MSC Crystal Structure Lecture 2024 PDF
MSC Crystal Structure Lecture 2024 PDF
MSC Crystal Structure Lecture 2024 PDF
(Material Science I)
CRYSTAL STRUCTURES
Crystal structure.
Density Computations
SPACE LATTICE
CRYSTAL STRUCTURE
LATTICE PARAMETERS
CRYSTAL SYSTEMS
BRAVAIS LATTICES
At the end of this Lecture on crystallography,
one should be able to
Unit cell:
IT is Smallest repetitive volume which contains the complete lattice
pattern of a crystal.
IT is the smallest group of atoms whose repetition makes a crystalline
solid.
Unit cells are parallelepipeds or prisms having three sets of parallel faces
IT is the basic structural unit or building block of the crystal structure
IT is chosen to represent the symmetry of the crystal structure.
Unit cell dimensions measured in angstroms with 1A = 10-10m.
IT is a regularly ordered arrangement of atoms with a fixed geometry
relative to one another.
It small repeating entity of the atomic structure.
IT is a spatial arrangement of atoms which is tiled in three-dimensional space to describe the
crystal.
IT is a fundamental building block of a crystal structure, which can generate the complete crystal
by repeating its own dimensions in various directions.
IT is the smallest part of the unit cell, which when repeated in all three directions, reproduces
the lattice.
A unit cell of the crystal is an imaginary parallel-sided region from which the
entire crystal can be built up.
IT is a fundamental building block of a crystal structure, which can generate the complete
crystal by repeating its own dimensions in various directions.
IT is Smallest repeat unit/entity of a lattice.
The basic building block of the crystal structure.
Defines the crystal structure by its geometry and atom positions.
Represents symmetry of the crystal structure.
IT is the smallest 3D repeating unit of a
crystal structure representative of its:
• atomic structure
• chemical composition
• crystal symmetry.
Primitive lattice: P having lattice points only at the corners of the unit cell.
Body centred lattice: I having lattice points at the corners as well as at the
Ionic bond:
• Electrical attraction between ions of opposite charge (Na+, Cl-)
•90% minerals are ionic compounds.
Covalent bond:
• shared electrons where electrons not readily lost/gained
•E.g. Diamond.
Metallic bond:
• free-electron sharing in metallic atoms (loose electrons)
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When describing crystalline structures, atoms are considered as being solid
spheres having well-defined diameters.
Atomic hard sphere model -> in which spheres representing nearest-
neighbor atoms touch one another
Lattice is a regularly spaced 3D array of points coinciding with atom
positions (or centers).
The periodicity of atoms in crystalline solids can be described by a network of
points in space called lattice.
Lattice - infinite , perfectly periodic array of points in a space.
Lattice: 3D array of points coinciding with atom positions (center of spheres).
It‟s the regular geometrical arrangement of points in a crystal space, such a
way that every point has identical surrounding.
Translationally periodic arrangement of points in space is called a lattice
Lattice Crystal
Motif
+
Crystal
=
BASIS
A crystal structure is formed by associating every lattice point with
an unit assembly of atoms or molecules identical in composition,
arrangement and orientation.
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CRYSTAL STRUCTURE
= +
Motif or basis: an atom or a group of atoms associated with each lattice point
All unit cells may be described via these vectors and angles.
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LATTICE PARAMETERS
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Unit cell: smallest repetitive volume which contains the complete lattice
pattern of a crystal.
7 crystal systems
14 crystal lattices
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Crystal system
Crystal Systems: Crystal ―C‖ (vertical axis) is elongated
One side not equal
structures are divided into
groups according to unit cell
geometry (symmetry). One side not equal
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x, y, z : Coordinate systems
a, b, c : Edge lengths
Lattice parameter (e.g., a,b,c, α, β, γ) determine the crystal system. There are seven
crystal systems which are Cubic, Tetragonal, Hexagonal, Rhombohedral (Trigonal),
Monoclinic, Triclinic.
For a crystalline solid, when the repeated arrangement of
atoms is perfect or extends throughout the entirety of the
specimen without interruption, the result is a single
crystal
If the extremities of a single crystal are permitted to grow
without any external constraint, the crystal will assume a
Garnet
regular geometric shape having flat faces
Within the past few years, single crystals have become
extremely important in many of our modern technologies.
Single crystal is a crystalline material that is made of only
one crystal ( no grain boundaries).
Most crystalline solids are composed of a collection of many
small crystals or grains; such materials are termed
polycrystalline
Initially, small crystals or nuclei form at various positions.
These have random crystallographic orientations.
Polycrystalline material is a material comprised of many
crystals (single-crystal material that has only one crystal).
