Crystal Structures and Defects B

2.
Crystal Structures and defects
Teacher: Maitane Gabilondo Nieto (gabilondo@imh.eus)
Materials for Engineering 1

INDEX
2.1. Crystal structure
2.1.1. Crystalline and amorphous materials
2.1.2. Unit cell
2.1.3. Crystal systems
2.1.4. Crystal systems of metals
2.1.5. Crystal systems parameters
2.1.6. Single crystal and polycrystalline materials
2.1.7. Allotropy and polymorphism
2.1.8. Anisotropy
2.1.8. Determination of crystal structures
2.2. Imperfections in solids: defects

2.2.1. Point defects (0D)
2.2.2. Lineal defects (1D)
2.2.3. Interfacial defects (2D)
2.2.4. Volumetric defects (3D)
2.2.5. Microscopic examination
2.2.6. Grain size determination

2.2. Imperfection in solids: defects
A perfect solid does not exist, all contain large numbers of defects. The defects are deviations
from the perfect arrangement of the crystalline structures.
Crystalline defects are classified according to their geometry or dimension and the most
important are: point, linear, interfacial and volumetric defects.
2.2.1. Point defects (0D)

Point defects are imperfections that occur only at or around a single lattice point.
• Vacancies and self-interstitials
-Vacancy
In a vacancy an atom is missing. It is the simplest point
defect and it is not possible to fabricate a material
without it. The requilibrium number of vacancies (Nv) in
a material depends on temperature:
𝑄𝑣
𝑁𝑣 = 𝑁 exp −
𝑘𝑇
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 Kelvins
and k is the Boltzmann’s constant.

2.2. Imperfection is solids: defects
2.2.1. Point defects
• Vacancies and self-interstitials
-Self interstitial
An extra atom occupies a normally unoccupied site in the
crystal structure.
Schottky (two atoms are missing) and Frenkel (displacement
of an atom) defects.
• Impurities
-Impurities in solids
Metals are usually alloys in which impurity atoms have been added to provide specific
properties (mechanical strength and corrosion resistance). The addition of impurity
atoms results in the formation of a solid solution or a second phase depending on the
type of impurity, their concentration and temperature.
Rules to differentiate solid solution and second phase formation:
1. Atomic size factor. If the difference in atomic radii between the two atoms is less than
±15%, a solid solution is formed.
2. Crystal structure. For solid solubility, the crystal structures of both metals must be the
same.
3. Electronegativity. If the electronegativity difference is small, solid solution will be formed.
4. Valences. A metal will have more tendency to dissolve another metal of higher valency
than one of a lower valency.
• Impurities
Referring to solid solutions, these are formed when adding solute atoms to the host
material does not change the crystal structure. The impurity point defects can be of two
types: substitutional or interstitial.
Substitutional Interstitial

• Impurities
Example of solid solution: copper and nickel
The rules mentioned above: the atomic radii for copper and
nickel are 0.128 and 0.125 µm, both have FCC crystal
structure, their electronegativities are 1.9 and 1.8; and the
most common valences are +1 for copper and +2 for nickel.

2.2.2. Dislocations-Linear defects (1D)
A dislocation is a linear defect and in this zone the atoms are misaligned. The most common
dislocations are: edge and screw dislocations.
• Edge dislocations
An extra half-plane is generated in the crystal structure. This plane is also called the
dislocation line and around this region there is a distortion in the structure.
When we apply a shear stress the dislocation moves
Burger vectors represents the magnitude and direction of the lattice distortion resulting from
a dislocation in a crystal lattice. Materials for Engineering 7
2.2.2. Linear defects
• Screw dislocations
This can be formed by the application of a shear stress that produces the distortion. Above
the dislocation the crystal is shifted one atomic distance to the right.
The number of dislocations in a material is expressed as a function of the density of dislocations

(number of dislocations crossing unit area, or the total length of dislocations per unit volume.)
The dislocations density can vary from 105 cm-2 in metals solidified with controlled conditions to
1012 cm-2 in metals with high deformations. Thefornumber
Materials Engineeringof dislocations increases exponentially
8
during plastic deformation.
2.2.2. Linear defects
Dislocations play a very important role in the plastic behavior of crystals, since plastic
deformation corresponds to the movement of a number of dislocations. The yield strength
of materials is lower than the theoretical due to the presence of dislocations: dislocations
move quite easily because small readjustements occur between bonds. If there were no
dislocations, the forces of all bonds would have to be overcome for plastic deformation.
The strength of materials can be improved with several mechanisms:
• Mechanically blocking the movement of the dislocations, which is done by introducing

very fine particles from another phase into the crystal lattice (case of cementite in
hardened steel).
• Increase its density, making mobility difficult. The number of dislocations can be increased
by restoration and recrystallization.

