UNIT-I

CRYSTAL STRUCTURES
Hari Prasad
Assistant
Professor
MVJCEBangalore
Hari Prasad

Learning objectives
• After the chapter is completed, you will be able to
answer:
• Difference between crystalline and noncrystalline
structures
• Different crystal systems and crystal structures
• Atomic packing factors of different cubic crystal
systems
• Difference between unit cell and primitive cell
• Difference between single crystals and poly
crystals
Hari Prasad

What is space lattice?
• Space lattice is the distribution of points in
3D in such a way that every point has
identical surroundings, i.e., it is an infinite
array of points in three dimensions in
which every point has surroundings
identical to every other point in the array.

Hari Prasad

Common materials: with various ‘viewpoints’ Graphite Glass: amorphous Ceramics Crystal Metals Polymers .

Zirconia (Zr2O3)  Polymers (thermoplasts. thermosets) (Elastomers) Polythene. NiAl  Semiconductors  Ge. Al. Polypropylene Based on Electrical Conduction  Conductors  Cu. Polyvinyl chloride. GaAs  Insulators  Alumina. Ge. Alloys  Brittle  Ceramics. carbides)  Alumina (Al2O3). Fe. Polythene* Based on Ductility  Ductile  Metals. Si. nitrides. Ni. Inorganic Glasses. NiAl (intermetallic compound).Common materials: examples  Metals and alloys  Cu. Brass (Cu-Zn alloys)  Ceramics (usually oxides. Si * some special polymers could be conducting .

all these aspects have to be studied.  To gain a comprehensive understanding of materials science. MATERIALS SCIENCE & ENGINEERING Science of Metallurgy PHYSICAL • Structure • Physical Properties MECHANICAL • Deformation Behaviour ELECTROCHEMICAL • Thermodynamics • Chemistry • Corrosion TECHNOLOGICAL • Extractive • Casting • Metal Forming • Welding • Powder Metallurgy • Machining . The broad scientific and technological segments of Materials Science are shown in the diagram below.

Definition 1 Crystal = Lattice + Motif Motif or Basis: typically an atom or a group of atoms associated with each lattice point Lattice  the underlying periodicity of the crystal Basis  Entity associated with each lattice points Lattice  how to repeat Motif  what to repeat Lattice Translationally periodic arrangement of points Crystal Translationally periodic arrangement of motifs .

Hari Prasad .

2D or 3D arrays (lattices) or Translationally periodic arrangement of points in space is called a lattice .Space Lattice A lattice is also called a Space Lattice An array of points such that every point has identical surroundings  In Euclidean space  infinite array  We can have 1D.

A lattice can be characterized by the geometry of its primitive cell. having lattice points at each of its eight vertices only.Unit cell: A unit cell is the sub-division of the space lattice that still retains the overall characteristics of the space lattice. Hari Prasad . Primitive cell: the smallest possible unit cell of a lattice. 3 dimensions. or other dimensions. A primitive cell is a minimum volume cell corresponding to a single lattice point of a structure with translational symmetry in 2 dimensions.

... 3D arrays • typical of: -metals -many ceramics -some polymers crystalline SiO2 (Quartz Non-crystalline materials.. atoms pack in periodic.Materials and Packing Crystalline materials. atoms have no periodic packing • occurs for: -complex structures -rapid cooling Si Oxygen noncrystalline SiO2 (Glass Amorphous" = Noncrystalline Hari Prasad .

Crystal Systems Unit cell: smallest repetitive volume which contains the complete lattice pattern of a crystal. 7 crystal systems 14 crystal lattices a. and c are the lattice constants Hari Prasad . b.

It is the building block of a single crystal. Hari Prasad .The Unite Cell is the smallest group of atom showing the characteristic lattice structure of a particular metal. A single crystal can have many unit cells.

not at right angles a=b=c ==≠90˚ Orthorhombic Three unequal axes. no two of which are perpendicular a≠b≠c ≠ ≠≠90˚ Hari Prasad .Crystal systems Cubic Three equal axes. mutually perpendicular a=b=c ===90˚ Tetragonal Three perpendicular axes. only two equal a=b≠c ===90˚ Hexagonal Three equal coplanar axes at 120˚ and a fourth unequal axis perpendicular to their plane a=b≠c == 90˚ =120˚ Rhombohedral Three equal axes. all perpendicular a≠b≠c ===90˚ Monoclinic Three unequal axes. one of which is perpendicular to the other two a≠b≠c ==90˚≠  Triclinic Three unequal axes.

Some engineering applications require single crystals: --diamond single crystals for abrasives Hari Prasad --turbine blades .

What is coordination number? • The coordination number of a central atom in a crystal is the number of its nearest neighbours. b. Hari Prasad . • Lattices in three dimensions generally have three lattice constants. referred to as a. and c. or lattice parameter. What is lattice parameter? • The lattice constant. refers to the physical dimension of unit cells in a crystal lattice.

• Coordination # = 6 (# nearest neighbors) Hari Prasad .Simple Cubic Structure (SC) re due to low packing density (only Po has this structure) ose-packed directions are cube edges.

