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MT Crystal Structures2
MT Crystal Structures2
MT Crystal Structures2
STRUCTURES
Prepared by
VISHAL MEHTA
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 2
FUNDAMENTAL CONCEPT
Solid materials may be classified according to regularity
with which atoms or ions are arranged with respect to one
another.
Solid Materials
Crystalline Noncrystalline
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 3
CRYSTALLINE AND NONCRYSTALLINE STRUCTURE
Crystalline Noncrystalline
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 4
CRYSTALLINE MATERIAL
A crystalline material is one in which the atoms are
situated in repeating or periodic array over large atomic
distances; that is long-range order exists, such that upon
solidification, the atoms will position themselves in a
repetitive three-dimensional pattern, in which each atom
is bounded to its nearest-neighbor atoms.
NONCRYSTALLINE MATERIAL
A noncrystalline material is one which lacks a systematic
and regular arrangement of atoms over relatively large
atomic distances.
Also called AMORPHOUS or SUPERCOOLED LIQUID
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 5
CRYSTAL STRUCTURE
• The manner in which atoms, ions, or molecules are
spatially arranged is called crystal structure.
• Some of the properties of crystalline solids depend on
crystal structure of the materials.
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 6
ATOMIC HARD SPHERE MODEL
It is a model in which atoms (or ions) are thought of as being solid
spheres having well-defined diameters and these spheres
representing nearest-neighbor atoms touch one another.
1 2
For given hard
sphere unit cell,
coordination
7 number is 8
4 3
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 10
ATOMIC PACKING FACTOR (APF)
OR PACKING FRACTION OR PACKING EFFICIENCY
5 6
7
4 3
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 11
UNIT CELL LENGTH AND ATOMIC
RADIUS
R = Atomic radius
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 12
METALLIC CRYSTAL STRUCTURE
Three relatively simple crystal structures are found for most of the
common metals.
• Now 𝑉𝐶 = 𝑎3
3
𝑉𝐶 = 2𝑅 2
B C
𝑉𝐶 = 16 𝑅3 2
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 16
Continue...
FCC
Face-Centered Cubic crystal structure
Volume of atoms (spheres)
in FCC unit cell (𝑽𝑺 ) A
• 𝑉𝑆 = 𝑁𝑜 𝑜𝑓 𝑎𝑡𝑜𝑚𝑠 𝑖𝑛 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙
× 𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑎𝑛 𝑎𝑡𝑜𝑚
• No of atoms in unit cell is
1 1
×6 + ×8 =3+1=4
2 8
4
• 𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑎𝑛 𝑎𝑡𝑜𝑚 = 𝜋 𝑅3
3
C
4 16
• 𝑆𝑜, 𝑉𝑆 = 4 × 𝜋 𝑅 = 𝜋 𝑅3
3
3 3 B
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 17
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FCC
Face-Centered Cubic crystal structure
Atomic packing factor of FCC
𝟏𝟔 𝟑
𝝅𝑹
∴ 𝑨𝑷𝑭 = 𝟑 = 𝟎. 𝟕𝟒
𝟏𝟔 𝑹𝟑 𝟐
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 18
BCC
Body-Centered Cubic crystal structure
• Coordination number is 8
An aggregate of many atoms A hard sphere unit cell representation Reduced sphere unit cell
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 19
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BCC
Body-Centered Cubic crystal structure
Metals having BCC crystal structure are
• Chromium
• Iron ( )
• Molybdenum
• Tantalum
• Tungsten
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 20
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BCC
Body-Centered Cubic crystal structure
BCC unit cell volume (𝑽𝑪 )
R
𝟒𝑹 = 𝟑 𝒂
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 21
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BCC
Body-Centered Cubic crystal structure
BCC unit cell volume (𝑽𝑪 )
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 22
