BATAAN PENINSULA STATE UNIVERSITY

COLLEGE OF ENGINEERING AND ARCHITECTURE

DEPARTMENT OF ELECTRONICS ENGINEERING

The Structure of Crystalline Solids

EAAC0303

Material Science and Engineering

Members:

David, Lara Gem L.

Dizon, Sharmaine Dhianna V.

Sarzaba, John Patrick M.

Velasquez, Carl Allen G.

Submitted to:

Engr. Carmel Joy M. Aberin

October 03, 2024

Chapter 3 The Structure of Crystalline Solids

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DEPARTMENT OF ELECTRONICS ENGINEERING

WHY STUDY The Structure of Crystalline Solids?

The properties of some materials are directly related to their crystal
structures. For example, pure and undeformed magnesium and
beryllium, having one crystal structure, are much more brittle (i.e.,
fracture at lower degrees of deformation) than are pure and undeformed
metals such as gold and silver that have yet another crystal structure
(see Section 7.4). Furthermore, significant property differences exist
between crystalline and non-crystalline materials having the same
composition. For example, noncrystalline ceramics and polymers are
normally optically transparent; the same materials in crystalline (or
semicrystalline) form tend to be opaque or, at best, translucent.

Learning Objectives
After studying this chapter, you should be able to do the following:
1. Describe the difference in atomic/molecular structure between
crystalline and noncrystalline materials.
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2. Draw unit cells for face-centered cubic, body-centered cubic, and

hexagonal close-packed crystal structures.
3. Derive the relationships between unit cell edge length and atomic
radius for face-centered cubic and body-centered cubic crystal
structures.
4. Compute the densities for metals having face-centered cubic and
body-centered cubic crystal structures given their unit cell
dimensions.
5. Given three-direction index integers, sketch the direction
corresponding to these indices within a unit cell.

In crystalline solids, constituent particles (atoms, molecules, or

ions) are arranged in a three-dimensional periodic manner. They bind
with each other via planes or faces. The smallest repeating unit in these
solids is the “unit cell”. All the unit cells in a particular solid are identical
and repeating. For example; unit cells are like bricks in a wall.
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Non- crystalline solids are “amorphous solids”. Unlike crystalline

solids, they do not have a definite geometrical shape. The atoms in solids
pack closer together than in liquids and gasses. However, in non-
crystalline solids, particles have little freedom to move since they are not
arranged rigidly as in other solids. These solids form after the sudden
cooling of a liquid. The most common examples are plastic and glass.

The two main categories of solids are crystalline Solids and Non-
crystalline Solids. The difference between crystalline and noncrystalline
solids is that crystalline solids have an evenly distributed three-
dimensional arrangement of atoms, ions, or molecules whereas non-
crystalline solids do not have a consistent arrangement of particles.
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DEPARTMENT OF ELECTRONICS ENGINEERING

Draw unit cells for face-centered cubic, body-centered cubic, and

hexagonal close-packed crystal structures.

To establish the connection between unit cell edge length and atomic
radius for FCC (face-centered cubic) and BCC (body-centered cubic)
crystal structures, we need to examine the geometry of each structure
for both of them.

When we talk about Face-Centered Cubic 9FCC) Crystal Structure,

atoms are located at each of the corners and the centers of all the cube
faces, and the unit cell edge length is denoted by small a while the
atomic radius is denoted by small r. In FCC, these spheres or ion cores
touch one another across a face diagonal; the face diagonal of the cube
contains four atomic radii. The cube edge length a and the atomic radius
R are related through the formula: a=2 R √ 2. At times, We must ascertain
how many atoms are connected to every unit cell. The placement of an
atom can determine whether it is shared with nearby unit cells, where a
given cell only contains a portion of the atom. The number of atoms per
Nf Nc
unit cell N, can be computed using the formula: N=¿+ + where:
2 8

Ni= the number of interior atoms

Nf = the number of face atoms
Nc = the number of corner atoms

Two other important characteristics of a crystal structure are:

