COLEGIO DE MUNTINLUPA
POSADAS AVE., SUCAT, MUNTINLUPA
MEEN 3262: MATERIAL SCIENCE
AND ENGINEERING FOR ME (LECTURE)
2ND SEMESTER, A.Y. 2025-2025
MODULE 3: THE STRUCTURE OF
CRYSTALLINE SOLIDS
DELANTAR, KEENARD D.
20221050609
ME3
ENGR. ADONIS P. ADORNADO, MSCHE
ASSOCIATE PROFESSOR I
4 FEBRUARY 2026
1. INTRODUCTION
Crystalline structure is the geometric organization of
atoms in many solids. In engineering, crystal structure is not
simply a theoretical topic; it directly affects density, slip and
plastic deformation, diffusion rates, anisotropy, thermal
expansion, electrical behavior in some materials, and the
response to processing such as heat treatment and
deformation.
A crystalline solid has long-range order: atoms repeat in a
regular pattern. An amorphous solid lacks long-range order.
Many engineering materials are polycrystalline, meaning they
contain many small crystals (grains) with different
orientations. The orientation and arrangement of these grains
influence mechanical behavior such as yielding and fracture.
2. FOUNDATIONAL DEFINITIONS AND CONCEPTS
CRYSTAL: solid with a repeating three-dimensional
arrangement of atoms (long-range order).
LATTICE: periodic array of points representing repeating
positions in space.
BASIS (MOTIF): specific atom or group of atoms attached to
each lattice point.
CRYSTAL STRUCTURE: lattice + basis combined; describes the
actual atom arrangement.
UNIT CELL: smallest repeating volume that can build the entire
crystal by translation.
LATTICE PARAMETER: unit cell dimension (a, b, c) and angles (α,
β, γ).
COORDINATION NUMBER: number of nearest neighbors
surrounding a given atom.
ATOMIC PACKING FACTOR (APF): fraction of unit cell volume
occupied by atoms.
For many calculations, atoms are approximated as hard
spheres. This model allows engineers to compute packing
density, relate atomic radius to unit-cell dimensions, and
estimate theoretical density. While real atoms are not rigid
spheres, the approximation is accurate enough for many
introductory materials calculations.
3. CRYSTAL SYSTEMS AND BRAVAIS LATTICES (OVERVIEW)
Crystals are categorized by unit cell geometry into
crystal systems. In three dimensions, there are seven crystal
systems (cubic, tetragonal, orthorhombic, hexagonal,
trigonal/rhombohedral, monoclinic, triclinic). When lattice
centering possibilities are included, there are fourteen
Bravais lattices. In this module, the most commonly used
structures for engineering metals are cubic (BCC and FCC) and
hexagonal (HCP).
CUBIC SYSTEM: a = b = c; α = β = γ = 90°. Includes simple cubic
(SC), body-centered cubic (BCC), face-centered cubic (FCC).
HEXAGONAL SYSTEM: a = b ≠ c; α = β = 90°, γ = 120°. Includes
hexagonal close-packed (HCP).
Even when a material’s chemistry is fixed, changes in crystal
structure can occur with temperature or pressure. These
transformations can change properties significantly, which is
why crystal structure is a major topic in materials
engineering.
4. COMMON METALLIC CRYSTAL STRUCTURES
Most engineering metals form relatively simple crystal
structures because metallic bonding is nondirectional. The
most important metallic structures are BCC, FCC, and HCP.
These structures differ in how efficiently atoms pack, how
many nearest neighbors each atom has, and what slip systems
are available for dislocation motion.
4.1 SIMPLE CUBIC (SC): DEFINITION AND CHARACTERISTICS
In the simple cubic structure, atoms occupy only the
eight corners of a cube. Each corner atom is shared by eight
unit cells, so the effective number of atoms per unit cell is 8 ×
(1/8) = 1 atom. The coordination number is 6 because each atom
has six nearest neighbors (one along each positive and
negative axis direction).
Simple cubic is not common for metals because its packing
efficiency is low compared with other structures. Lower
packing efficiency means lower density for a given atomic
mass and often less favorable stability. Nevertheless, it is a
useful reference structure for learning calculations.