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BCC
Body-Centered Cubic crystal structure
Volume of atoms (spheres) in
BCC unit cell (𝑽𝑺 )
𝟖 𝟑
𝝅𝑹
∴ 𝑨𝑷𝑭 = 𝟑 = 𝟎. 𝟔𝟖
𝟔𝟒 𝟑
𝑹
𝟑 𝟑
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 24
HCP
Hexagonal Close-Packed crystal structure
• Coordination number is 12
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 25
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HCP
Hexagonal Close-Packed crystal structure
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 26
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HCP
Hexagonal Close-Packed crystal structure
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 28
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HCP
Hexagonal Close-Packed crystal structure
HCP unit cell volume (𝑽𝑪 )
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 29
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HCP
Hexagonal Close-Packed crystal structure
HCP unit cell volume (𝑽𝑪 )
R R
R
R = Atomic Radius R
a = HCP Unit cell edge length of hexagon
a
a = 2R
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 30
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HCP
Hexagonal Close-Packed crystal structure
HCP unit cell volume (𝑽𝑪 )
Area of Hexagon = 6 × Area of equilateral triangle
1
R R Area of equilateral triangle = × ℎ𝑒𝑖𝑔ℎ𝑡 × 𝑏𝑎𝑠𝑒
2
R 2
R 2𝑅 3
a ℎ𝑒𝑖𝑔ℎ𝑡 = 2𝑅 2 − = (2𝑅)
2 2
𝑏𝑎𝑠𝑒 = 2𝑅
𝟑 𝟑 𝟐
𝑨𝒓𝒆𝒂 𝒐𝒇 𝑯𝒆𝒙𝒂𝒈𝒐𝒏 = 𝟐𝑹
𝟐
2R = 𝟔 𝟑 𝑹𝟐
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 32
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HCP
Hexagonal Close-Packed crystal structure
HCP unit cell volume (𝑽𝑪 ) • Height of the hexagonal
prism = 2(PT)
P • PS=PQ=PR=QR=RS=QS=2R
P Q S
R T
Q S
T N
Q T S
R R
𝑆𝑁 = (𝑆𝑅)2 −(𝑅𝑁)2
∴ 𝑆𝑁 = 3 𝑅
2 2
∴ 𝑆𝑇 = 𝑆𝑁 = 𝑅
3 3
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 33
Continue...
HCP
Hexagonal Close-Packed crystal structure
HCP unit cell volume (𝑽𝑪 ) • Height of the hexagonal
prism = 2(PT)
P • PS=PQ=PR=QR=RS=QS=2R
P
P
R
Q S
T
Q T S
T S
R
𝑃𝑇 = (𝑃𝑆)2 −(𝑆𝑇)2
2
∴ 𝑃𝑇 = 2 𝑅
3
2
∴ 𝐻𝑒𝑖𝑔ℎ𝑡 = 2(𝑃𝑇) = 4 𝑅
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr
3 34
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HCP
Hexagonal Close-Packed crystal structure
HCP unit cell volume (𝑽𝑪 )
• Unit cell volume (𝑽𝑪 ) = Area of Hexagon × Length of Hexagon
2
2
= 6 3𝑅 × 4 𝑅
3
= 24 2 𝑅3
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 35
Continue...
HCP
Hexagonal Close-Packed crystal structure
Volume of atoms (spheres) in HCP unit cell (𝑽𝑺 )
• 𝑉𝑆 = 𝑁𝑜 𝑜𝑓 𝑎𝑡𝑜𝑚𝑠 𝑖𝑛 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙
× 𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑎𝑛 𝑎𝑡𝑜𝑚
• No of atoms in unit cell is
1 1
3 + ×2 + × 12 = 3 + 1 + 2 = 6
2 6
4
• 𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑎𝑛 𝑎𝑡𝑜𝑚 = 𝜋 𝑅3
3
4 24
• 𝑆𝑜, 𝑉𝑆 = 6 × 𝜋 𝑅 = 𝜋 𝑅3
3
3 3
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 36
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HCP
Hexagonal Close-Packed crystal structure
Atomic packing factor of HCC
24 3
𝜋𝑅 𝜋
∴ 𝑨𝑷𝑭 = 3 = ≈ 𝟎. 𝟕𝟒
24 2 𝑅3 3 2
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 37
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HCP
Hexagonal Close-Packed crystal structure
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 38
DENSITY COMPUTATIONS
Theoretical density of metal is
𝒏𝑨
𝝆=
𝑽𝑪 𝑵𝑨
n = number of atoms associated with each unit cell
A = atomic weight
VC = volume of the unit cell
NA = Avogadro’s number (6.023 ×1023 atoms/mol)
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 39
Exercise Problem
• Question :
Copper has an atomic radius of 0.128 nm, an FCC crystal
structure, and an atomic weight of 63.5 g/mol. Compute its
theoretical density and compare the answer with its measured
density.