Growth of the crystallites; the obstruction of some grains
that are adjacent to one another
Upon completion of solidification, grains having irregular
shapes have formed
The grain structure as it would appear under the
microscope; dark lines are the grain boundaries
there exists some atomic mismatch within the region where
two grains meet; this area, called a grain boundary
3. Anisotropy
The physical properties of single crystals of some substances depend on the crystallographic
direction in which measurements are taken
This directionality of properties is termed anisotropy
The extent and magnitude of anisotropic effects in crystalline materials are functions of the
symmetry of the crystal structure.
For many polycrystalline materials, the crystallographic orientations of the individual grains
are totally random.
Under these circumstances, even though each grain may be anisotropic, a specimen
composed of the grain aggregate behaves isotropically
Also, the magnitude of a measured property represents some average of the directional
values.
The magnetic properties of some iron alloys used in transformer cores are anisotropic—that
is, grains (or single crystals) magnetize in a <100>-type direction easier than any other
crystallographic direction
CLASSIFICATION OF SOLIDS
Solids can broadly be classified into two types based on the
arrangement of units of matter.
The units of matter may be atoms, molecules or ions.
They are,
Crystalline solids and
Non-crystalline (or) Amorphous solids
In a Crystalline solid, atoms are arranged in an orderly manner. The
atoms are having long range order.
Example : Iron, Copper and other metals, NaCl etc.
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Non-crystalline solids lack systematic and regular arrangement of atoms over
relatively large atomic distances. Also called amorphous (without form)
Compare SiO2 . Crystalline structure has ordered atoms while non-crystalline
structure has disorder atoms.
Each Si atom is bonded to 3 O atoms in crystalline as well as non-crystalline
structures.
In amorphous solids, the constituent particles are not arranged in an orderly
manner. They are randomly distributed.
They do not have directional properties and so they are called as `isotropic’
substances.
They have wide range of melting point and do
not possess a regular shape. Crystalline Non-Crystalline
Examples:
Glass, Plastics, Rubber etc.,
ATOMIC ARRANGEMENT IN CRYSTALS
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Crystalline materials...
• atoms pack in periodic, 3D arrays
• typical of: -metals
-many ceramics
-some polymers crystalline SiO2
Adapted from Fig. 3.23(a),
Callister & Rethwisch 8e.
Si Oxygen
Noncrystalline materials...
• atoms have no periodic packing
• occurs for: -complex structures
-rapid cooling
"Amorphous" = Noncrystalline noncrystalline SiO2
Adapted from Fig. 3.23(b),
Callister & Rethwisch 8e.
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• Some engineering applications require single crystals:
-- diamond single -- turbine blades
crystals for abrasives Fig. 8.33(c), Callister &
Rethwisch 8e. (Fig. 8.33(c)
(Courtesy Martin Deakins,
courtesy of Pratt and
GE Superabrasives,
Whitney).
Worthington, OH. Used
with permission.)
-- Ex: Quartz fractures more easily along some crystal planes than
others.
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Anisotropic
• Most engineering materials are polycrystals.
54 23 June 2024
The Structure of Metals
SC (Simple Cubic)
BCC (Body-Centred Cubic)
1 atom
2 atoms FCC (Face Centred Cubic)
4 atoms
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PRIMITIVE CELL
It is the smallest unit cell in volume constructed by primitives. It consists of only one full
atom .
A primitive cell is one, which has got the points or atoms only at the corners of the unit
cell.
If a unit cell consists of more than one atom, then it is not a primitive cell.
For each crystal structure there is a conventional unit cell, usually chosen to make the
resulting lattice as symmetric as possible. However, the conventional unit cell is not
always the smallest possible choice. A primitive unit cell of a particular crystal structure is
the smallest possible unit cell one can construct such that, when tiled, it completely fills
space.
Example for primitive cell :Simple Cubic unit cell.
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Simple cubic (or primitive cubic) unit cells
are relatively rare. The atoms occupy the
corners of a cube.
The coordination number is 6, and
The packing efficiency is only 52.4%.
Atoms per unit cell- SC
Corners atoms = 8 x 1/8 =1 } 1 • Coordination # = 6
(# nearest neighbors)
1 atom in SC unit
Coordination # = 8
BCC -> a cubic unit cell with atoms located at all eight corners and a
single atom at the cube center Center and corner atoms touch one
another along cube diagonals .
Example: Iron (Fe)
Good strength
Moderate ductivity
Metallic Crystal Structure continue …….
Body Centered Cubic
a= 4R / √3
a= lattice parameters for BCC
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Face atoms= 6 x ½ =3
Corners atoms = 8 x 1/8 =1
Face atoms (3)+Corners atoms(1)= 4
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Metallic Crystal Structure continue ..