ATOMS PER UNIT CELL: 1
COORDINATION NUMBER: 6
PACKING EFFICIENCY: relatively low (APF is small compared
with close-packed structures)
4.2 BODY-CENTERED CUBIC (BCC): STRUCTURE AND ENGINEERING
EXAMPLES
Body-centered cubic has atoms at the eight corners plus
one atom in the center of the cube. The effective number of
atoms is 8 × (1/8) + 1 = 2 atoms per unit cell. Each atom has
coordination number 8. BCC is a common structure for metals
such as iron (α-Fe at room temperature), chromium, tungsten,
molybdenum, and some alkali metals.
BCC metals can be strong and are widely used structurally.
However, some BCC metals show reduced ductility at low
temperature, which is associated with the stress required to
move dislocations in BCC lattices. This temperature sensitivity
is important in design for cold environments and impact
loading.
ATOMS PER UNIT CELL: 2
COORDINATION NUMBER: 8
TYPICAL ENGINEERING BEHAVIOR: strong; ductility may decrease
at low temperature for some BCC metals
4.3 FACE-CENTERED CUBIC (FCC): CLOSE PACKING AND HIGH
DUCTILITY
Face-centered cubic has atoms at the eight corners and
at the centers of the six cube faces. The effective number of
atoms is 8 × (1/8) + 6 × (1/2) = 4 atoms per unit cell. FCC is a
close-packed structure with high packing efficiency. Common
FCC metals include aluminum, copper, nickel, silver, gold,
lead, and many austenitic stainless steels.
FCC metals are generally very ductile and formable because
they have many easy slip systems. During forming operations
like rolling and deep drawing, FCC metals typically
accommodate plastic deformation without sudden brittle
fracture. This is a major reason aluminum and copper alloys
are widely used in manufacturing.
ATOMS PER UNIT CELL: 4
COORDINATION NUMBER: 12
PACKING: close-packed; high APF
ENGINEERING TREND: excellent ductility and toughness in many
FCC metals
4.4 HEXAGONAL CLOSE-PACKED (HCP): CLOSE PACKING WITH
ANISOTROPY
Hexagonal close-packed is another close-packed
structure with coordination number 12 and packing efficiency
similar to FCC. HCP differs mainly in the stacking sequence of
close-packed layers. Metals such as magnesium, zinc, cobalt,
and titanium (at room temperature) are HCP. Many HCP
metals show stronger anisotropy (direction-dependent
properties) than FCC metals because the crystal symmetry
differs.
At room temperature, HCP metals may have fewer slip systems
available compared with FCC, which can reduce ductility
unless deformation twinning or additional slip systems
become active. In engineering applications, HCP metals are
still widely used because they can offer low density
(magnesium) or excellent corrosion resistance and strength-
to-weight ratio (titanium).
COORDINATION NUMBER: 12
PACKING: close-packed; APF high
ENGINEERING TREND: anisotropy is common; ductility may be
limited in some HCP metals depending on conditions
5. CLOSE PACKING AND STACKING SEQUENCES
Close packing is the arrangement of equal spheres in the
most efficient way. In three dimensions, close-packed planes
form layers. The key difference between FCC and HCP is the
stacking sequence of these layers. If the first layer is labeled
A, the second layer occupies the triangular hollows and is
labeled B. The third layer can align with A (creating an ABAB…
pattern, HCP) or occupy a different hollow labeled C
(creating an ABCABC… pattern, FCC).
Although FCC and HCP have the same coordination number
and packing efficiency, the stacking difference influences
deformation mechanisms and can influence diffusion paths
and fault energies. These effects become important in
advanced discussions of strengthening and plasticity.
6. ATOMIC PACKING FACTOR (APF) AND COORDINATION NUMBER
6.1 MEANING OF APF
Atomic packing factor (APF) is the fraction of unit cell
volume filled by atoms, assuming atoms are hard spheres. APF
provides a measure of how efficiently atoms pack. Higher APF
often correlates with higher density for a given atomic mass.
Close-packed structures (FCC and HCP) have high APF because
atoms are arranged efficiently with minimal empty space.
