hexagonal crystals

Stacking of crystallographic planes
- ideal stacking sequence in closest packed directions

- fcc: {111} planes in <111> directions: ABCABC etc…
- hcp: {0001} planes in <0001> directions: ABABAB etc…
- ideal stacking sequence in closest packed directions

- fcc: {111} planes in <111> directions: ABCABC etc…
- hcp: {0001} planes in <0001> directions: ABABAB etc…
- application: InAs nanowire growth on Si for vertical device integration

- Zinkblende: {111} planes in <111> directions: ABCABC etc…
- Wurtzite: {0001} planes in <0001> directions: ABABAB etc… (pref.!)
figures:
Ziyang Liu,
imec
Crystallographically equivalent planes
(010) (110) (111)
all planes that can be obtained by:

shifting, rotating, mirroring the lattice or the coordinate system
(symmetry operations of the lattice)
→ crystallographically equivalent planes!

Crystallographically equivalent planes
looked at
from different
points of view …
… or looked out
in different directions …
… does it look the same, or:

can it not be distinguished ?
Crystallographically equivalent planes – notations
• notations:
– one crystallographic plane: (hkl)

– a set of crystallographically equivalent planes: {hkl}
e.g. {100} = (100), (010), (001)
– one crystallographic direction: [uvw]

– a set of crystallographically equivalent directions: <uvw>
e.g. <100> = [100], [010], [001]
Indices and equivalent directions – exercise
Which crystal structure and from which direction do we look at it?

Characterisation methods: X-ray diffraction
Objectives and applications of X-ray diffraction experiments:
- crystal structure analysis

(which crystal structure does the material have?)
- determination of the lattice parameter
(distances atoms and lattice planes, lengths unit cell edges?)
- phase analysis
(which phases are present, have precipitates been formed?)
- determination of the (crystallographic) orientation
(alignment of the crystal lattice w.r.t. the lab reference system?)
- stress analysis
(are residual stresses present, via lattice plane spacing)
incoming no constructive
X-rays interference
wave front
(hkl) planes
incoming
X-rays wave front well constructive
interference
n  2d sin 
Bragg’s law
vectorial description according to von Laue

two diffraction centra: d  k  k'  2 m
Bravais lattice of diffraction centra: R  k  k'  2 m
iRk' k 
Laue condition:
e 1
constructive interference occurs if
the change of the wave vector by diffraction
is a reciprocal lattice vector: k'k  K

Ewald – construction
given
constructive
interference
if sphere goes
through
reciprocal lattice point!
• Laue-method
Ewald construction
k 'r1
k r1 K K  h b1  k b 2  l b 3
• rotating crystal method
Ewald construction
• Debye-Scherrer or powder or polycrystal method
Ewald construction
• Laue practically diffracted X-rays

on a cone Laue-
reflex
incoming
X-ray
cryst. planes of a “zone”
hole for
incoming
X-ray
• Debye-Scherrer practically
Preferred orientations – texture

Stereographic projection
• θ – 2θ diffractometer
X-ray gun,
fixed detector

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Structures & microstructures – 1.

Perfect crystals - crystallography 1/00

Perfect crystals – Crystallography

Crystals – trial of a definition

crystals: macroscopic shape/look reflects internal structure

Crystals – trial of a definition

materials with a regular, periodic arrangement

in the real (or direct) space of the site vectors or

(cp. Fourier analysis!)

imaging on atomic scale today possible with…

imaging on atomic scale today possible with…

Characterisation methods: TEM

imaging on atomic scale today possible with…

Characterisation methods: FIM

mode of operation Field Ion Microscopy, FIM:

atomic layer with field ionisation zone

Characterisation methods: FIM

mode of operation Field Ion Microscopy, FIM:

polarised image gas atom

G. Frommeyer, Düsseldorf detector screen

Characterisation methods: FIM

imaging on atomic scale today possible with…

Characterisation methods: STM

mode of operation Scanning Probe Microscopies, SPM:

surface “roughness” profile

How to retrieve the atomic structure of crystalline materials

Link with the macroscopic properties:

Principle of F.E. Neumann (1833):

“The properties of a crystal exhibit

an example: piëzoelectric effect

How to retrieve the atomic structure of crystalline materials

Link with the macroscopic properties:

structure of the crystal determined by electron distribution in the crystal

directly: elasticity: electron distribution – “springs” of elasticity

indirectly: plasticity: slip systems and lattice “friction” of the dislocations

applications: diffraction methods, also for macroscopic properties (RVE)

Crystals – mathematical description in real space

1. units or building blocks that are periodically repeated:

2. distances and directions in which they are periodically repeated:

Primitive and unit cells

- are not unique!

- unit cells exhibit the same symmetries as the lattice

Primitive and unit cells

- example: possible primitive and conventional unit cells

- primitive vectors ai must, with ni = 0, ±1, ±2,…, ±∞, through

R  n1a1  n2a 2  n3a3

- exercise 1: is the honeycomb lattice (graphene!) a Bravais lattice?

- exercise 2: do the bcc and fcc structures form Bravais lattices?

- example: possible primitive vectors

Lattices with motif

atom A atom B atom C

motif lattice crystal structure

Lattices with basis

- example: hexagonally close-packed (hcp) lattice

starting point: simple hexagonal lattice as Bravais lattice

Lattices with basis

- example: hexagonally close-packed (hcp) lattice

Crystals – symmetry operations and elements

- rotations (around n-fold symmetry axes)

… that transform the lattice into itself

- combinations: rotations+reflections, rotations+inversions etc.

Symmetry operations and elements – exercise

- rotations (about n-fold symmetry axes)