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Struktur von Einkristallen

Idealer Kristall: unendliche Wiederholung von identischen Strukturelementen


Struktureinheit wird als Basis bezeichnet und die Vorschrift fr die Aneinanderreihung
resultiert in einem Raumgitter
Kristall = Gitter + Basis

Das Bravais-Gitter
Unendliches Gitter von Raumpunkten mit einer Anordnung und Orientierung, die exakt
gleich aussieht, egal von welchem Gitterpunkt wir das Gitter betrachten
2-dimensional

R = n1a1 +n2 a2

3-dimensional

R = n1a1 + n2 a2 + n3 a3

n1, n2, n3 : ganze Zahlen


a1, a2, a3: Basisvektoren (Gitterkonstanten)
Bravais-Gitter invariant gegenber diskreten
Translationen um den Translationsvektor
T = n1a1 + n2 a2 + n3 a3
SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids

Crystal structure in 2D
Bravais lattice in two dimensions

SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Kristall = Gitter + Basis

Structure of solids

Crystal structure in 2D
The primitive unit cell

Not an unit cell

Wigner-Seitz- unit cell


Is a primitive cell

SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids

Bravais-Gitter
7 Kristallsysteme mit 14 Bravaisgittern

SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual


Experimentalphysik IV; SoSe2008; Petra Tegeder

Structure of solids

Simple cubic

The simple cubic structure is a Bravais lattice.


The basis is one atom. So there is one atom per unit cell.

a2

a1

1/8 atom

a3

A simple cubic structure is not a good idea for


packing spheres (they occupy only 52% of the
total volume).
Only two elements crystallise in the simple cubic
structure (F and O).

SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids

Close-packed structures: fcc and hcp

hcp
ABABAB...

fcc
ABCABCABC...

The face-centred cubic (fcc) and hexagonal close-packed (hcp) structure


have the same packing fraction

SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids

Kristallstrukturen
Festkrper, deren Basis nur aus einem Atom besteht
kubisch flchenzentriertes Gitter
kubisch raumzentriertes Gitter
(fcc-Struktur) fcc: face centered cubic
(bcc-Struktur) bcc: body centered cubic

Jedes Atom hat 8 nchste Nachbarn


(Koordinationszahl 8)
z.B. Alkalimetalle, Metalle
(Wolfram Tantal, Molybdn)
SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual
Experimentalphysik IV; SoSe2008; Petra Tegeder

Jedes Atom hat 12 nchste Nachbarn


(Koordinationszahl 12)
z.B. Edelmetall, Edelgase
Structure of solids

Close-packed structures: hcp

The hcp lattice is NOT a Bravais lattice. It can be constructed from a Bravais
lattice with a basis containing two atoms.
the packing efficiency is of course exactly the same as for the fcc structure (74
% of space occupied).
SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids

Kristallstrukturen
Festkrper, deren Basis nur aus zwei Atomen besteht
Natriumchlorid-Struktur

Csiumchlorid-Struktur

Cl-

Beispiele:

SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual


Experimentalphysik IV; SoSe2008; Petra Tegeder

Beispiele:

Structure of solids

Kristallstrukturen
Diamant-Struktur

Beispiele:

SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual


Experimentalphysik IV; SoSe2008; Petra Tegeder

Zinkblende-Struktur

Beispiele:

Structure of solids

Gitterstrukturen der chemischen Elemente

dhcp-Struktur (double hexagonal closed packed)


Stapelfolge ABACABAC
SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual
Experimentalphysik IV; SoSe2008; Petra Tegeder

Structure of solids

X-ray diffraction
The atomic structure of crystals cannot be determined by optical microscopy
because the wavelength of the photons is much too long (400 nm or so).The
crystals can be used to diffract X-rays (von Laue, 1912).

SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids

Experimentelle Methoden zur Strukturbestimmung


Beugung von Wellen an periodischen Strukturen
Die Bragg-Bedingung:
2d sin = n

n= 1, 2, 3, . . . .

William Henry Bragg (1862-1942)


William Lawrence Bragg (1890-1971)
Nobelpreis f. Physik (1915)

SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids

Labelling crystal planes (Miller indices)


1. determine the intercepts
with the axes in units of the lattice
vectors
2. take the reciprocal of each number
3. reduce the numbers to the smallest
set of integers having the same ratio.
These are then called the Miller
indices.

step 1: (2,1,2)
step 2: ((1/2),1,(1,2))
step 3: (1,2,1)
SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

S1 = m1 a

h = p/m1

S2 = m2 b

k = p/m2

S3 = m3 c

l = p/m3

p: smallest integer number


leading to integer hkl
numbers

Miller Indices:
Triple (hkl) integer numbers
Structure of solids

Example

SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids

The reciprocal lattice

for a given Bravais lattice

the reciprocal lattice is defined as the set of vectors G for which


The reciprocal lattice is also a Bravais lattice

a useful relation is
SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids

The reciprocal lattice

if we have

then we can write

The vectors G of the reciprocal lattice give


plane waves with the periodicity of the lattice.
In this case G is the wave vector and 2/|G| the wavelength.

SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids

The reciprocal lattice

example 1: in two dimensions

|a1|=a
|a2|=b
|b1|=2/a
|b2|=2/b
SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids

Lattice waves

real space

reciprocal space

b
a
2/a
(0,0) 2/b

SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids

Lattice waves

real space

reciprocal space

b
a
2/a
(0,0) 2/b

SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids

The reciprocal lattice

example 2:

The fcc lattice is the reciprocal of the bcc lattice and


vice versa.

SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids

The reciprocal of the reciprocal lattice

is again the real lattice

|a1|=a
|a2|=b
|b1|=2/a
|b2|=2/b
SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids

Other applications of the reciprocal lattice

example: charge density in the chain

Fourier series

alternatively

SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids

Other applications of the reciprocal lattice

1D reciprocal lattice

SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids

Die van Laue-Beugung


van Laue-Bedingung:

k k = k = G

Max von Laue (1879-1960)


Nobelpreis fr Physik 1914

Bei der Streuung an einem Kristall wird nur


dann konstruktive berlappung der Teilwellen
erhalten, wenn die nderung k = k- k des
Wellenvektors gleich einem Gittervektor G des
reziproken Gitters ist
Der Satz G der reziproken Gittervektoren
bestimmt die mglichen Beugungsreflexe.
SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual
Experimentalphysik IV; SoSe2008; Petra Tegeder

Messanordnung Laue-Beugung:
kontinuierliches Rntgenspektrum (variables );
Beugung am Einkristall
Structure of solids

The Ewald construction

Laue condition

Elastic scattering

if G is a rec. lat. vec.

Draw (cut through) the


reciprocal lattice.
Draw a k vector
corresponding to the
incoming x-rays which ends
in a reciprocal lattice point.
Draw a circle around the
origin of the k vector.
The Laue condition is
fulfilled for all vectors k for
which the circle hits a
reciprocal lattice point.

SS 09 - 20 140: Experimentalphysik IV K. Franke & J.I. Pascual

Structure of solids