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Course Title : Metallic condensed

matters
Lecture 2: Crystalline structure of metals

Lecture Plan:
1.
PC, BCC, FCC, HCP lattices : unit cell, number of atoms per a
cell, coordination number.
2.
Crystal
y
system.
y
Types
yp
of crystal
y
lattices.
3.
Conventions : Crystallographic points (basis), directions and
planes.
4.
Reciprocal lattice, Evalds representation
5.
Diff
Diffraction
ti
in
i solids
lid and
d diffraction
diff
ti
techniques
t h i
6.
Linear and planar densities
7.
Some properties of real pure metals connected with their
structure
1

Important Terms and Concepts


Adjacent ,
Allotropy -
Amorphous
A i t
Anisotropy
-
atomic packing factor (APF)

body centered cubic (BCC)
body-centered
-
Braggs law
collinear

coordination number

crystalline -
crystal structure

crystal system

Deceleration

diffraction

Diffraction grating

face-centered
cubic
(FCC)

grain -
grain boundary
hexagonal close-packed
close packed (HCP)

Incident - ()
i t i -
isotropic

lattice -
lattice parameters

long-range order
Miller indices
noncrystalline -
Polycrystalline

Polymorphism -
single crystal

1. Primitive, BCC, FCC, HCP lattices : Definitions


Unit cell is a smallest group of atoms possessing the symmetry of
crystal which when repeated in all directions will develop the crystal
lattice. Unit cell is selected having the highest level of geometrical
symmetry.

Number of atoms in a unit cell : Here are shown 8 unit cells of Primitive cubic type (PC).
The atom A doesnt belong uniquely to one unit cell but is a part of all eight unit cells
surrounding it. Therefore it can be said that only one-eight part of the corner atom A belongs
t any one unitit cell.
to
ll 1 cellll consists
i t off 8 corner atoms,
t
th t is
that
i 1 atom
t
per a cell.
ll
Close-packed directions and planes - on which atoms are as closely spaced as possible.
In PC lattice 3 closed-packed directions.
Coordination Number equals the number of nearest neighbors that an atom possesses in
the lattice. It means that the nearest atoms are located at surface of imaginary sphere with
the center in the atom location. The number of 1-st coordination sphere in PC is 6.
Cell edge length (lattice parameter or lattice constant).
a = 2R
F PC lattice
For
l tti in
i terms
t
off atomic
t i radius
di R :
Atomic packing factor (APF) ( ) is a sum of sphere
volumes of all atoms within a unit cell (assuming the atomic hard-sphere model) divided by
the unit cell volume
volume.
volume of atoms in a unit cell

APF =

total unit cell volume

(1)

BCC lattice -

body-centered cubic

BCC structure. a) representation of the model of atomic


hard-spheres, b-c) unit cell of BCClattice.

Basic data:

2 atoms per a cell


Close-packed directions: 4 cube diagonals.
diagonals
Coordination number - 8
APF equals 0.68.
Cell edge length (lattice parameter or lattice constant) -

4R
a=
3

FCC lattice

face-centered cubic

(d)
FCC structure. a) representation of the model of
atomic hard-spheres, b-c) unit cell of FCClattice?
d closed-packed directions

Basic data:

In FCC lattice number of corner atoms in a cell is 8, number


of atoms at centers of grains is 6 and these grain centered
atoms are shared between 2 neighbor cells.
cells

4 atoms per a cell


Close-packed planes: 8, among these
4 crystallographically
y
g p
y different

(c)

Close-packed directions 3 in each plane.


Coordination number - 12
APF equals 0.74
Cell edge length (lattice parameter) - a = 2R

HCP lattice

hexagonal close packed lattice


Hexagonal close-packed
crystal structure.
(a) a reduced-sphere unit
cell (a and c represent the
short and long edge lengths,
respectively) (b) an
respectively),
aggregate of many atoms.

Basic data:

In HCP lattice has the unit cell signified by letters ABCDEFHG, which contains 8 corner
atoms and one internal atom.