• Answer : Refer book
“Material Science and Engineering, An Introduction”
by William D. Callister, Jr
Interaxial Angles
𝜶 = 𝜷 = 𝜸 = 𝟗𝟎°
Examples
𝑵𝒂𝑪𝒍, 𝑲𝑪𝒍, 𝑪𝒂𝑭𝟐
Unit Cell Geometry
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 44
Continue…
SEVEN CRYSTAL SYSTEMS
2. TETRAGONAL CRYSTAL SYSTEM
Axial Relationships
𝒂=𝒃≠𝒄
Interaxial Angles
𝜶 = 𝜷 = 𝜸 = 𝟗𝟎°
Examples
𝑺𝒏𝑶𝟐 , 𝑻𝒊𝑶𝟐
Unit Cell Geometry
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 45
SEVEN CRYSTAL SYSTEMS Continue…
Interaxial Angles
𝜶 = 𝜷 = 𝜸 = 𝟗𝟎°
Examples
𝑩𝒂𝑺𝑶𝟒 , 𝑲𝑵𝑶𝟑 , 𝑲𝟐 𝑺𝑶𝟒
Unit Cell Geometry
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 46
SEVEN CRYSTAL SYSTEMS Continue…
4. RHOMBOHEDRAL (TRIGONAL)
CUBIC CRYSTAL SYSTEM
Axial Relationships
𝒂=𝒃=𝒄
Interaxial Angles
𝜶 = 𝜷 = 𝜸 ≠ 𝟗𝟎°
Examples
Ice & Graphite
Unit Cell Geometry
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 47
SEVEN CRYSTAL SYSTEMS Continue…
Interaxial Angles
𝜶 = 𝜷 = 𝟗𝟎°, 𝜸 = 𝟏𝟐𝟎°
Examples
𝑷𝒃𝑰𝟐
Unit Cell Geometry
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 48
SEVEN CRYSTAL SYSTEMS Continue…
Interaxial Angles
𝜶 = 𝜸 = 𝟗𝟎° ≠ 𝜷
Examples
𝑪𝒂𝑺𝑶𝟒 . 𝟐𝑯𝟐 𝑶
Unit Cell Geometry
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 49
SEVEN CRYSTAL SYSTEMS Continue…
Interaxial Angles
𝜶 ≠ 𝜷 ≠ 𝜸 ≠ 𝟗𝟎°
Examples
𝑪𝒖𝑺𝑶𝟒 . 𝟓𝑯𝟐 𝑶
Unit Cell Geometry
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 50
Summery of Seven
Crystal Systems 𝑎=𝑏=𝑐 4 𝛼 = 𝛽 = 𝛾 ≠ 90°
1
𝑎=𝑏≠𝑐 5 𝛼 = 𝛽 = 90°, 𝛾 = 120°
𝛼 = 𝛽 = 𝛾 = 90° 2
3 𝛼 = 𝛾 = 90° ≠ 𝛽
6
𝑎≠𝑏≠𝑐
7 𝛼 ≠ 𝛽 ≠ 𝛾 ≠ 90°
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 51
Summery of Seven Crystal 1.Cubic
Systems
2.Tetragonal
𝑎=𝑏≠𝑐 5 𝛼 = 𝛽 = 90°, 𝛾
𝛼 = 𝛽 = 𝛾 = 90° 2 = 120° 4.Rhombohedral
(Trigonal)
3 6
𝛼 = 𝛾 = 90° ≠ 𝛽
𝑎≠𝑏≠𝑐
5.Hexagonal
7 𝛼 ≠ 𝛽 ≠ 𝛾 ≠ 90°
6.Monoclinic
7.Triclinic
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 52
Summery of Seven Crystal 1.Cubic
Systems
2.Tetragonal
𝛼=𝛽=𝛾 3.Orthorhombic
𝑎=𝑏=𝑐 4 ≠ 90°
1
𝛼 = 𝛽 = 𝛾 = 90° 2
𝑎=𝑏≠𝑐 5 𝛼 = 𝛽 = 90°, 𝛾 = 120° 4.Rhombohedral
(Trigonal)
𝛼 = 𝛾 = 90°
3 6 ≠𝛽
𝑎≠𝑏≠𝑐
𝛼≠𝛽≠𝛾 5.Hexagonal
7 ≠ 90°
6.Monoclinic
7.Triclinic
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 53
CRYSTALLOGRAPHIC POINTS
• Crystallographic points
are the points located
within the unit cell.
