Phase A
120
Phase B
100
ntensity 8
80
Peak width
(FWHM)
60 ’ grain size
’ stress/strain Relative peak height (A -A)
= Texture, powder quality
40 Relative peak height (A - B)
- phase ratio
20
20 40 50 60 70 80
Scattering angle 20
Peak position = material, phase
a) haohic Giana
4) nictamantzal Gionca.
Materials Science and Engineering
Phase ldentificationand Quantification:
This is the most common use. XRD is
a "fingerprinting" technique to identify
crystalline substances in a sample. It can
also be used to determine the relative
amounts of each crystalline phase in a
mixture.
Crystallite Size and Microstrain
Analysis:The broadening of XRD
peaks can be used to calculate the
size of nanocrystalline domains and to
measure residual stress or strain within a
material, which are criticalfor predicting
mechanical properties.
Thin Film Analysis:XRD is used to study
the structure, texture, and thickness of
thin films and coatings on substrates,
which is crucial inthe semiconductor and
electronics industries.
Geology and Mineralogy
Mineral ldentification : XRD is the gold
standard for identifying minerals in rock
and soil samples, which is fundamental
for geological surveys, mining, and
exploration.
Clay Mineral Analysis : It is particularly
useful for distinguishing between
different types of clay minerals, which
are often difficult to identify using other
methods.
Quantitative Mineralogy: It can
determine the precise mineralogical
composition of a rock, which helps
in assessing its economic value and
predicting its behavior in industrial
processes.
Pharmaceutical Science
Polymorphism : XRD 0s essential for
identifying different crystalline forms
(polymorphs) of a drug. Different
polymorphs can have varying solubility,
stability, and bioavailability, which are
critical for drug efficacy and safety.
Quality Control : It's used in
pharmaceutical manufacturing to ensure
the purity of active pharmaceutical
ingredients (APls) and to monitor for
any unwanted crystalline phases or
impurities.
Formulation Development : XRD helps in
understanding the crystallinity of drugs
in solid dosage forms, which affects
the dissolution rate and shelf life of a
product.
Environmental Science
Pollution and Remediation : It is
used to identify crystalline pollutants
in soil, water, and air. This helps in
understanding the sources of pollution
and in developing strategies for
remediation.
Carbon Sequestration : XRD can analyze
crystalline carbonate minerals, which
helps in the study and quantification of
carbon sequestration processes.
Forensics
Trace Evidence Analysis: Forensic
scientists use XRD to identify and match
crystalline trace evidence, such as paint
chips, soil, fibers, and gunshot residue.
Counterfeit Materials : It's a key
technique for identifying counterfeit
products, including drugs and
documents, by analyzing the crystalline
composition of pigments and fillers.
Other Applications:
Archaeology and Art: XRD helps in
identifying the mineralcomposition of
artifacts, ceramics, and pigments to
determine their origin and authentication.
Energy Materials: It is used to
characterize materials for batteries, fuel
cells,and solar cells to understand their
crystal structure and how it changes
during operation. Edited 15:13 v
Feature X-ray Diffraction (XRD) X-ray Fluorescence (XRF)
Purpose To identify crystalline phases, determine To determine the elemental composition
crystal structure, andanalyze crystallinity. of a sample.
Working Based on diffraction and constructive Based on fluorescence; a primary X-ray
Principle interference of X-rays scattered by the excites an atom, causing it to eject an
periodic arrangement of atoms in a crystal inner-shell electron. An outer-shel
lattice, following Bragg's Law. electron fills the vacancy, emitting a
secondary, characteristic X-ray
(fluorescence).
Information Provides a "fingerprint" of the sample's Provides a "fingerprint" of the sample's
Provided crystallographic structure, revealing the elemental makeup, revealing which
types and amounts of crystalline phases elements are present and in what
(e.g., minerals) present. quantities. It doesn't differentiate
between chemical compounds or phases.
Required Requires a crystalline sample. Amorphous Can be used on solids, liquids, and
Sample State (non-crystalline) materials produce a powders. It works for both crystalline and
broad, non-specific signal. amorphous materials.
Analysis The diffraction pattern (peaks at specific The energy or wavelength of the emitted
angles) is matched against a database to X-ray is characteristicof a specific
identify phases. Peak position indicates element. The intensity of the signal is
lattice spacing, while peak intensity relates proportional to the concentration of that
to the amount of the phase. element.
Main Mineralogy (mineral identification in Environmental analysis (heavy metals in
Applications rocks), pharmaceuticals (polymorphism soil), geology (elemental content of
of drugs), materials science (crystalinity ores), quality control (alloy composition
and phase identification in metals, in manufacturing).
ceramics, and polymers).