Coordination Number and Atomic Packing Factor (APF). AFP is the sum
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of the sphere volumes of all atoms within a unit cell divided by the unit
cell volume, and is denoted as:
volumes of atoms∈a unit cell
APF =
total unit cell volume

For the FCC structure, In the case of face-centered cubic structures, the
number of atoms per unit cell is 4:4

Volume of 4 atoms =

We know that the radius of the atom in FCC, r =

Volume occupied by the atoms per unit cell (v)

Volume of unit cell for a cubic system (V) = a3

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BCC:
The BCC (body-centered cubic) In the body centered cubic
structure the number of atoms per unit cell are 2

Volume of 2 atoms (spherical) =

Radius of atom in BCC is r =

Volume occupied by atoms per unit cell (v) =

Volume occupied by atoms per unit cell (v)

Volume of unit cell for a cubic system (V) = a3

Therefore, we can say that 68% volume of the unit cell of BCC is
occupied by atoms and the remaining 32% is vacant.
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Since the packing density is greater than a simple cube, it has a tightly
packed structure when compared to a simple cube.

Hence, the packing factor is 0.74, which shows that there is much more
close packing present in FCC than BCC.
Here, 74% volume of the unit cell of a simple cube is occupied by atoms,
and the remaining 26% volume is vacant.

Compute the densities of metal having face centered cubic and body centered cubic
crystal.

Formula of density of crystalline solids

FCC (Copper)

BCC (Chromium)
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Given the direction index integers, sketch the direction corresponding to these indices
within a unit cell

qa = lattice position referenced to

the x axis

rb = lattice position referenced to

the y axis

sc = lattice position referenced to

the z axis
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Summary
Crystallography is fundamentally a key area that links atomic
organization and the larger properties of materials. Many examples
illustrate the correlation of crystal structure with material behavior,
including the difference between the brittleness of magnesium and
beryllium and the ductility observed in gold and silver. This report has
analyzed major principles including lattice structures, unit cells, crystal
systems, and the phenomena of polymorphism and allotropy, pointing out
their value in grasping material characteristics.

Being able to differentiate one from the other is critical for progress in
material science and engineering. By having a command of the
relationships that involve unit cell dimensions, atomic radii, and
densities, researchers and engineers may customize materials for
particular uses, boosting performance within multiple industries.

Also, the investigation of crystallography furnishes important

understanding of material design and optimization, mainly in the fields of
nanotechnology and advanced manufacturing. As technology progresses,
the findings from crystallographic research will be key to inventing
materials that serve the requirements of future applications.
Understanding the detailed interaction between crystal structures and
their conferring properties will certainly set the stage for innovations
that can reshape industries and better typical products.

Building a richer understanding of crystallography enables us to fully

capitalize on material capabilities, resulting in improvement of
functionality as well as advancing sustainability and efficiency in current
engineering practices.
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Important Terms and Concepts

● Several of the fundamental notions and terminologies in the field of
crystallography and material science are critically important in
appreciating the bond existing between structure at atomic scale and
properties at macroscopic level.

1. Crystalline Material
Crystalline materials are defined as solids composed of macroscopic
repeatable atomic cells that are arranged in highly ordered patterns.
Such order induces regularities in the material including well-defined
melting points and well defined optical properties.

2. Non-Crystalline Material
Non-crystalline materials, also known as amorphous materials do not
contain ordered atomic arrangements that extend across a long-range. In
this case, these materials tend to show different properties as compared
to the crystalline materials like lack of uniform transparency, mechanical
behavior.

3. Lattice
Lattice can be defined as nonexistent arrangement of each point amounts
to n atoms in a given same position regarding crystal lattice origin. The
same defines the class and geometry of the crystal.

4. Unit Cell
The unit-cell is such that it is the basic three-dimensional motifs the ice
lattice consists of repeating over and over again while still retaining the
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general form and characteristics of that lattice. It is defined in terms of

its dimensions and the contents of the cell which are the atomic
positions.

