Chapter 1

24-Oct-13
Biomaterials-chapter-1
Learning Objectives
Describe the difference in atomic/molecular structure between
Crystalline and Noncrystalline materials.
Draw unit cells
Derive the relationships between unit cell edge length and atomic radius
Compute the densities given their unit cell dimensions
Specify the miller indices
Describe the different types of imperfections
describe the atomic mechanisms of diffusion.
Write Fick's first and second laws in equation form, and define all
parameters
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Introduction
Solid materials may be classified according to the regularity
with which atoms or ions are arranged with respect to one
another.
A crystalline material is one in which the atoms are situated in a
repeating or periodic array over large atomic distances;
All metals, many ceramic materials, and polymers form
crystalline structures under normal solidification conditions
The properties of some materials are directly related to their
crystal structures.
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Contd
Significant property difference exist between crystalline and non
crystalline of the same materials
Non-crystalline - those that do not crystallize long-range.
atomic order is absent
When describing crystalline structures, atoms (or ions) are

thought of as being solid spheres having well-defined diameters.
This is termed the atomic hard sphere model in which spheres
representing nearest-neighbor atoms touch one another.
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Contd
The term lattice is used in the context of crystal structures;
in this sense lattice means a three dimensional array of points
coinciding with atom positions (or sphere centers)
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Crystal Structure of Solids

Unit Cells
The atomic order in crystalline solids indicates that small
groups of atoms form a repetitive pattern.
Thus, in describing crystal structures, it is often convenient to
sub divide the structure into small repeat entities called unit
cells.
Unit cells for most crystal structures are parallelepipeds or
prisms having three sets of parallel faces
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Contd
A unit cell is chosen to represent the symmetry of the
crystal structure, where in all the atom positions in the
crystal may be generated by translations of the unit cell
integral distances along each of its edges.
The unit cell is the basic structural unit or building
block of the crystal structure and
It defines the crystal structure by virtue of its
geometry and the atom positions within.
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Unit cell Parameters

The type of atoms and their radii, R.
Cell dimensions (Lattice spacing a, b and c) in terms of R and
Angle between the axis , and
number of atoms per unit cell, n
the coordination number, which is the number of closest
neighbors to which an atom is bonded, CN
APF, the atomic packing factor, which is the fraction of the
volume of the cell actually occupied by the hard spheres.
APF = Sum of atomic volumes/Volume of cell.
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Metallic Crystal Structures

Three relatively simple crystal structures are found for most
of the common metals:
face-centered cubic(FCC)
body-centered cubic(BCC), and
hexagonal close-packed(HCP)
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FaceFace-Centered Cubic Crystal Structure(BCC)

Atoms located at each of the corners and the centers of all the
cube face
diagonal
spheres or ion cores touch one another across a face diagonal;

the cube edge length a and the atomic radius R are related
through:
For the FCC crystal structure, each corner atom is shared among
eight unit cells, whereas a facecentered atom belongs to only two
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Contd
Two other important characteristics of a crystal structure are:
the coordination number(CN) and
the atomic packing factor (APF).
For FCC, CN is 12.
the front face atom has four corner nearest-neighbor atoms surrounding it,
four face atoms that are in contact from behind, and
four other equivalent face atoms residing in the next unit cell to the front,
which is not shown.
For the FCC structure, the APF is 0.74

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Body-Centered Cubic Crystal Structure(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
Aggregate of many
cells representation
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Reduced cell
representation
Hard sphere cell
12
Contd
unit cell length a and atomic radius R are related through:
Chromium, iron, tungsten, as well as several other metals

exhibit a BCC structure.
Two atoms are associated with each BCC unit cell (n=2)
The equivalent of one atom from the eight corners, each of
which is shared among eight unit cells, and the single center
atom
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Contd
The CN for the BCC crystal structure is 8
each center atom has as nearest neighbors its eight
corner atoms
the atomic packing fact or (APF) for BCC is 0.68
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Hexagonal Close-Packed Crystal Structure

The top and bottom faces of the unit cell consist of six atoms
that form regular hexagons and surround a single atom in the
center
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Contd
Another plane that provides three 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 equivalent of six atoms is contained in each unit cell;
one-sixth of each of the 12 top and bottom face corner atoms
one-half of each of the 2 center face atoms, and
all 3 mid plane interior atoms
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Contd
The CN and the APF for the HCP crystal structure are
the same as for FCC: 12 and 0.74, respectively
If a and c represent, respectively, the short and long unit
cell dimensions
The c/a ratio should be 1.633
for some HCP metals this ratio deviates from the
ideal value.
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Example
Calculate the volume of an FCC unit cell in
terms of the atomic radius, R.
Solution
The atoms touch one another across a facediagonal the length of which is 4R. Since the unit
cell is a cube, its volume is where a3 is the cell
edge length.
From the right triangle on the face,
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Example-2
Show that the atomic packing factor for the FCC crystal structure is 0.74.
Solution
The APF is defined as the fraction of solid sphere volume in a unit cell, or
Both the total atom and unit cell volumes may be calculated in terms of
the atomic radius R. The volume for a sphere is (4/3)R3 and since there
are four atoms per FCC unit cell
the total FCC atom (or sphere) volume is:
the total unit cell volume is:
Therefore, the atomic packing factor is:
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Density Computations
A knowledge of the crystal structure of a metallic solid permits
computation of its theoretical density through the relationship:
VC = volume of the unit cell

