THE STRUCTURE
OF CRYSTALLINE
SOLIDS
By:
Lara Gem David
Sharmaine Dizon
John Patrick Sarzaba
Carl Allen Velasquez
OBJECTIVES
Describe the difference in atomic/molecular structure between crystalline and
1.
noncrys talline materials.
Draw unit cells for face-centered cubic, body centered cubic, and hexagonal
2.
close-packed crystal structures.
Derive the relationships between unit cell edge length and atomic radius for
3.
face-centered cubic and body-centered cubic crystal structures.
Compute the densities for metals having face centered cubic and body-centered
4.
cubic crystal structures given their unit cell dimensions.
Given three direction index integers, sketch the direction corresponding to these
5.
indices within a unit cell.
WHY STUDY The
Structure of
Crystalline Solids?
The properties materials are directly related to their crystal structures. For
example, pure and undeformed of some 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.
Crystalline Non-crystalline/Amorphous
✔ Materials in which the atoms or ✔ Materials in which the atoms or
molecules are arranged in a regular, molecules have a random
repeating pattern over long arrangement, lacking a regular,
distances. repeating pattern.
✔ Key characteristics: ✔ Key characteristics:
▪ Long-range order ▪ No long-range order
▪ Highly organized structure ▪ Disordered structure
Unit Cells
Lattice Structures
✔The basic building
block of a crystal ✔ Repeating points
structure. in space forming a
crystal.
✔Repeating units
that define the
arrangement of
atoms in the
crystal.
Metallic Crystal Structures
✔ BCC (Body-Centered Cubic): Atoms at
corners and one in the center of the
cube; found in metals like chromium and
tungsten.
✔ FCC (Face-Centered Cubic): Atoms at
each corner and face of the cube;
common in metals like copper,
aluminum, and gold.
✔ HCP (Hexagonal Close-Packed): Atoms
form hexagonal layers; seen in metals
Polymorphism Allotropy
✔ Ability of a compound to ✔ Polymorphism in
exist in more than one elements, such as carbon
crystalline form existing as diamond or
graphite.
✔ EG. calcium carbonate as
calcite or aragonite.
Atomic Packing Factor
(APF)
✔ Efficiency of atomic
packing within a unit Coordination Number
cell.
✔ Number of nearest
atoms surrounding
a central atom. Density
✔ Calculated using
unit cell
dimensions and
atomic mass.
Draw unit cells for face-centered cubic, body-centered
cubic, and hexagonal close-packed crystal structures.
Formula
s
Coordination # of Atoms
Unit Cell % Space
Number Per Unit
Celler
BCC
8 2 68%
FCC
12 4 74.04%
FCC
In the case of face-centered cubic structures,
the number of atoms per unit cell is 4:4
Volume of 4
atoms = Volume
occupied by
the atoms per
radius of unit cell (v)
the atom =
FCC
In the case of face-centered cubic structures,
the number of atoms per unit cell is 4:4
BCC
In the body centered cubic structure the
number of atoms per unit cell are 2
Volume of 2 Volume
atoms = occupied by
the atoms per
unit cell (v) =
radius of
the atom =
BCC
In the body centered cubic structure the
number of atoms per unit cell are 2
Compute the densities of metal having face centered
cubic and body centered cubic crystal.
✔ Formula of density of crystalline solids
Compute the densities of metal having face centered
cubic and body centered cubic crystal.
✔ FCC (Copper)
Compute the densities of metal having face centered
cubic and body centered cubic crystal.
✔ BCC (Chromium)
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.
Machine-learned
Prediction of the
Electronic Fields
in a Crystal
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 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 electronic
fields to the level of chemical accuracy, and even capture
lattice instabilities.