2 atoms per a cell


Close-packed planes: horizontal face planes
Close-packed
p
directions 3 in each p
plane.
Coordination number - 12
APF equals 0.74
Cell edge length (lattice parameter) - a = 2R

, the ratio a/c should be

1.633; for some HCP metals this ratio deviates from the ideal value.
6

Atomic Radii and crystal structures for 16 metals

Crystal system. Types of crystal lattices.

A unit cell with x, y, and z coordinate axes,


showing
g axial lengths
g
((a,, b and c)) and interaxial
angles (, , ).

The unit cell geometry is completely defined in terms


of six parameters: the three edge lengths a,
a b,
b and c,
c
being the lattice periods on each axis and the three
interaxial angles (, , ). These are termed as lattice
parameters of a crystal structure.
structure
Unit cell volume

V = a b c

V = abc (1 cos cos cos + 2 cos cos cos )


2

VCubic = a 3

VHCP = 0,86a 2 c

1
2

Braves lattices
There are if we consider all realized ways of a unit cell filling there are
known 14 types of Brave lattices.
The Brave lattice is a group of translations characterizing the
arrangement of material particles (atoms, group of atoms) in space.
Selection of the Brave unit cell must satisfy three criteria.
1.Symmetry of a unit cell corresponds to the symmetry of the crystal;
unit cell edges are to be translations of the crystalline lattice.
2.Unit cell must contain the maximal possible number of direct angles
or equal angles and edges of equal lengths.
3. Unit cell must have the minimal volume.
These conditions must be satisfied sequentially, i.e. the first is more
i
important
t t than
th
the
th second
d and
d so on.
There are seven different possible combinations of lattice parameters,
each of which represents a distinct crystal system (or group of
translations) : cubic, tetragonal, hexagonal, orthorhombic,
rhombohedral, monoclinic and triclinic.
9

Four types of sites arrangement in Bravais unit cell: primitive, basecentered, body-centered and face-centered.
14 Bravais lattices

10

Crystallographic points, directions, planes


Conventions

Bases vectors in
bcc, fcc and hcp
lattices.

A massive of identical sites belonging to one unit cell,


cell where each site
represents its own primitive lattice, forms a basis of crystalline lattice. Axis
translation of base sites reconstruct the whole crystal.

Coordination
C
di ti
off base
b
sites
it
i Cartesian
in
C t i
coordinate
di t system
t
:
in bcc [[ 000, ]]
in fcc [[ 000, 0 ]] ,[[ 0 , 0]]
in hcp [[000,
[[000 ]]
A site [[m n p]] is determined by radius-vector R = ma +nb +
11

Crystallographic direction
A crystallographic direction is defined as a line between two points, or a vector.
Directional indices are computed in terms of the vector projection on each of the
coordinate axes.
The following steps are used to determine the three directional indices:
1 make
1.
k a ttranslation
l ti off th
the a desired
d i d vector
t to
t the
th origin
i i off the
th coordinate
di t system;
t
2. measure the length of the vector projection on each of the three axes in terms of the
unit cell dimensions a, b, and c;
3 if these three numbers are multiplied or divided by a common factor to reduce them
3.
to the smallest integer values;
4. three indices are enclosed in square brackets, thus: [uvw].
T signify
To
i if allll equivalent
i l t directions
di ti
use angle
l brackets
b k t <UVW> .
For example to signify a family of all four directions ([]

[],[],[]) write
], [00],
], [[010],
], [[00],
], [[001],
], and [[00] are g
grouped
p as
< >. Axial directions [[100],
<100>.
The [100], [110], and [111] directions within a unit cell.
The Miller indices of x axis [100] , y [010], z [001]. Here
only the smallest integers that can give a direction parallel
to the desired direction.

12

Crystallographic plane
Planes are identified by sets of integers obtained from intercepts that the
plane has with three axis.
axis Usually crystallographic planes are specified by
three Miller indices as (hkl) : h :k :l = 1/m:1/n:1/k . Any two planes parallel
to each other are equivalent and have identical indices.
Examples of a
series of crystallographic planes
(a) (001), (b) (110),
and (c) (111).
To signify all equivalent (i.e.
(i e having the
same atomic packing) planes use braces
{hkl}. For example, in cubic crystals the

() ( ),
) (),
() (),(
() (), (),)
planes all belong to the {111} family.