A = atomic weight
n = number of atoms associated with each unit cell
NA = Avogadros number (6.023 x 1023 atoms/mol)
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Example-3
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Home Work
1. For the HCP crystal structure, show
that the ideal ratio a/c is 1.633.
2. For the HCP Show that the atomic
packing factor for HCP is 0.74
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Single and Polycrystalline Structures

Single Crystals:
periodic and repeated arrangement
of atoms
the whole solid is one crystal.
have flat faces and regular
geometric shapes and structure.
Polycrystalline Materials:
A
solid
composed
of
many
crystalline grains, not aligned with

each other.
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Since there are many different possible crystal structures, it is

sometimes convenient to divide them into groups according to
unit cell configurations and/or atomic arrangements.
The unit cell geometry is completely defined in terms of six
parameters:
1. the three edge lengths a, b, and c, and
2.
the three inter-axial angles , , and .
These are indicated in Figure, and are sometimes termed

the lattice parameters of a crystal structure.
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Contd
On this basis there are seven different possible
combinations of a, b, a, , and angles , , and
each of which represents a distinct crystal system
A unit cell with x, y, and z
coordinate
axes,
showing
axial lengths (a, b, and c) and

inter-axial angles (, and )
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When dealing with crystalline materials, it often becomes

necessary to specify a particular point within a unit cell, a
crystallographic direction, or some crystallographic plane of
atoms.
Labeling conventions have been established in which three
numbers or indices are used to designate point locations,
directions, and planes.
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The position of any point located within a unit cell may be

specified in terms of its coordinates as fractional multiples of
the unit cell edge lengths (i.e., in terms of a, b, and c).
We specify the position of P in terms of the generalized
coordinates q, r, and s.
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Contd
q is some fractional length of a along the x- axis

r is some fractional length of b along the y- axis and
s is some fractional length of c along the z- axis
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Contd
Example :
For the unit cell shown in the
accompanying sketch , locate the
point having coordinates 1
Specify point coordinates for all
atom positions for a BCC and FCC
unit cells.
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Contd
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A crystallographic direction is basically a vector between two

points in the crystal.
Procedure
1. A vector of convenient length is positioned such that it passes
through the origin of the coordinate system.
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.
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Contd
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.
For each of the three axes, there will exist both positive and
negative coordinates.
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Contd
Thus negative indices are also possible, which are represented by
a bar over the appropriate index
Example :
Determine the indices for the direction shown in the
accompanying figure
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Contd
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Imperfections in Solids
Thus far it has been assumed that perfect order exists throughout
crystalline materials on an atomic scale.
However, such an idealized solid does not exist
all contain large numbers of various defects or imperfection.
The properties of some materials are profoundly influenced by
the presence of imperfections.
Consequently, it is important to have a knowledge about:
the types of imperfections that exist and
the roles they play in affecting the behavior of materials.
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The influence is not always adverse, and often specific

characteristics are deliberately fashioned by the introduction of
controlled amounts or numbers of particular defects.
For ease of their characterization, defects are classified:
on the basis of their geometry, which is realistic as
defects are disrupted region in a volume of a solid.
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Classification
Point Defect(0D)
are imperfect point like regions in the crystal
Different point defects are :
Vacancy
Interstitial
Substitutional atom
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Vacancies
The simplest of the point defects
Vacant lattice site, one normally occupied from which an atom
is missing.
All crystalline solids contain vacancies

The equilibrium number of vacancies, Nv for a given quantity
of material depends on and increases with temperature
according to:
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Contd
N - is the total number of atomic sites

Qv - is the energy required for the formation of a vacancy
T - is the absolute temperature in Kelvin
k - is the gas or Boltzmanns constant
=1.38*10-23J/atom.K OR 8.62*10-5eV/atom.K
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Homework
Calculate the equilibrium number of vacancies per
cubic meter for copper at10000C. The energy for
vacancy formation is 0.9eV/atom; the atomic
weight and density (at 10000C) for copper are
63.5 g/mol and 8.4 g/cm3, respectively.
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Interstitial
A self-interstitial is an atom from the crystal that is crowded
into an interstitial site, a small void space that under ordinary
circumstances is not occupied.
In metals, a self-interstitial introduces relatively large