• Here, P is the
crystallographic point
which is located
somewhere in some
unit cell.
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 54
POINTS COORDINATES
• Points coordinates are
the fractional multiples
required to locate
crystallographic point in
unit cell.
• Here, q, r & s are the
point coordinates as
fractional multiples.
• Represented like qrs
(without commas & brackets)
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 55
Example Problem
𝟏 𝟏
Locate the point having coordinates 𝟏 for the unit
𝟒 𝟐
cell shown in figure (a) Answer :
From the figure
a = 0.48 nm
b = 0.46 nm
c = 0.40 nm
And as per given in question
1
𝑞=
4
𝑟=1
1
𝑠=
2
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 56
Example Problem
𝟏 𝟏
Locate the point having coordinates 𝟏 for the unit
𝟒 𝟐
cell shown in figure (a)
Answer :
From the figure • So the point is far with
a = 0.48 nm respect to origin
b = 0.46 nm
• In X direction aq = 0.12 nm
c = 0.40 nm
And as per given in question • In Y direction br = 0.46 nm
1 • In Z direction cs = 0.2 nm
𝑞=
4
𝑟=1
1
𝑠=
2
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 57
Example Problem
𝟏 𝟏
Locate the point having coordinates 𝟏 for the unit
𝟒 𝟐
cell shown in figure (a)
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 58
Exercise Problem
• Question :
Specify point coordinates for all atom positions for a BCC unit cell.
• Answer : Refer book
“Material Science and Engineering, An Introduction”
by William D. Callister, Jr
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 59
CRYSTALLOGRAPHIC DIRECTION
• A crystallographic direction is defined as a line between two points, or a vector.
• The following steps are utilized in the determination of the three directional indices:
1. A vector of convenient length is positioned such that it passes through the origin
of the coordinate system. Any vector may be translated throughout the crystal
lattice without alteration, if parallelism is maintained.
2. The length of the vector projection on each of the three axes is determined; these
are measured in terms of the unit cell dimensions a, b, and c.
3. These three numbers are multiplied or divided by a common factor to reduce
them to the smallest integer values.
4. The three indices, not separated by commas, are enclosed in square brackets,
thus: [uvw]. The u, v, and w integers correspond to the reduced projections along
the x, y, and z axes, respectively.
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 60
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CRYSTALLOGRAPHIC DIRECTION
Z
X
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 61
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CRYSTALLOGRAPHIC DIRECTION
Z
• Head coordinates (1,1,0)
• Tail coordinates (0,0,0)
• Subtraction (head-tail)
= (1,1,0)
Y
• Direction is [110]
X
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 62
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CRYSTALLOGRAPHIC DIRECTION
Z
• Head coordinates (1,1,1)
• Tail coordinates (0,0,0)
• Subtraction (head-tail)
= (1,1,1)
Y
• Direction is [111]
X
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 63
Continue…
CRYSTALLOGRAPHIC DIRECTION
Z
• Head coordinates (0,1,1)
• Tail coordinates (1,1,0)
• Subtraction (head-tail)
= (-1,0,1)
Y
• Direction is 101
• (negative sign is indicated by bar)
X
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 64
EXAMPLE PROBLEM
• Determine the indices for the direction shown in the
accompanying figure
Answer :
𝒂 𝟏
𝒂𝒒 = 𝒔𝒐 𝒒 =
𝟐 𝟐
𝒃𝒓 = 𝒃 𝒔𝒐 𝒓 = 𝟏
𝒄𝒔 = 𝟎 𝒔𝒐 𝒔 = 𝟎
𝟏
• 𝑆𝑜, 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 𝑝𝑎𝑟𝑎𝑚𝑒𝑡𝑒𝑟𝑠 𝑎𝑟𝑒 𝟏 𝟎
𝟐
• Now by multiplication or division convert
it in to smallest integer.
