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Crystal Structure

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Crystal Structure

Uploaded by

Manit Grover
Copyright
© © All Rights Reserved
Available Formats
Download as PPTX, PDF, TXT or read online on Scribd
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Crystal structure

To discuss crystalline structures it is useful to consider atoms as being


hard spheres with well-defined radii. In this hard-sphere model, the
shortest distance between two like atoms is one diameter.
We can also consider crystalline structure as a lattice of points at
atom/sphere centers.
Crystalline material: atoms self-organize in a periodic array
Single crystal: atoms are in a repeating or periodic array
over the entire extent of the material
Polycrystalline material: comprised of many small crystals

or grains
The unit cell is the smallest structural unit or building block
that can describe the crystal structure. Repetition of the
unit cell generates the entire crystal.
Example: 2D honeycomb net can be represented by translation of two
adjacent atoms that form a unit cell for this 2D crystalline structure
Metallic Crystal Structures

• Metals are usually (poly)crystalline; although formation of


amorphous metals is possible by rapid cooling. the atomic
bonding in metals is non-directional ⇒ no restriction on
numbers or positions of nearest-neighbor atoms ⇒ large
number of nearest neighbors and dense atomic packing.
• The most common types of unit cells are the
Face centred cubic (FCC), the body-centered cubic (BCC)
and the hexagonal close-packed (HCP).
Face-Centered Cubic (FCC) Crystal Structure (I)

• Atoms are located at each of the corners and on the


Centers of all the faces of cubic unit cell
• Cu, Al, Ag, Au have this crystal structure.

R
The hard spheres or ion cores touch one another across a
face diagonal ⇒ the cube edge length, a= 2R√2.

The coordination number, CN = the number of closest


neighbours to which an atom is bonded = number of
touching atoms, CN = 12

Number of atoms per unit cell, n = 4.


In FCC unit cell we have: 6 face atoms shared by two cells:
6 x 1/2 = 3; 8 corner atoms shared by eight cells: 8 x 1/8 = 1

Atomic packing factor, APF = fraction of volume occupied by


hard spheres = (Sum of atomic volumes)/(Volume of cell) =
0.74 (maximum possible)
FCC can be represented by a stack of close-packed planes
(planes with highest density of atoms).
Body-Centred Cubic (BCC) Crystal Structure
Atom at each corner and at centre of cubic unit Cell.
Cr, α-Fe, Mo have this crystal structure.

The hard spheres touch one another along


cube diagonal, the cube edge length,
a= 4R/√3
The coordination number, CN = 8
Number of atoms per unit cell, n = 2
Atomic packing factor, APF = 0.68
Hexagonal Close-Packed Crystal Structure

•HCP is one more common structure of metallic crystals.


•Six atoms form regular hexagon, surrounding one atom
in center. Another plane is situated halfway up unit cell
(c-axis), with 3 additional atoms situated at interstices of
hexagonal (close-packed) planes.
•Cd, Mg, Zn, Ti have this crystal structure

Unit cell has two


lattice parameters a
and c. Ideal ratio
c/a = 1.633
• The coordination number, CN = 12 (same as in FCC)
• Number of atoms per unit cell, n = 6.
3 mid-plane atoms shared by no other cells: 3 x 1 = 3
12 hexagonal corner atoms shared by 6 cells: 12 x 1/6 = 2
2 top/bottom plane center atoms shared by 2 cells:
2 x 1/2 = 1
• Atomic packing factor, APF = 0.74 (same as in FCC)
• All atoms are equivalent
• Close-packed Structures (FCC and HCP)
Both FCC and HCP crystal structures may be generated by
the stacking of close-packed planes.
The difference between the two structures is in the stacking
Sequence.

HCP: ABABAB...

FCC: ABCABCABC…
FCC: Stacking Sequence ABCABCABC...

Third plane is placed above the “holes” of the first plane not covered
by the second plane
HCP: Stacking Sequence ABABAB...

Third plane is placed


directly above the
first plane of atoms
Density Computations
Since the entire crystal can be generated by the repetition
of the unit cell,
the density of a crystalline material, ρ = the density of the unit cell =
(atoms in the unit cell, n ) × (mass of an atom, M)/ (the volume of the
cell, Vc)
Atoms in the unit cell, n = 2 (BCC); 4 (FCC); 6 (HCP)
Mass of an atom, M = Atomic weight, A, in amu (or g/mol) is
given in the periodic table. To translate mass from amu to grams
we have to divide the atomic weight in amu by the Avogadro
number NA = 6.023 × 1023 atoms/mol
The volume of the cell, Vc = a3
a = 2R√2 (FCC); a = 4R/√3 (BCC)
• where R is the atomic radius
Polymorphism and Allotropy

Some materials may exist in more than one crystal structure,


this is called polymorphism. If the material is an elemental
solid, it is called allotropy.
An example of allotropy is carbon, which can exist as diamond,
graphite, and amorphous carbon.

Pure, solid carbon occurs in three crystalline forms – diamond,


graphite; and large, hollow fullerenes. Two kinds of fullerenes
are shown here: buckminsterfullerene (buckyball) and carbon
Nano-tube.
Single Crystals and Polycrystalline Materials

Single crystal: atoms are in a repeating or


periodic array over the entire extent of the
material.
Polycrystalline material: comprised of many
small crystals or grains. The grains have
different crystallographic orientation.
There exist atomic mismatch within the
regions where grains meet. These regions
are called grain boundaries.
Anisotropy
Non-Crystalline (Amorphous) Solids

In amorphous solids, there is no long-range order. But


amorphous does not mean random, in many cases there is
some form of short-range order.

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