Simple cubic has low APF, and BCC is intermediate.
Coordination number relates to APF because higher
coordination usually indicates tighter packing.
6.2 RELATIONSHIP BETWEEN ATOMIC RADIUS AND LATTICE
PARAMETER (CUBIC)
In cubic structures, the lattice parameter a (cube edge
length) can be related to atomic radius R based on where
atoms touch. This relationship is used in density calculations
and structural comparisons.
SIMPLE CUBIC: atoms touch along cube edge; a = 2R.
BCC: atoms touch along body diagonal; 4R = √3 a, so a = 4R/√3.
FCC: atoms touch along face diagonal; 4R = √2 a, so a = 4R/√2.
These relationships are widely used in introductory
calculations. They also help explain why FCC is more closely
packed than BCC: for a given radius, FCC fits more atoms into
a given unit-cell volume.
7. THEORETICAL DENSITY OF CRYSTALLINE SOLIDS
The theoretical density of a crystalline material can be
computed from unit cell information. This provides an
estimate assuming a perfect crystal without porosity. The
general equation is:
ρ = (n × A) / (Vc × NA)
where ρ is density, n is atoms per unit cell, A is atomic weight,
Vc is unit cell volume, and NA is Avogadro’s number. For cubic
cells, Vc = a³. Measured density may be lower than theoretical
density due to pores, microcracks, or incomplete
consolidation during processing.
Density is an important design factor in lightweight
engineering. Even when two materials have similar strength,
the one with lower density may provide higher specific
strength (strength per unit weight). Crystal structure
influences density by changing packing efficiency.
8. CRYSTALLOGRAPHIC DIRECTIONS AND PLANES
Many properties of crystals depend on direction and
plane orientation. For example, slip during plastic
deformation occurs along specific directions on specific
planes. Diffusion may occur more easily along certain
directions. Fracture may propagate preferentially along
certain planes. Therefore, engineers use standardized notation
to describe crystallographic directions and planes.
8.1 DIRECTION NOTATION [uvw] AND <uvw>
A crystallographic direction is represented by a vector
expressed in terms of the unit cell axes. In cubic crystals, a
direction is written [uvw], where u, v, and w are integers
proportional to the components along x, y, and z. The smallest
integer values are used. A family of equivalent directions is
written using angle brackets <uvw>.
[100] is a direction along the x-axis; [010] along the y-axis;
[001] along the z-axis.
<100> represents all directions equivalent to [100] by
symmetry (e.g., [010], [001], and their negatives).
8.2 PLANE NOTATION (hkl) AND {hkl}
A crystallographic plane is represented by Miller
indices (hkl). Parentheses (hkl) represent one plane, while
braces {hkl} represent a family of equivalent planes. Miller
indices are determined by intercepts of the plane with the
axes of the unit cell.
8.3 MILLER INDICES: STEP-BY-STEP PROCEDURE
To determine Miller indices for a plane in a cubic system,
a standard procedure is used:
STEP 1: Determine where the plane intercepts the x, y, and z axes
in units of the lattice parameter.
STEP 2: Take the reciprocals of these intercept values.
STEP 3: Clear fractions to obtain the smallest set of integers
(h, k, l).
STEP 4: Write the plane as (hkl). Intercepts at infinity
correspond to reciprocal zero.
Negative intercepts are written with a bar over the index (for
handwritten work, a horizontal line above the number). For
example, (1̄10) indicates a negative intercept in the x-direction.
This notation is important in describing slip and twin planes.
9. LINEAR DENSITY AND PLANAR DENSITY (INTRODUCTORY)
In addition to APF, engineers sometimes use linear density
and planar density to describe how closely packed atoms are
along a direction or within a plane. These concepts help
identify close-packed directions and close-packed planes,
which are typically preferred for slip.
LINEAR DENSITY: number of atom centers along a direction per
unit length.
PLANAR DENSITY: number of atom centers within a plane per
unit area.
Close-packed planes and directions minimize the energy
barrier for dislocation motion because atoms can slide with
less disruption. This helps explain why FCC metals are highly
ductile: the {111} planes are close-packed and provide easy slip
pathways.