• Here we multiply all parameters with 2.
• So after multiplication 1 2 0
• Final representation of answer is [120]
(without comma or space)
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 65
Exercise Problem
• Question :
Draw a [110] direction within a cubic unit cell.
by William D. Callister, Jr
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 66
FAMILY OF
CRYSTALLOGRAPHIC DIRECTIONS
• For simple cubic crystal the effect in
directions 100 , 100 , 010 , 010 , 001 ,
001 are same.
• It means these all directions are
equivalent.
• So these all directions are parts of a
single family called family of
crystallographic directions.
• It is represented by <> angle brackets.
• In <> angle brackets one can write any
direction of its group. All are same.
• 100 𝑎𝑛𝑑 010 𝑟𝑒𝑝𝑟𝑒𝑠𝑒𝑛𝑡 𝑠𝑎𝑚𝑒 𝑎𝑛𝑑 𝑠𝑖𝑛𝑔𝑙𝑒 𝑓𝑎𝑚𝑖𝑙𝑦
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 67
FAMILY OF Continue…
CRYSTALLOGRAPHIC DIRECTIONS
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 68
FAMILY OF Continue…
CRYSTALLOGRAPHIC DIRECTIONS
• Family of crystallographic direction depends upon
crystal system.
• For all the crystal system except hexagonal, one can
represent family of crystallographic directions with
three parameters in <> angle brackets.
• A problem arises for crystals having hexagonal
symmetry in that some crystallographic equivalent
directions will not have the same set of indices.
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 69
CRYSTALLOGRAPHIC DIRECTIONS
FOR HEXAGONAL CRYSTEL SYSTEM
• For Hexagonal Crystal System, instead of
three axes, four axes are utilized.
• The three and axes are all contained
within a single plane (called the basal
plane) and are at 120˚ angles to one
another.
• The z axis is perpendicular to this basal
plane.
• Directional indices are denoted as [uvtw].
• First three indices pertain to projections
along the respective a1, a2 and a3 axes in
Miller–Bravais coordinate system the basal plane.
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 70
CONVERSION FROM THE THREE-INDEX
SYSTEM TO THE FOUR-INDEX SYSTEM
• [u’v’w’]→[uvtw]
• u‘, v’ & w’ are
respected to the three
axes a1, a2 and z of
one out of three
parallelepipeds of
hexagonal cell
• Family representation
is 𝑢𝑣𝑡𝑤
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 71
CONVERSION FROM THE THREE-INDEX
SYSTEM TO THE FOUR-INDEX SYSTEM
• [u’v’w’]→[uvtw]
1 ′ ′
𝑢= 2𝑢 − 𝑣
3
1 ′ ′
𝑣= 2𝑣 − 𝑢