Hari Prasad .

Hari Prasad .

Hari Prasad .

Molybdenum • Coordination # = 8 2 atoms/unit cell: 1 center + 8 corners x 1/8 Hari Prasad . W. Tantalum. -Note: All atoms are identical.Body Centered Cubic Structure (BCC) Atoms touch each other along cube diagonals. ex: Cr. Fe (). the center atom is shaded differently only for ease of viewing.

Hari Prasad .

Hari Prasad .

68 3a a 2a Close-packed directions: R atoms unit cell APF = 2 length = 4R = a 4 volume  ( 3a/4 )3 atom 3 a3 volume unit cell Hari Prasad 3a .Atomic Packing Factor: BCC APF for a body-centered cubic structure = 0.

Face Centered Cubic Structure (FCC) Atoms touch each other along face diagonals. ex: Al. Ni. ote: All atoms are identical. Pb. Au. Pt. the face-centered atoms are shade differently only for ease of viewing. Cu. Ag • Coordination # = 12 4 atoms/unit cell: 6 face x 1/2 + 8 corners x 1/8 Hari Prasad .

Hari Prasad .

Atomic Packing Factor: FCC APF for a face-centered cubic structure = 0.74 maximum achievable APF Close-packed directions: length = 4R = 2 a 2a Unit cell contains: 6 x 1/2 + 8 x 1/8 = 4 atoms/unit cell a atoms unit cell APF = 4 4 3 ( 2a/4)3 a3 Hari Prasad volume atom volume unit cell .

.. Stacking Sequence 2D Projection B B C A B B B A sites C C Bsites B B Csites • FCC Unit Cell A B C .FCC Stacking Sequence ABCABC.

Putting atoms in the B position in the II layer and in C positions in the III layer we get a stacking sequence  ABC ABC ABC….  The CCP (FCC) crystal A = + + C B FCC A A C B C B .

633 ex: Cd. Zn Hari Prasad . Ti. Stacking Sequence • 3D Projection • 2D Projection A sites c Top layer Bsites Middle layer A sites Bottom layer a • Coordination # = 12 6 atoms/unit cell • APF = 0..Hexagonal Close-Packed Structure (HCP) • ABAB.74 • c/a = 1.. Mg.

APF for HCP A sites C=1.74  Area of triangle = Area of hexagon = Volume of HCP= APF= 6 Hari Prasad .633a Number of atoms in HCP unit cell= B sites (12*1/6)+(2*1/2)+3=6atoms Vol.of HCP unit cell= A sites area of the hexagonal face X height of the hexagonal Area of the hexagonal face=area of each triangle X6 c a a=2r a h a APF =0.

SC-coordination number 6 Hari Prasad .

• Coordination # = 6 (# nearest neighbors) Hari Prasad .

BCC-coordination number 8 Hari Prasad .

Hari Prasad .

FCC-coordination number 4+4+4=12 Hari Prasad .

Hari Prasad .

HCP-coordination number 3+6+3=12 Hari Prasad .

Theoretical Density.023 x 1023 atoms/mol Hari Prasad .  MassofAtoms inUnit Cell Density =  = Total Volume ofUnit Cell  = where nA VC NA n = number of atoms/unit cell A = atomic weight VC = Volume of unit cell = a3 for cubic NA = Avogadro’s number = 6.

00 g/mol R = 0.00 mol a 3 6.  • Ex: Cr (BCC) A = 52.125 nm n=2 R a = 4R/ 3 = 0.19 g/cm3 .023 x 1023  theoretical = 7.Theoretical Density.18 g/cm3  actual atoms Hari Prasad mol = 7.2887 nm a atoms unit cell = volume unit cell g 2 52.

Polymorphism • Two or more distinct crystal structures for the same material (allotropy/polymorphism) iron system   liquid   titanium 1538ºC   . graphite FCC 912ºC BCC Hari Prasad -Fe . -Ti -Fe BCC 1394ºC carbon -Fe diamond.

Miller indices Miller indices: defined as the reciprocals of the intercepts made by the plane on the three axes. Hari Prasad .

Procedure for finding Miller indices Step 1 Determine the intercepts of the plane along the axes X. b and c. Hari Prasad .Y and Z in terms of the lattice constants a.

Step 2 Determine the reciprocals of these numbers. Hari Prasad .

Step 3 Find the least common denominator (lcd) and multiply each by this lcd Hari Prasad .

Hari Prasad .Step 4 The result is written in parenthesis. This is called the `Miller Indices’ of the plane in the form (h k l).

0.3.0) (2.0.Miller Indices for planes (0.0)  Find intercepts along axes → 2 3 1  Take reciprocal → 1/2 1/3 1  Convert to smallest integers in the same ratio → 3 2 6  Enclose in parenthesis → (326) .1) (0.

Z Plane ABC has intercepts of 2 units along X-axis. 3 units along Y-axis and 2 units along Z-axis. C B Y A X Hari Prasad .

