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4 We will deal with crystalline solids, that is solids
with an atomic structure based on a regular
repeated pattern.
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4 uow can this be? After all, they each contain a system of
atoms and especially electrons of similar density. And the
plot thickens: graphite is a metal, diamond is an insulator and
buckminster-fullerene is a superconductor.
They are all just carbon!
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4 Among our aims - understand ^ one is a metal and
one an insulator, and then the physical origin of the
marked features.
4 Also think about thermal properties etc. etc.
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4 lementary Crystallography
w olid materials (crystalline, polycrystalline,
amorphous)
w Crystallography
w Crystal Lattice
w Crystal tructure
w Types of Lattices
w ·nit Cell
w Directions- lanes-Miller Indices in Cubic ·nit Cell
4 Typical Crystal tructures
(3D± 14 Bravais Lattices and the even Crystal ystem)
4 lements of ymmetry
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4 °ases have atoms or molecules that do not
bond to one another in a range of pressure,
temperature and volume.
4 These molecules haven¶t any particular order
and move freely within a container.
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4 ingle crsytal, polycrystalline, and amorphous, are the
three general types of solids.
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4 Crystalline olid is the solid form of a substance in
which the
OO are arranged in
a definite, repeating pattern in three dimension.
4 ingle crystals, ideally have a high degree of order, or
regular geometric periodicity, throughout the OO
O
O
O
.
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4 ingle crystal has an atomic structure that repeats
periodically across its whole volume. ven at infinite length
scales, each atom is related to every other equivalent
atom in the structure by translational symmetry
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4 olycrystal is a material made up of an aggregate of
O
(also called crystallites or grains).
4 olycrystalline material have a high degree of order over many atomic or molecular
dimensions.
4 These OO O or single crytal regions, vary in size and orientation wrt
one another.
4 These regions are called as
and are separated from one another
by
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O r
4 The grains are usually Õ Õ
OO. olycrystals with grains
that are <10 nm in diameter are called nanocrystalline
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4 Amorphous (áon-crystalline) olid is composed of randomly
orientated atoms , ions, or molecules that do not form defined
patterns or lattice structures
4 Amorphous materials have order only within a few atomic or
molecular dimensions.
4 Amorphous materials do not have any long-range order, but they
have varying degrees of short-range order.
4 xamples to amorphous materials include amorphous silicon,
plastics, and glasses.
4 Amorphous silicon can be used in solar cells and thin film transistors.
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4 trictly speaking, one cannot prepare a perfect crystal. For
example, even the surface of a crystal is a kind of
imperfection because the periodicity is interrupted there.
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In crystallography, only the geometrical properties of the
crystal are of interest, therefore one replaces each atom by
a geometrical point located at the equilibrium position of
that atom.
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All atoms are of the same kind Atoms can be of different kind
All lattice points are equivalent ome lattice points are not
equivalent
A combination of two or more BL
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2) áon
áon--Bravais Lattice
áot only the arrangement but also the orientation must
appear exactly the same from every point in a bravais lattice.
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A space lattice is a set of points such
that a translation from any point in the
lattice by a vector;
Rn = n1 a + n2 b
4 rO O
O
O O.
Thus one could equally
well take the vectors a
and b¶ as a lattice vectors.
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An ideal three dimensional crystal is described by 3
fundamental translation vectors a, b and c. If there is a
lattice point represented by the position vector r, there is
then also a lattice point represented by the position vector
where , and are arbitrary integers.
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4 The smallest component of the crystal (group of atoms,
ions or molecules), which when stacked together with
pure translational repetition reproduces the whole
crystal.
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4 The smallest component of the crystal (group of atoms,
ions or molecules), which when stacked together with
pure translational repetition reproduces the whole
crystal.
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We define !
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; these are points with
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Choice of origin is arbitrary - lattice points need not be
atoms - £$unit cell size should always be the same.
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This is also a unit cell -
it doesn¶t matter if you start from áa or Cl
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- or if you don¶t start from an atom
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This is áOT a unit cell even though they are all the
same - empty space is not allowed!