3
𝑡 =− 𝑢+𝑣
𝑤 = 𝑤′
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CRYSTALLOGRAPHIC DIRECTIONS
FOR HEXAGONAL CRYSTEL SYSTEM
1
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CRYSTALLOGRAPHIC DIRECTIONS
FOR HEXAGONAL CRYSTEL SYSTEM
For direction 1
1
• 𝑢′ = 0 (𝑝𝑟𝑜𝑗𝑒𝑐𝑡𝑖𝑜𝑛 𝑜𝑛 𝑎1 𝑎𝑥𝑖𝑠)
• 𝑣 ′ = 0 𝑝𝑟𝑜𝑗𝑒𝑐𝑡𝑖𝑜𝑛 𝑜𝑛 𝑎2 𝑎𝑥𝑖𝑠
• 𝑤 ′ = 1 𝑝𝑟𝑜𝑗𝑒𝑐𝑡𝑖𝑜𝑛 𝑜𝑛 𝑧 𝑎𝑥𝑖𝑠
Now
1 ′ ′ 1
• 𝑢= 2𝑢 − 𝑣 = 2(0) − 0 = 0
3 3
1 1
• 𝑣= 2𝑣 ′ − 𝑢′ = 2(0) − 0 = 0
3 3
• 𝑡 =− 𝑢+𝑣 =− 0+0
• 𝑤 = 𝑤′ = 1
So, crystallographic direction is [0001]
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 74
CRYSTALLOGRAPHIC DIRECTIONS
FOR HEXAGONAL CRYSTEL SYSTEM
For direction 2
• 𝑢′ = 1 (𝑝𝑟𝑜𝑗𝑒𝑐𝑡𝑖𝑜𝑛 𝑜𝑛 𝑎1 𝑎𝑥𝑖𝑠)
• 𝑣 ′ = 1 𝑝𝑟𝑜𝑗𝑒𝑐𝑡𝑖𝑜𝑛 𝑜𝑛 𝑎2 𝑎𝑥𝑖𝑠
• 𝑤 ′ = 0 𝑝𝑟𝑜𝑗𝑒𝑐𝑡𝑖𝑜𝑛 𝑜𝑛 𝑧 𝑎𝑥𝑖𝑠
Now
1 1 1
• 𝑢 = 3 2𝑢′ − 𝑣 ′ = 3 2(1) − 1 = 3
1 1 1
• 𝑣= 2𝑣 ′ − 𝑢′ = 3 2(1) − 1 = 3
3
2
• 𝑡 = − 𝑢 + 𝑣 = −3
• 𝑤 = 𝑤′ = 0
1 1 2
Now four parameters are 3 , 3 , − 3 & 0 in which all are no
2 integers.
So convert all parameters in to integers by multiplication or
division.
Here multiplication is done by 3
So, final parameters are 1, 1, -2, 0
Thus, crystallographic direction is 𝟏𝟏𝟐𝟎
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 75
CRYSTALLOGRAPHIC DIRECTIONS
FOR HEXAGONAL CRYSTEL SYSTEM
For direction 3
1
• 𝑢′ = 2 (𝑝𝑟𝑜𝑗𝑒𝑐𝑡𝑖𝑜𝑛 𝑜𝑛 𝑎1 𝑎𝑥𝑖𝑠)
1
• 𝑣 ′ = − 𝑝𝑟𝑜𝑗𝑒𝑐𝑡𝑖𝑜𝑛 𝑜𝑛 𝑎2 𝑎𝑥𝑖𝑠
2
′
• 𝑤 = 0 𝑝𝑟𝑜𝑗𝑒𝑐𝑡𝑖𝑜𝑛 𝑜𝑛 𝑧 𝑎𝑥𝑖𝑠
Now
1 1 1 1 1
• 𝑢= 2𝑢′ − 𝑣 ′ = 2 − −2 =
3 3 2 2
1 1 1 1 1
• 𝑣= 2𝑣 ′ − 𝑢′ = 2 −2 − = −2
3 3 2
• 𝑡 =− 𝑢+𝑣 =0
• 𝑤 = 𝑤′ = 0
1 1
Now four parameters are 2 , − 2 , 0 & 0 in which all are no
integers.
So convert all parameters in to integers by multiplication or
division.
3 Here multiplication is done by 2
−𝑎2 So, final parameters are 1, 1, 0, 0
Thus, crystallographic direction is 𝟏𝟏𝟎𝟎
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 76
EXAMPLE PROBLEM
•Determine the
indices for the
direction shown
in the hexagonal
unit cell of given
figure.
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EXAMPLE PROBLEM
• Answer:
• First identify the projection for given direction
For given direction
• 𝑢′ = 1
(𝑝𝑟𝑜𝑗𝑒𝑐𝑡𝑖𝑜𝑛 𝑜𝑛 𝑎1 𝑎𝑥𝑖𝑠)
• 𝑣′ = 1
𝑝𝑟𝑜𝑗𝑒𝑐𝑡𝑖𝑜𝑛 𝑜𝑛 𝑎2 𝑎𝑥𝑖𝑠
• 𝑤′ = 1
𝑝𝑟𝑜𝑗𝑒𝑐𝑡𝑖𝑜𝑛 𝑜𝑛 𝑧 𝑎𝑥𝑖𝑠
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EXAMPLE PROBLEM
Now
1 ′ ′ 1 1
• 𝑢= 2𝑢 − 𝑣 = 2 1 −1 =
3 3 3
1 1 1
• 𝑣= 2𝑣 ′ − 𝑢′ = 2 1 − 1 =
3 3 3
2
• 𝑡 =− 𝑢+𝑣 = −
3
• 𝑤 = 𝑤′ = 1
1 1 2
Now four parameters are , , − & 1 in which all are no integers.
