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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
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
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 =
(1)
BCC lattice -
body-centered cubic
Basic data:
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:
(c)
HCP lattice
Basic data:
In HCP lattice has the unit cell signified by letters ABCDEFHG, which contains 8 corner
atoms and one internal atom.
1.633; for some HCP metals this ratio deviates from the ideal value.
6
V = a b c
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
Bases vectors in
bcc, fcc and hcp
lattices.
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
u = 13 (2u )
= 13 (2 u)
t = (u +)
w = 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
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
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
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
U V W
= =
=n
h k
l
U = nh
V = nk
W = nl
n=1,
16
( )
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
In cubic lattice
(hkl ) || (hkl )*
[hkl ] || [hkl ]*
18
Diffraction
& )=
(
hc
= 12.4 / E
E (keV )
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
19
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
Evald representation
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
in scalar form
d hkl
r
= 1 / Ghkl
21
22
nA
=
VC N A
Linear density
In fcc-lattice
Planar density
In fcc-lattice PD
= 2 atoms / (8R2
)= 1/(4R2
2)
23
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.