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In 2D, this I a unit cell
In 3D, it is áOT
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b
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·nit Cell in 3D
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·nit Cell in 3D
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Three common ·nit Cell in 3D
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rimitive and conventional cells
Body centered cubic (bcc):
conventional *primitive cell
Fractional coordinates of lattice points in
m conventional cell:
000,100, 010, 001, 110,101, 011, 111, ½ ½ ½
m Fractional coordinates:
000, 100, 101, 110, 110,101, 011, 211, 200
Fractional coordinates:
100, 010, 110, 101,011, 111,000, 001
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4 A primitive unit cell is made of primitive
translation vectors a1 ,a2, and a3 such
that there is no cell of smaller volume
that can be used as a building block for
crystal structures.
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rimitive ·nit Cell
4 The primitive unit cell must have only one lattice point.
4 There can be different choices for lattice vectors , but the
volumes of these primitive cells are all the same.
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A simply way to find the primitive
cell which is called Wigner-eitz
cell can be done as follows;
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4 Within a crystal lattice it is possible to identify sets of equally
spaced parallel planes. These are called lattice planes.
4 In the figure density of lattice points on each plane of a set is
the same and all lattice points are contained on each set of
planes
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Miller Indices are a symbolic vector representation for the orientation of
an atomic plane in a crystal lattice and are defined as the reciprocals of
the fractional intercepts which the plane makes with the crystallographic
axes.
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Reciprocal numbers are:
Indices of the plane (Miller): (2,3,3)
2
m Indices of the direction: [2,3,3
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(200)
(111)
(110) (100)
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4 imple Cubic has one lattice point so its primitive cell.
4 In the unit cell on the left, the atoms at the corners are cut
because only a portion (in this case 1/8) belongs to that cell.
The rest of the atom belongs to neighboring cells.
4 Coordinatination number of simple cubic is 6.
b
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4 There are atoms at the corners of the unit cell and at the
center of each face.
4 Face centered cubic has 4 atoms so its non primitive cell.
4 Many of common metals (Cu,ái, b..etc) crystallize in FCC
structure.
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Counting the number of atoms within the unit cell
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1 [=8 x 1/8
I 2 [=(8 x 1/8) + (1 x 1)
F 4 [=(8 x 1/8) + (6 x 1/2)
C 2 [=(8 x 1/8) + (2 x 1/2)
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4 This structure can be
considered as a face-
centered-cubic Bravais lattice
with a basis consisting of a
sodium ion at 0 and a chlorine
ion at the center of the
conventional cell,
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4 LiF,áaBr,KCl,LiI,etc
4 The lattice constants are in
the order of 4-7 angstroms.
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4 The translational symmetry of this
structure is that of the simple cubic
Bravais lattice, and is described as a
simple cubic lattice with a basis
consisting of a cesium ion at the origin ,
and a chlorine ion at the cube center
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Bravais Lattice : uexagonal Lattice a=b a=120, c=1.633a,
ue, Be, Mg, uf, Re (°roup II elements) basis : (0,0,0) (2/3a ,1/3a,1/2c)
ABABAB Type of tacking
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Close pack
A A A A A A A A
B B
A A A A
A A A
B B
A A A A A
A A A
A A A A
equence AAAA«
equence ABABAB..
- simple cubic
-hexagonal close pack
equence ABAB«
equence ABCABCAB..
- body centered cubic
-face centered cubic close pack
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Zinc Blende is the name given to the mineral Zn. It has a cubic
close packed (face centred) array of and the Zn(II) sit in
tetrahedral (1/2 occupied) sites in the lattice.
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Lattice goes into itself through
ymmetry without translation
Operation lement
Inversion oint
Reflection lane
Rotation Axis
Rotoinversion Axes
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4 A center of symmetry: A point at the center of the molecule.
(x,y,z) --> (-x,-y,-z)
4 Center of inversion can only be in a molecule. It is not
necessary to have an atom in the center (benzene, ethane).
Tetrahedral, triangles, pentagons don't have a center of
inversion symmetry. All Bravais lattices are inversion
symmetric.
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Axis of Rotation
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5-fold symmetry
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°roup discussion
4 Kepler wondered why snowflakes have 6 corners,
never 5 or 7.By considering the packing of polygons
in 2 dimensions, demonstrate why pentagons and
heptagons shouldn¶t occur.
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4 Triclinic has no axis of rotation.
4 Monoclinic has 2-fold axis (ș= 2ʌ/2 =ʌ) normal to the
base.
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