5. Crystal Systems
Taking into account the crystallographic symmetry and the lattice
parameter, there exist seven crystal systems. These include cubic,
tetragonal, orthorhombic, hexagonal, rhombohedral or trigonal,
monoclinic, and triclinic respectively with unique characteristics of each
system. They have a profound impact on the properties of the material.

6. Atomic Packing Factor (APF)

It is an important problem to know if atoms pack in one or two very
common arrangements. The atomic packing factor is used to know about
it. The ratio of the volume occupied by a single atom in a unit cell to the
volume of the unit cell is used to calculate it. Atomic Packing Factor is a
measure of the efficiency of the packing of atoms in a unit cell.

7. Number of Nearest Atoms

Properties and stability of the compound are said to be determined by
the number of atoms present around the central atom. The value is
termed the number of nearest neighbor atoms.

8. Polymorphism
Polymorphism is that tendency or possibility of a compound which can
happen to crystallize in more than one form, hence showing different
properties. It is interesting, as in the case of the material, calcium
carbonate, that might be calcite or aragonite.

9. Allotropy
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Allotropy - polymorphism of elements; one element can be found in one

structural form. Carbon is the top example: diamond and graphite exhibit
different properties, yet both are purely carbon.

10. Density
The density is considered one of the most important properties of
materials and it can be easily calculated from the dimensions of cells and
atomic masses of constitutive atoms. This aspect plays an important role
while making a decision about a material in numerous applications.

These definitions and definitions form the basis of crystallography and

material science, which gives a better understanding of how the
arrangement of atoms impacts the properties of and the behavior of
various types of materials.

Case Study

Machine-learned prediction of the electronic fields in a crystal

Ying Shi Teh a, Swarnava Ghosh b, Kaushik Bhattacharya a

We propose an approach for exploiting machine learning to
approximate electronic fields in crystalline solids subjected to
deformation. Strain engineering is emerging as a widely used method for
tuning the properties of materials, and this requires repeated density
functional theory calculations of the unit cell subjected to strain.
Repeated unit cell calculations are also required for multi-resolution
studies of defects in crystalline solids. We propose an approach that uses
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data from such calculations to train a carefully architected machine

learning approximation. We demonstrate the approach on magnesium, a
promising lightweight structural material: we show that we can predict
the energy and electronics fields to the level of chemical accuracy, and
even capture lattice instabilities.

● The study under consideration titled “Machine-learned prediction

of the electronic fields in a crystal” relates to Electronics
Engineering because of the molecular structure of crystalline
materials such as magnesium and how the characteristics of these
materials influence when external mechanical pressure is applied.
Most crystalline solids have an ordered atomic structure that
greatly determines electrical properties which are of paramount
importance when designing semiconductor materials that go into
the manufacture of electronics. By employing machine learning to
estimate how these properties change when the material is
stressed, the researchers offer a more efficient and effective way to
characterize and design materials. This capability is critical to
creating high-impact applications such as flexible electronics in
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which functionality under bending or stretching is desired. Finally,

the study enables Electronics Engineers to come up with inventions
as they discover new materials to use in the manufacturing of
devices with improved performance and robustness

REFFERENCE
Callister, W. D., & Rethwisch, D. G. (2018). *Materials science and
engineering: An introduction* (10th ed.). Wiley.

Ashby, M. F., & Jones, D. R. H. (2012). *Engineering materials: An

introduction to their properties and applications* (4th ed.). Butterworth-
Heinemann.

Kittel, C. (2005). *Introduction to solid state physics* (8th ed.). Wiley.

Raghavan, V. (2015). *Materials science and engineering: A first course*

(5th ed.). PHI Learning.

Cahn, R. W., & Haasen, P. (1996). *Physical metallurgy* (4th ed.).

Pergamon Press.
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COLLEGE OF ENGINEERING AND ARCHITECTURE
DEPARTMENT OF ELECTRONICS ENGINEERING

Teh, Y. S., Ghosh, S., & Bhattacharya, K. (2021). Machine-learned

prediction of the electronic fields in a crystal. *Mechanics of Materials*,
163, Article 104070.
https://www.sciencedirect.com/science/article/abs/pii/S01676636210029
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