Face Centered Cubic
where,
R: Radius of atom
a: cube edge
a2 + a2 = (4R)2
2a2 = (4R)2 = 16R2
a = 4R/ √2
a= lattice parameters for FCC 67
FCC -> a unit cell of cubic geometry, with atoms located at each of the
corners and the centers of all the cube faces
For the fcc crystal structure, each corner atom is shared among eight unit
cells, whereas a face-centered atom belongs to only two
How many atoms in a unit cell? one-eighth of each of the eight corner atoms
and one-half of each of the six face atoms, or a total of four whole atoms,
may be assigned to a given unit cell
copper, aluminum, silver, and gold have fcc
Cell volume= cube volume (generated from the center of atom at corner)
FCC crystal structure:
(a) hard-ball model;
(b) unit cell; and
(c) single crystal with many unit cells
Example (Al)
Moderate strength
Good ductility
For metals, each atom has the same number of
touching atoms, which is the coordination
number
For fcc, coordination number is 12
The APF (Atomic Packing Factor) is the sum of
the sphere volumes of all atoms within a unit cell
divided by the unit cell volume
The HCP structure has the primitive cell of the hexagonal lattice, with a
basis of two identical atoms
Atom positions: 000, 2/3 1/3 ½ (remember, the unit axes are not all
perpendicular)
Each of top and bottom faces of the unit cell consist of 6 atoms that form
regular hexagons and surround a single atom in the center
Another plane that provides 3 additional atoms to the unit cell is
situated between the top and bottom planes
The atoms in this mid-plane have as nearest neighbors atoms in both of
the adjacent two planes.
The number of nearest- neighbours is 12.
6 atoms Coordination # = 12
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Metallic Crystal Structure continue
The Hexagonal Close-Packed
6 Atoms at top 12
6 Atoms at bottom
2 Centre face atoms
3 Mid plane atoms
12 x 1/6 = 2
2 x 1/2 = 1 6 atoms/unit cell
Mid plane 3
Co-ordinate number: 12 (HCP or FCC)
e.g., Cd, Zn, Mg, Ti
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The hexagonal close-packed (hcp) crystal structure:
(a) unit cell; and
(b) single crystal with many unit cells
Example: Beryllium, Zinc
Low strength
Low ductivity
The equivalent of six atoms is contained in each unit cell
If a and c represent, respectively, the short and long unit cell
dimensions the c/a ratio should be 1.633
The coordination number and the APF for the HCP are the
same as for FCC: 12 and 0.74, respectively
The HCP metals include cadmium, magnesium, titanium, and
zinc, etc
Polymorphism: Some metals and non-metals may have more
than one crystal structure . This phenomenon is known as
Polymorphism, e.g., Iron has BCC structure at room
temperature , but FCC structure at 912C.
Allotropy: When the above phenomenon is found in elemental
solids, called Allotropy, e.g., C has two allotropes: Graphite is
formed at room temperature and Diamond is formed at high
temperature and pressure.
Polymorphism is the ability of solid to exist in more than one
crystal form
Note the difference in properties due to change
in crystal structure of same metal/element
Atoms may assemble into crystalline or amorphous structures.
Common metallic crystal structures are FCC, BCC, and HCP.
• Coordination number and APF are the same for both FCC and HCP
crystal structures.
We can predict the density of a material, provided we know the atomic
weight, atomic radius, and crystal geometry (e.g., FCC, BCC, HCP).
Crystallographic points, directions and planes are specified in terms
of indexing schemes.
Crystallographic directions and planes are related to atomic linear
densities and planar densities.
In crystalline solids, the atoms, ions or molecules are arranged in an
ordered and symmetrical pattern that is repeated over the
entire crystal.
The smallest repeating structure of a solid is called a unit cell, which is
like a brick in a wall.
Unit cells combine to form a network called a crystal lattice.
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SUMMARY-Cont.
Materials can be single crystals or polycrystalline.
Material properties generally vary with single crystal orientation (i.e., they are anisotropic),
but are generally non-directional (i.e., they are isotropic) in polycrystals with randomly
oriented grains.
Some materials can have more than one crystal structure. This is referred to as polymorphism
(or allotropy).
X-ray diffraction is used for crystal structure and interplanar spacing determinations.
The study of repetition in crystals is called crystallography.
To understand X-ray diffraction, must first understand repetition in crystals
"X-ray diffraction" is important method for study of materials.
In crystals, atom groups (unit cells) are repeated to form a solid material.
Lattice - infinite , perfectly ,periodic array of points in a space
Every crystal structure has a unit cell
Smallest unit into which a crystal structure can be broken down
that sill retains the properties of the whole structure
?Any Question
بالتوفيق ان شاء هللا
Prof.Dr. Mohamed A. Alaalam
أ.د /محمد أحميدة العالم
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