3 3 3
So convert all parameters in to integers by multiplication or
division.
Here multiplication is done by 3.
So, final parameters are 1, 1, -2 & 3.
Thus, crystallographic direction is 𝟏𝟏𝟐𝟑
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CRYSTALLOGRAPHIC PLANES
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EXAMPLE PROBLEM
New
origin
is
chosen
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EXAMPLE PROBLEM
• After selecting new origin, find
intercept in terms of lattice
parameters (i.e. projections in
three axes )
• Here pane is parallel to X axis. So
intercept in terms of lattice
parameter of X axis is ∞.
• In same way for Y axis is –1
1
• And for Z axis is
2
• Thus three intercept in terms of
lattice parameters are
1
∞ , −1 &
2
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EXAMPLE PROBLEM
• Now find the reciprocal.
• Here reciprocals are 0, -1 &
2.
• If they all are not integers,
covert all in to integers by
multiplication or division.
• Here all are integers. So one
can directly represent the
plane.
• Final answer is 𝟎𝟏𝟐
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 86
EXAMPLE PROBLEM
• Construct a 𝟎𝟏𝟏 plane within a cubic unit cell.
Answer :
• In this problem Miller-indices are already given.
• So one have to follow the reverse methodology.
• Find reciprocal of given indices 0, -1 & 1
• So the reciprocals are ∞, −1 & 1
• It means plane is intersecting on X axis at ∞. In other words, it is parallel
to X axis
• Plane is intersecting on Y axis at -1
• And on Z axis, intersection is at 1
• So if we consider cubic unit cell with lattice parameter a, b and c,
intercepts are ∞𝑎, −𝑏 & 𝑐
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EXAMPLE PROBLEM
• So now try to generate the plane for which intercepts are ∞𝑎, −𝑏 & 𝑐
(Final Answer)
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 88
FAMILY OF
CRYSTALLOGRAPHIC PLANES
• As we have discussed in crystallographic direction, family of
crystallographic direction represents group of equivalent
directions.
• In same equivalent planes are also represented by a group,
called family of crystallographic planes.
• It is represented by indices of any one plane in { } curl
brackets.
• For example, in cubic crystals the
111 , 111 , 111 , 111 , 111 , 111 , 111 𝑎𝑛𝑑 111
are equivalent and represented by a family.
• 111 & 111 are same and single family.
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FAMILY OF Continue…
CRYSTALLOGRAPHIC PLANES
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CRYSTALLOGRAPHIC PLANE FOR
HEXAGONAL CRYSTAL SYSTEM
• For hexagonal crystal system,
crystallographic plane is
specified by four (instead of
three) lattices called Miller-
Bravais Lattices
• It is represented by (hkil)
• Here i = - (h + k)
• hkl are the indices obtained
from the intercepts with respect
to a1, a2 and z axis
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CRYSTALLOGRAPHIC PLANE FOR
Continue…
2
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CRYSTALLOGRAPHIC PLANE FOR
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CRYSTALLOGRAPHIC PLANE FOR
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−𝑎1
• And crystallographic plane is
represented by 𝒉𝒌𝒊𝒍
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CRYSTALLOGRAPHIC PLANE FOR
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CRYSTALLOGRAPHIC PLANE FOR
Continue…
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 101
LINEAR DENSITY
• Linear density (LD) is defined as the number of atoms per unit length
whose centers lie on the direction vector for a specific crystallographic
direction
2 •How to find
Linear density of
three directions
given in figure ?
3
1
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LINEAR DENSITY
• Direction 1
number of atoms centered on direction vector
• 𝐿𝐷 =
length of direction vector
• No of atoms centered on direction vector means
number or R covered in linear length of direction
vector.