distortions in the surrounding lattice because that atom is
substantially larger than the interstitial position in which it is
situated
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Contd
Consequently, the formation of this defect is not highly
probable, and it exists in very small concentrations, which are
significantly lower than for vacancies.
It may be the same type of atom as the rest surrounding it (self
interstitial) or a foreign impurity atom.
Interstitialcy is most probable if the atomic packing factor is low
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Substitutional
Another way an impurity atom can be fitted into a crystal
lattice is by substitution
A substitutional atom is a foreign atom occupying original
lattice position by displacing the parent atom.
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Contd
In the case of interstitial and foreign atoms (both interstitial
and substitutional), there is a change in the coordination of
atoms around the defect. This means that the forces are not
balanced in the same way as for other atoms in the solid,
which results in lattice distortion around the defect.
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Line defect(1D)defect(1D)-Dislocations
A dislocation is a linear or one-dimensional defect around
which some of the atoms are misaligned
They are abrupt changes in the regular ordering of atoms
along a line (dislocation line) in the solid
They occur in high densities and strongly influence the
mechanical properties of material
Two types
1) Edge dislocation
2) Screw dislocation
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Edge Dislocation
it is a linear defect that centers around the line that is defined
along the end of the extra half-plane of atoms
When enough force is applied from one side of the crystal

structure, this extra plane passes through planes of atoms
breaking and joining bonds with them until it reaches the grain
boundary
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Screw Dislocation
Another type of dislocation, called a screw dislocation, exists,
which may be thought of as being formed by a shear stress that
is applied to produce the distortion shown in figure below:
the upper front region of the crystal is shifted one atomic
distance to the right relative to the bottom portion
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Contd
Most dislocations found in crystalline materials are probably
neither pure edge nor pure screw, but exhibit components of both
types; these are termed mixed dislocations.
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Interfacial defects (2D)

Interfacial defects can be defined as boundaries that have two
dimensional imperfections in crystalline solids, and have

different crystal structures and/or crystallographic orientations
on either side of them( external surfaces, grain boundaries, both
small- and high-angle). pppp-115
Example: Grain Boundary : the boundary
separating two small grains or crystals having
different
crystallographic
orientation
in
polycrystalline materials.
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Bulk or Volume Defects

These include pores, cracks, foreign inclusions, and other
phases.
They are normally introduced during processing and fabrication
steps.
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Diffusion
The phenomenon of material transport by atomic motion
(atomic level)
For an atom to make such a move, two conditions must be

met:
1) there must be an empty adjacent site, and
2) the atom must have sufficient energy to break bonds
with its neighbor atoms and then cause some lattice
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distortion during the
displacement
52
Mechanisms of Diffusion
1. Vacancy
2. Interstitial
3. Substitution
Vacancy diffusion
The interchange of an atom from a normal lattice position to an
adjacent vacant lattice site or vacancy
This process necessitates the presence of vacancies
Since diffusing atoms and vacancies exchange positions, the
diffusion of atoms in one direction corresponds to the motion of
vacancies in the opposite direction.
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Contd
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Interstitial Diffusion
Involves atoms that migrate from an interstitial position to a
neighboring one that is empty.
This mechanism is found for interdiffusion of impurities such
as hydrogen, carbon, nitrogen, and oxygen, which have atoms
that are small enough to fit into the interstitial positions
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SteadySteady-State Diffusion
Diffusion is a time-dependent process
i.e. in a macroscopic sense, the quantity of an element that is
transported within another is a function of time.
Rate of mass transfer (rate of diffusion) is given by:
Where:
J- diffusion flux
M- mass or equivalent number of atoms
A - area across which diffusion is occurring and
t - is the elapsed diffusion time
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Contd
If the diffusion flux does not change with time, a steadystate condition exists.
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Contd
If the diffusion flux does not change with time, a steady-state
condition exists.
The
mathematics
of
steady-state
diffusion in a single (x) direction is

express in Ficks First Law
Where:
D - diffusion coefficient
(dC/dx) -concentration gradient
Driving force is concentration gradient

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Example
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Contd
59
Contd
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NonNon-steadysteady-Sate Diffusion
diffusion flux and the concentration gradient at some particular
point in a solid vary with time, with a net accumulation or
depletion of the diffusing species resulting.
Most practical diffusion situations are non-steady-state ones.
Ficks Second Law

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24-Oct-13

When describing crystalline structures, atoms (or ions) are

Crystal Structure of Solids

Unit cell Parameters

Metallic Crystal Structures

FaceFace-Centered Cubic Crystal Structure(BCC)

spheres or ion cores touch one another across a face diagonal;

For the FCC structure, the APF is 0.74

Body-Centered Cubic Crystal Structure(BCC)

Hard sphere cell

Chromium, iron, tungsten, as well as several other metals

Hexagonal Close-Packed Crystal Structure

VC = volume of the unit cell

Single and Polycrystalline Structures

crystalline grains, not aligned with

Since there are many different possible crystal structures, it is

the three inter-axial angles , , and .

These are indicated in Figure, and are sometimes termed

axial lengths (a, b, and c) and

When dealing with crystalline materials, it often becomes

The position of any point located within a unit cell may be

q is some fractional length of a along the x- axis

A crystallographic direction is basically a vector between two

The influence is not always adverse, and often specific

All crystalline solids contain vacancies

N - is the total number of atomic sites

In metals, a self-interstitial introduces relatively large

When enough force is applied from one side of the crystal

Interfacial defects (2D)

dimensional imperfections in crystalline solids, and have

Bulk or Volume Defects

For an atom to make such a move, two conditions must be

diffusion in a single (x) direction is

Driving force is concentration gradient

Ficks Second Law

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