In cubic lattice
indices of a plane
coincide with
indices of a normal
to the plane.
13

Coordinate axis system for a


hexagonal unit cell (Miller
Bravais scheme).

(a)the [0001], [ 1-100],


and [11-20]
directions;
(b)the
(
)
(0001),
(
), (
(10-11),
),
and (-1010)planes.

u = 13 (2u )

= 13 (2 u)
t = (u +)

w = w

Conversion from the


three-index (Miller)
system to the four-index
(Miller-Bravais)
(Miller
Bravais) system,
system
[u w ] [ u t w]

u = u t
= t
w = w
The reciprocal
conversion

1
u
'

h
+
2
k
' ~

2h + k
w' 3a 2

l
2

(
)
c
h
k
+
2
2

the normal to a plane

14

Reciprocal lattice
Reciprocal
p
lattice is a mathematical image
g used for establishing
g of relation
between different parameters of a crystalline lattice which define physical
properties of the crystal.

r r r
a, b , c

- primitive vectors of translation in ordinary lattice, so basic vectors of the


are
r reciprocal lattice
r
r

r
r
r
b c
b c
r
a* =
r =
V
a (b c )

r
b* =

r r
ca
r r
a (b c )

r
r
a b
r r
c* =
a (b c )

where
h
th
the d
denominator
i t iis a volume
l
off unit
it cell
ll in
i the
th ordinary
di
lattice
l tti

r r r r r r
a * a = b * b = c * c = 1

c*

r r r r r r r r r r r r
a * b = a * c = b * a = b * c = c * a = c * b = 0

b
15

The rule : Vector with coordinates [hkl]* in reciprocal lattice is normal


to the atomic p
plane with the same indices (
(hkl)
) in ordinary
y lattice. The
plane (UVW)* in reciprocal lattice has a normal with coordinates [UVW]
in atomic lattice.
A scalar product of any vector lying in the plane (hkl) and a vector of reciprocal
lattice with indices [hkl] gives zero.

r r
r
r
r
r c a
GUVW AC = Ua * +Vb * +Wc * = 0
lr h
r
r
r
r
r b a
GUVW AB = Ua * +Vb * +Wc * = 0
k h
r
U W
GUVW AC = = 0
h l
r
V U
GUVW AB = = 0
k h

Orientation of the reciprocal space


vector GUVW and corresponded
plane (hkl) in direct space

U V W
= =
=n
h k
l

U = nh
V = nk
W = nl

n=1,
16

Thus, the reciprocal lattice is a massive of sites, every of which is


related to the family of parallel atomic planes and has the same
indices .
The rule: Any family of atomic planes (hkl) with interplanar spacing d
in reciprocal lattice relates to the vector normal to these planes and
having coordinates hkl and length 1/d.

( )

rr
Rn0 = nd

rr
RGhkl
= nd
d hkl
r
Ghkl

r
Ghkl (hkl )

r* r*
r r*
an ha + kb + lc
= nd hkl
r
h Ghkl

Orientation of a vector G of
reciprocal lattice and perpendicular
planes of direct lattice

1
d hkl = r
Ghkl
17

Reciprocal lattice of BCC, FCC and HCP-lattices

In cubic lattice

(hkl ) || (hkl )*
[hkl ] || [hkl ]*
18

Diffraction

& )=
(

The diffraction patters can be formed as a result of


interaction with crystalline lattice of beams with wave lengths comparable with interatomic spacing (10-10m).

hc
= 12.4 / E
E (keV )

wavelength of 1A corresponds to the


energy of ~ 12000 eV.