• Here for direction 1, no of R covered is two
R
one two
1 Empty space without any atom
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LINEAR DENSITY
• Direction 1
number of atoms centered on direction vector
• 𝐿𝐷 =
length of direction vector
2
• 𝑆𝑜, 𝐿𝐷 =
length of direction vector
1
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𝟒𝑹 = 𝟑 𝒂
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LINEAR DENSITY
• Direction 1
• Here length of direction vector is a.
4
• And 𝑎 = 𝑅 (from previous slide)
3
𝟐 𝟐 𝟑
• 𝑇ℎ𝑢𝑠, 𝑳𝑫 = = 𝟒 =
𝒂 𝑹 𝟐𝑹
𝟑
R
1
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LINEAR DENSITY
Empty space without any atom
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LINEAR DENSITY
Empty space without any atom
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𝟒𝑹 = 𝟑 𝒂
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LINEAR DENSITY
Empty space without any atom
𝟐 𝟐 𝟑
• 𝑇ℎ𝑢𝑠, 𝑳𝑫 = = 𝟒 =
𝟐𝒂 𝟐 𝑹 𝟐 𝟐𝑹
𝟑
R
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LINEAR DENSITY
• Direction 3 (body diagonal)
number of atoms centered on direction vector
• 𝐿𝐷 =
length of direction vector
• No of atoms centered on direction vector means
number or R covered in linear length of direction
vector.
• Here for direction 3, no of R covered is four.
three four
R
3 one two
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LINEAR DENSITY
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𝟒𝑹 = 𝟑 𝒂
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LINEAR DENSITY
𝟐 𝟐 𝟏
• 𝑇ℎ𝑢𝑠, 𝑳𝑫 = = 𝟒 =
𝟑𝒂 𝟑 𝑹 𝟐𝑹
𝟑
R
3
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 115
PLANAR DENSITY
• Planar density (PD) is defined as the number of atoms per unit area
that are centered on a particular crystallographic plane
number of atoms centered on plane (𝑛𝑜 𝑢𝑛𝑖𝑡)
𝑃𝐷 =
area of plane (𝑛𝑚2 )
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EXAMPLE PROBLEM
• Find plane density of (110) plane in FCC unit cell
• Answer :
b
FCC unit cell Reduced sphere unit cell Atomic packing of FCC (110) plane
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EXAMPLE PROBLEM
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EXAMPLE PROBLEM
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EXAMPLE PROBLEM
Face-Centered Cubic crystal structure
b
A
• Area of (110) plane is = 𝑎 × 𝑏
• Here b (length) is 4R
• Considering triangle ABC
𝑎2 + 𝑎2 = 4𝑅 2
So, 𝑎 = 2𝑅 2
• Thus, Area = 4R × 2𝑅 2
= 8 2 𝑅2 B C
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EXAMPLE PROBLEM
So,
number of atoms centered on plane
•𝑃𝐷110 =
area of plane
𝟐 𝟏
𝑷𝑫𝟏𝟏𝟎 = =
𝟖 𝟐 𝑹𝟐 𝟒 𝟐 𝑹𝟐
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 121
EXAMPLE PROBLEM
• Find plane density of (110) plane in BCC unit cell
• Answer :
b
FCC unit cell Reduced sphere unit cell Atomic packing of BCC (110) plane
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EXAMPLE PROBLEM
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EXAMPLE PROBLEM
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EXAMPLE PROBLEM
Body-Centered Cubic crystal structure
( )= b
𝟒𝑹 = 𝟑 𝒂
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EXAMPLE PROBLEM
b
4 2
• Thus, Area = 𝑅 × 4𝑅
3 3
16
= 2 𝑅2
3
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 126
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EXAMPLE PROBLEM
So,
number of atoms centered on plane
•𝑃𝐷110 =
area of plane
𝟐 𝟑
𝑷𝑫𝟏𝟏𝟎 = 16 =
2 𝟖 𝟐 𝑹𝟐
2𝑅
3
Prepared by VISHAL MEHTA || Reference : Material Science and Engineering, An Introduction by William D. Callister, Jr 127
END…
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