MME-310 Ceramic Materials CEP

SUBMITTED BY:
Muhammad Abdullah
(2021-MM-05)

SUBMITTED TO:
Dr. Asif Rafiq
Dated:sssssss
19/12/2023

DEPARTMENT OF METALLURGICAL & MATERIALS ENGINEERING

UNIVERSITY OF ENGINEERING & TECHNOLOGY, LAHORE.

Question 1:

How to measure the lattice parameters of any crystal structure?

Lattice Parameter Overview:

A lattice constant or lattice parameter is one of the physical dimensions and angles that
determine the geometry of the unit cells in a crystal lattice, and is proportional to the distance
between atoms in the crystal. A simple cubic crystal has only one lattice constant, the distance
between atoms, but in general lattices in three dimensions have six lattice constants: the
lengths a, b, and c of the three cell edges meeting at a vertex, and the angles α, β, and γ between
those edges.

Techniques to Measure Lattice Parameter

1. X-ray Diffraction (XRD):

 Principle:

o XRD relies on the interaction of X-rays with the crystal lattice, leading to
constructive interference that produces diffraction patterns.

 Technique:

o X-rays are directed at a crystalline sample.

o The diffracted X-rays are detected, and the diffraction pattern is recorded.

 Lattice Parameter Measurement:

o Braggs Law (2d sin(θ) = n λ) is used to relate the diffraction angle (θ) to the
interplanar spacing (d).

o The lattice parameter (a) can be calculated from the interplanar spacing using the
Miller indices of the planes involved.
2. Electron Diffraction:

o Principle:
 Similar to XRD, but electrons are used instead of X-rays, providing higher spatial
resolution.
o Technique:
 Electron beam interacts with the crystal.
 Electron diffraction pattern is recorded.
o Lattice Parameter Measurement:
 Bragg's Law is applied to the electron diffraction pattern to determine lattice
parameters.

Question 2:

How can we differentiate between FCC and BCC in terms of lattice

parameters, packing factor density, atoms per unit cell.
Face-Centered Cubic (FCC) and Body-Centered Cubic (BCC) are two common crystal structures
in materials science. Differentiating between FCC and BCC can be done based on their lattice
structures, coordination numbers, and other characteristic features:

Lattice Structure:

o FCC: In an FCC structure, the lattice points are located at the corners of a cube and at the
centers of all the faces of the cube. This results in a total of 4 atoms per unit cell.
o BCC: In a BCC structure, lattice points are at the corners of a cube, and there is one
additional atom at the center of the cube. This results in a total of 2 atoms per unit cell.

Coordination Number:

FCC: Each atom in an FCC structure is in contact with 12 nearest neighbors. The
coordination number is 12.

o BCC: Each atom in a BCC structure is in contact with 8 nearest neighbors. The
coordination number is 8.

Atomic Packing Factor (APF):

o FCC: The APF for FCC structures is 0.74.

o BCC: The APF for BCC structures is 0.68.

Closest Packed Planes:

 o FCC: The closest packed planes in FCC structures are the {111} planes.
o BCC: The closest packed planes in BCC structures are the {110} planes.

Packing Efficiency:

o FCC: FCC structures have a higher packing efficiency (74%) compared to BCC
structures.
o BCC: BCC structures have a slightly lower packing efficiency (68%) compared to FCC
structures.

Density:

o FCC: FCC structures generally have a higher density compared to BCC structures.
o BCC: BCC structures have a lower density compared to FCC structures.

Examples of Materials:

o FCC: Common examples of materials with FCC structure include aluminum, copper,
gold, and face-centered cubic crystals.
o BCC: Examples of materials with BCC structure include iron, chromium, tungsten, and
body-centered cubic crystals.

Question 3:

How can we calculate the lattice parameters of secondary phase?

The lattice parameters of a crystal describe the size and shape of its unit cell, which is the
repeating building block of the crystal lattice. If you have a secondary phase in a material and
you want to determine its lattice parameters, you typically need to perform X-ray diffraction
(XRD) or another diffraction technique.

One commonly used method is the indexing of diffraction peaks, where the positions of the
peaks are compared to known values for different crystal structures in order to determine the
lattice parameter. When the peaks are repeated in Xray those peaks are usually of Secondary
Phase as shown in the graph. Another method involves the use of Rietveld refinement, which is a
powerful technique for refining crystal structures from X-ray or neutron diffraction data. This
method allows for the determination of the lattice parameter by fitting the diffraction data to a
structural model and refining the parameters to minimize the difference between the observed
and calculated diffraction patterns. Additionally, the lattice parameter can also be measured
using electron diffraction techniques, such as transmission electron microscopy (TEM) or
scanning electron microscopy (SEM). These methods provide valuable information about the
crystal structure and lattice parameter of the secondary phase, which is essential for
understanding its properties and potential applications.

[XRD pattern at Room Temperature]

When dealing with X-ray diffraction (XRD) data that includes peaks from a secondary phase,
measuring the lattice parameters of the secondary phase requires careful analysis. One
commonly used method is the Rietveld refinement technique. Here's a step-by-step guide on
how to measure the lattice parameter of the secondary phase:

1. Data Collection:

o Collect XRD data for the sample containing both primary and secondary phases.

2. Peak Identification:
 o Identify the peaks in the XRD pattern corresponding to both the primary and secondary
phases.

3. Separation of Peaks:

o If the peaks of the secondary phase overlap with those of the primary phase, consider
using peak deconvolution techniques to separate the contributions from different phases.

4. Rietveld Refinement:

o Principle:

o Rietveld refinement is a mathematical method used to fit a crystal structure model

to the experimental diffraction data.

o Procedure:

o Choose or create crystal structure models for both primary and secondary phases.

o Refine the parameters (including lattice parameters) to minimize the difference

between the observed and calculated diffraction patterns.

o Rietveld refinement software adjusts parameters such as atomic positions, thermal

vibrations, and lattice parameters to achieve the best fit.

5. Software:

 Utilize specialized software for Rietveld refinement. Examples include GSAS (General
Structure Analysis System), Full Prof Suite, and TOPAS.

6. Lattice Parameter Determination:

 Extract the refined lattice parameters for both primary and secondary phases from the
results of the Rietveld refinement.

7. Validation:
  Validate the refinement results by checking the goodness of fit, R-factor, and examining
the difference plot between the observed and calculated patterns.

8. Reporting:

 Report the determined lattice parameters of the secondary phase along with uncertainties
and any relevant details.

Conclusion:

Rietveld refinement is a powerful method for extracting accurate crystallographic information,

including lattice parameters, from XRD data with multiple phases. The success of the refinement
depends on the quality of the data, the appropriateness of the crystal structure models chosen,
and the skillful use of the refinement software. Always validate the results and consider the
physical significance of the refined parameters in the context of the studied material