10. SLIP SYSTEMS AND PLASTIC DEFORMATION (STRUCTURE
CONNECTION)
Plastic deformation in crystalline materials occurs
primarily through dislocation motion along slip systems. A
slip system is defined by a slip plane and a slip direction. Slip
typically occurs on the most densely packed planes in the
most densely packed directions within those planes.
FCC: common slip systems are {111}<110>; many systems are
available, promoting ductility.
BCC: common slip directions are <111>; slip may occur on
several plane families; temperature sensitivity can be strong.
HCP: slip often occurs on basal planes; fewer easy systems at
room temperature; twinning can contribute.
This structure–deformation connection is central to
understanding why metals with different crystal structures
show different forming behavior, yield strength, and fracture
response. Even when two metals have similar bonding, their
different lattice geometry can change slip behavior
significantly.
11. POLYMORPHISM AND ALLOTROPY
Some materials can exist in more than one crystal
structure depending on temperature or pressure. This is called
polymorphism for compounds and allotropy for elements.
These transformations can cause sudden changes in
properties. A classic example is iron, which changes structure
with temperature. Such transformations are essential for
steel heat treatment, because phase changes produce
microstructures with different hardness and toughness.
12. INTRODUCTION TO X-RAY DIFFRACTION (XRD) AS A STRUCTURE
TOOL
Engineers and scientists often identify crystal structures
using diffraction techniques, especially X-ray diffraction
(XRD). XRD works because X-rays have wavelengths
comparable to interatomic spacing. When X-rays interact with
a crystal, constructive interference occurs for specific angles,
producing diffraction peaks. The positions of peaks provide
information about interplanar spacing and crystal structure.
12.1 BRAGG’S LAW
A simplified statement of the diffraction condition is
Bragg’s law:
nλ = 2d sinθ
where n is an integer, λ is the X-ray wavelength, d is the
spacing between planes, and θ is the diffraction angle. While
detailed diffraction analysis may not be required in early
design tasks, understanding that crystal structure can be
measured experimentally is important for practical
materials engineering.
13. CERAMIC CRYSTAL STRUCTURES (SELECTED EXAMPLES)
Ceramics often have more complex crystal structures
than metals because they involve multiple ion types and must
satisfy both stable packing and charge neutrality. Several
ceramic structures are commonly referenced because they
represent basic ionic arrangements.
ROCK SALT STRUCTURE (NaCl): each ion has 6 nearest neighbors;
common in many ionic oxides and halides.
CESIUM CHLORIDE STRUCTURE (CsCl): coordination 8; different
packing arrangement than NaCl.
ZINC BLENDE / WURTZITE: important for semiconducting
compounds; significant covalent character.
PEROVSKITE: widely used in functional ceramics; important for
dielectric and ferroelectric behavior.
Crystal structure in ceramics can also influence ionic
conductivity. In some ceramics, certain ions can move through
the lattice at elevated temperatures, enabling applications in
fuel cells, oxygen sensors, and solid electrolytes.
14. AMORPHOUS AND SEMI-CRYSTALLINE SOLIDS
Not all solids are crystalline. Amorphous solids lack
long-range order. Glass is a common amorphous ceramic;
many polymers also contain amorphous regions. Amorphous
materials can be optically transparent and often show more
isotropic behavior (properties similar in all directions).
Many polymers are semi-crystalline, meaning they contain
both crystalline and amorphous regions. The degree of
crystallinity affects stiffness, strength, density, and thermal
behavior. Higher crystallinity usually increases stiffness and
strength but may reduce toughness and increase brittleness.
15. SUMMARY
Crystalline solids exhibit long-range atomic order and
can be described using lattices, bases, and unit cells. The most
important metallic crystal structures are BCC, FCC, and HCP,
and these structures influence packing efficiency, density, and
deformation behavior. Crystallographic planes and
directions are described using Miller indices and
standardized notation, enabling clear communication of slip
systems and structural features. Crystal structure can change
with temperature (polymorphism/allotropy), and it can be
measured experimentally using diffraction techniques such as
XRD. Finally, engineering materials may also be amorphous or
semi-crystalline, and the balance of order and disorder
strongly influences properties.