Step 2: The reciprocals are 1/2. we get.DETERMINATION OF ‘MILLER INDICES’ Step 1: The intercepts are 2. Multiplying each reciprocal by lcd. 3. 1/3 and 1/2. Step 3: The least common denominator is ‘6’. Step 4:Hence Miller indices for the plane ABC is (3 2 3) Hari Prasad . 3 and 2 on the three axes.2 and 3.

. 1.  Thus the planes whose intercepts are 1. are all represented by the same set of Miller indices. Hari Prasad .  A plane passing through the origin is defined in terms of a parallel plane having non zero intercepts. the important features of Miller indices are. -3. The Miller indices do not only define a particular plane but also a set of parallel planes.e. i.-3 etc.  A plane which is parallel to any one of the co-ordinate axes has an intercept of infinity ().e.  Therefore the Miller index for that axis is zero. the corresponding index is zero. for an intercept at infinity.IMPORTANT FEATURES OF MILLER INDICES For the cubic crystal especially.2.-3.  All equally spaced parallel planes have same ‘Miller indices’ i.1. 2.2.

. .3b and 4c the along the crystallographic axes. we get 6 -4 and 3  Step 4: Hence the Miller indices for the plane is 6 4 3 Hari Prasad  .Worked Example:  Calculate the miller indices for the plane with intercepts 2a.3 and 4  Step 1: The intercepts are 2.  The intercepts are 2. -3 and 4 along the 3 axes  Step 2: The reciprocals are  Step 3: The least common denominator is 12. Multiplying each reciprocal by lcd.

Intercepts → 1   Plane → (100) Family → {100} → 3 Intercepts → 1 1  Plane → (110) Family → {110} → 6 Intercepts → 1 1 1 Plane → (111) Family → {111} → 8 (Octahedral plane) .

Miller Indices :   (100) Hari Prasad .

Intercepts :   a . a . ∞ Miller Indices :   (110) Hari Prasad . 1 . ∞ Fractional intercepts :   1 .

a .Intercepts :   a . a Fractional intercepts :   1 . 1 . 1 Miller Indices :   (111) Hari Prasad .

1 .Intercepts :   ½ a . ∞ Fractional intercepts :   ½ . a . ∞ Miller Indices :   (210) Hari Prasad .

Hari Prasad .

Z

(101)

Y

X

Hari Prasad

(122)

Hari Prasad

(211)
Hari Prasad

these are measured in terms of the unit cell dimensions a. Hari Prasad . the crystallographic planes are fictitious planes linking nodes. ions or molecules) of a crystal.Crystallographic Directions  The crystallographic directions are fictitious lines linking nodes (atoms.  The length of the vector projection on each of the three axes is determined. b.  Similarly. and c.

Choose a perpendicular plane to that direction. the Miller indices of the perpendicular plane is written within a square bracket to represent the Miller indices of the direction like [ ].  Find the Miller indices of that perpendicular plane. To find the Miller indices of a direction. Hari Prasad .  The perpendicular plane and the direction have the same Miller indices value.  Therefore.

Summary of notations Symbol Directio n Plane Point [] [uvw] <> <uvw> () (hkl) {} {hkl} .xyz.. :: :xyz: Alternat e symbols → Particular direction → Family of directions → Particular plane (( )) → Family of planes [[ ]] → Particular point → Family of point [[ ]] *A family is also referred to as a symmetrical set . .

and [111] directions within a unit cell Hari Prasad . [110]. there will exist both positive and negative coordinates. which are represented by a bar over the appropriate index. Thus negative indices are also possible. the 1 The above image shows [100].For each of the three axes. For example.

and therefore no translation is necessary. Reduction of these numbers to the lowest set of integers is accompanied by multiplication of each by the factor 2. Projections of this vector onto the x. respectively. which are then enclosed in brackets as [120]. and 0 in terms of the unit cell parameters (i. as drawn. and z axes are.e. and c are dropped). 1. and 0. passes through the origin of the coordinate system.The vector. y.This yields the integers 1.1/2. which become 1/2. 2. b. when the a.. b. Hari Prasad . and 0c.

Hari Prasad .

The two directions are [2 1 1] and [1 1 2] We know that the angle between the two directions. cos   u1 u 2  v1 v 2  w1 w 2 (u12  v12  w12 )½  (u 22  v 22  w 22 )½ Hari Prasad .Worked Example  Find the angle between the directions [2 1 1] and [1 1 2] in a cubic crystal.

w1 = 1.  In this case. u1 = 2. w2 = 2  cos   (2  1)  (1  1)  (1  22  12  l 2  (or) cos  = 0. v2 = 1. v1 = 1. u2 = 1.833  = 35° 3530. Hari Prasad 2) 12  12  22  5 6 .

materials.uk/repository/doitpoms/tlp/miller_indices/indexing_a_plane_e mbed.Reference http:// core.materials.ac.ac.ac.swf http:// core.uk/repository/doitpoms/tlp/miller_indices/drawing_lattice_plane s.swf Hari Prasad .materials.uk/repository/doitpoms/tlp/miller_indices/miller.swf http://core.