2.2.3. Interfacial defects (2D)
Interfacial defects are boundaries that separate regions with different crystal structures or
crystallographic orientation. These imperfections include: external surfaces, grain boundaries,
phase boundaries and twin boundaries.
• External surfaces
The crystal structure finishes along the external surface. Surface atoms are not bonded to the
maximum number of nearest neighbors, and therefore, have a higher energy state. To reduce
this energy, materials tend to minimize, if possible, the total surface area. For example, liquids
form droplets.

2.2.3. Interfacial defects
• Grain boundaries
The grain boundary separates two grains or crystals having different crystallographic
orientations in polycrystalline materials. There can be different degrees of misalignment
between adjacent grains

2.2.3. Interfacial defects
• Phase boundaries
Phase boundaries separate phases with different physical and/or chemical properties. Phase
boundaries are important in determining the mechanical characteristics of some multiphase
alloys.
• Twin boundaries
A twin boundary is a special type of grain boundary in which there is a mirror symmetry.
Twins are formed by the atomic displacements produced by mechanical shear forces and also
during annealing heat treatments.
Twinning happens on a specific cyrstallographic plane and in specific directions, and both
depend on the crystal structure.

2.2.4. Volumetric defects (3D)
Other defects greater than those described are pores or cracks. They are usually
introduced during the manufacturing stages.
Cracks Pores
Macrocracks
Microcracks

The microstructure of materials can be determined by microscopic examinations. Microscopes
can be divided into two groups: optical and electron microscopes.
Optical microscopy
This type of microscope uses light to study the microstructure. Different zones of the
microstructure may have different reflectivity and this allows determining the microstructural
characteristics.
Grinding and
Cutting
polishing
Mounting Etching

Eelctron microscopy
An image of the structure is formed using beams of electrons instead of light. The are are two
types of microscopes depending on the beam modes: transmission and reflection (scanning).
• Scanning Electron Microscopy: it is a very useful tool to investigate the structure of a

material. The surface of a specimen is scanned with an electron beam and the reflected
beam of electrons is collected. Then, based on the collected electrons, an image of the
surface is formed.
Magnifications can range from 10 to 50000x.
• Transmission Electron Microscopy: in this kind of technique, the image is formed by an

electron beam that passes through the specimen. The specimen to be examined must be
prepared in the form of a very thin foil. This ensures the transmission of a sufficient
fraction of the incident beam.


2.2.6. Grain size determination
The grain size is determined to characterize the properties of the material. Usually, the smaller
the grain size, the better mechanical properties.
Probably, the most common method is the determined by the American Society for Testing and
Materials (ASTM). A number ranging from 1 to 10 is assigned to each one, which is termed the
grain size number.
Grain size number is used extensively in the specification of steels. The way to assign the grain
size number is as follow.
N= 2𝑛−1
Where n is the grain size number and N is the average number of grains per square inch at a
magnification of 100x.

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2.

Crystal Structures and defects

Teacher: Maitane Gabilondo Nieto (gabilondo@imh.eus)

Materials for Engineering 1

2.2. Imperfections in solids: defects

Materials for Engineering 2

2.2.1. Point defects (0D)

Materials for Engineering 3

Materials for Engineering 5

Example of solid solution: copper and nickel

Materials for Engineering 6

When we apply a shear stress the dislocation moves

The number of dislocations in a material is expressed as a function of the density of dislocations

The strength of materials can be improved with several mechanisms:

• Mechanically blocking the movement of the dislocations, which is done by introducing

Materials for Engineering 9

Materials for Engineering 10

Materials for Engineering 11

Materials for Engineering 12

Materials for Engineering 13

Materials for Engineering 14

• Scanning Electron Microscopy: it is a very useful tool to investigate the structure of a

• Transmission Electron Microscopy: in this kind of technique, the image is formed by an

Materials for Engineering 15

Materials for Engineering 16

Materials for Engineering 17

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