X-rays are generated both by deceleration of electrons in metal targets


and by inelastic excitation if the core electrons in the atoms of the
target The first process gives a broad continuous spectrum
target.
spectrum, the second
gives sharp lines. The radiation from a copper target bombarded by
electrons shows a strong line (K1 line) at 1.541A.

h
&
( ) =
=
m

h
12 / E (eV )
2mE

& )=
(

h
0.28 / E (eV ) for neutrons diffraction demands
2M n E
more less energy as 0.08eV
0 08eV

h
=
M n

for electrons wavelength of 1 A


corresponds to energy (~150eV)

19

Constructive interference of the


radiation
reflected
from
successive
planes
occurs
whenever the path difference is
an
integral
number
n
of
wavelengths , where n = 1,2,3
, d - interplanar spacing.

n = SQ + QT = 2d hkl sin

2d sin
i = n

(Bragg law)

The magnitude of the distance between two adjacent and parallel planes of
p
spacing
p
g dhkl) is a function of the Miller indices
atoms ((i.e.,, the interplanar
(h, k, and l) as well as the lattice parameter(s).

d hkl =

a
h +k +l
2

for cubic structures


20

Evald representation

Change of wave vector


at mirror reflection
from plane (hkl)

r
k
r
k

- incident vector
- reflected
fl t d vector
t

r
r r
k ' = Ghkl + k

r
k

in vector form

r r
G + 2k G hkl = 0
2
hkl

For X-ray irradiation with wave length the


condition of Bragg is executed for all points of
reciprocal lattice those lye on Evald sphere
with radius equal to 1/. Here direction

in scalar form

is a possible way of diffraction.

d hkl

r
= 1 / Ghkl
21

Schematic diagram of an X-ray


diffractometer;;
T monochromatic X-ray source, S
plate-shaped specimen, C - detector, O the axis around which the specimen and
detector rotate.

Diffraction pattern for a polycrystalline


specimen of -iron. The high-intensity
peaks result when the Bragg
p
gg diffraction
condition is satisfied by some set of
crystallographic planes.

22

Theoretical density, linear and planar densities

nA
=
VC N A

where NA is Avogadros number 16.0221023 atoms/mol,


VC - volume of the unit cell; A - atomic weight in g/mol; n
- number of atoms associated with each unit cell.

Linear density
In fcc-lattice

number of atoms centered on direction vector


LD =
length of direction vector

LD 110 = 2 atoms / 4R = 1/(2R)

Planar density

In fcc-lattice PD

number of atoms centered on a plane


PD =
area of p
plane
110

= 2 atoms / (8R2

)= 1/(4R2

2)

23

Polymorphism and allotropy


Single crystals are materials in which the atomic order extends uninterrupted
over the entirety of the specimen; under some circumstances, single crystals may
have flat faces and regular geometric shapes.
The vast majority of crystalline solids, however, are polycrystalline, being
composed of many small crystals or grains having different crystallographic
orientations Particularly,
orientations.
Particularly some metals may have more than one crystal structure,
structure
this phenomenon is known as polymorphism.

Schematic diagrams of the various stages in


the solidification of a polycrystalline material;
the square grids depict unit cells
cells. (a) Small
crystallite nuclei. (b) Growth of the
crystallites; the obstruction of some grains
that are adjacent to one another is also
shown (c) Upon completion of solidification,
shown.
solidification
grains having irregular shapes have formed.
(d) The grain structure ; dark lines are the
grain boundaries.

When found in pure elemental solids, polymorphism is often termed


as allotropy. The prevailing crystal structure depends on both the
temperature
p
and the external p
pressure.

Tin () has 2 allotrophic modifications: white (or ) tin, having a bodycentered tetragonal crystal structure at room temperature, transforms
at
o
13 2 C to gray (or
13.2
( )) tin,
i which
hi h has
h
a crystall structure similar
i il to diamond
di
d (i.e.,
(i
the diamond cubic crystal structure). The rate at which this change takes place
is extremely slow; however, the lower the temperature (below 13.2oC) the
faster the rate. Accompanying this white
white-to-gray-tin
to gray tin transformation is an
increase in volume (27%), and, accordingly, a decrease in density (from 7.30
g/cm3 to 5.77 g/cm3). Consequently, this volume expansion results in the
disintegration of the white tin metal into a coarse powder of the gray allotrope.

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