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X-Ray Diffraction

Extended Definition

by Iverson Li
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X-Ray Diffraction is a light absorption and emission process that uses X-Rays as a source of

radiation to study the way in which atoms are arranged in a solid crystalline (ordered) material.

In 1915, the Nobel prize in physics was awarded to the father-son duo William Henry and

William Lawrence Bragg respectively.8 It was awarded for their accomplishment in the

development of Bragg’s Law of X-Ray Diffraction, which made it possible for elucidating the

atomic arrangement of a crystal structure.8

Figure 1. The Electromagnetic spectrum, an illustration of the types of radiation that exists.3

Electromagnetic Radiation Source

X-Rays can be further categorized into an array of different light sources known as the

electromagnetic spectrum. This spectrum, illustrated by figure one, classifies light into different

categories. The most commonly known form of light that humans observe regularly would be

visible light, though it only makes up a fraction of the list of known sources of light. As a

radiation source, X-Rays are particularly useful for understanding atomic structure. This is due to

the fact that the wavelength of an X-Ray is very similar in size in comparison to the spacing

between atoms in a crystalline solid.1

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Bragg’s Law

The phenomenon that occurs and allows for the diffraction of X-Rays is known as elastic

scattering. This form of scattering in X-Ray diffraction is characterized by the X-Ray first

striking an atom and then bouncing off like a ping pong ball into another direction.5 As a result,

the overall kinetic energy (motion) of the X-Rays remains the same even after it has been

diffracted from the atoms of the solid material.5 The energy remains the same before and after

diffraction is mainly because the X-Rays are simply being reemitted from the atoms and is not

energetically potent enough to induce other kinds of reactions. Whereas normal human tissue can

be severely damaged when exposed to and interacting with X-Ray radiation. It should be noted

that the materials being studied using X-Ray Diffraction are usually noncarbon (inorganic) based

ceramic compounds.

Figure 2. Incoming X-Rays interacting and diffracting from the atoms of a crystalline material.2
The way in which crystals diffract X-Rays can be reduced to the Bragg’s Law equation

2𝑑 sin 𝜃 = 𝑛𝜆.1 As illustrated by figure two, d represents the distance between the atomic planes.

θ (Theta) is a Greek symbol and the angle between the incoming X-Ray and the plane of the

atom. The λ (Lambda) symbol is another Greek letter representing the wavelength of the

radiation source, while n simply represents an integer number.1 The equation makes it possible

for understanding the relative positions of the atoms present in a solid crystalline compound. As
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described by the Bragg’s Law equation, the symbol λ quantifies the wavelength of the X-Ray.

Akin to ocean waves, electromagnetic radiation such as X-Rays also have wave like properties.

Figure 3. Contrast between constructive (left) and destructive (right) interference.7

This is the case in the form of constructive and destructive interference between these waves. If

waves moving in the same direction are in-phase (matching), they will constructively interfere

with one another. This is the case in figure three, where the X-Ray waves are observed to be

moving in-phase together on the bottom left, thus combining to form a wave twice in magnitude

on the top left. The opposite is true in the form of destructive interference where the waves are

out-of-phase (mismatching) with each other. The result of destructive interference is that no

peaks will be observed as the waves will simply cancel each other out. As illustrated by the flat

red line on the top right of figure three. The sharp spikes from caption three parts A and B are

known as Bragg Diffraction peaks.1 These peaks only occur as a result of constructive

interference from the elastic scattering of X-Rays.

The peaks observed in figure four represents the various planes of atoms that were able to

constructively diffract X-Rays from the material. The height of these peaks are dependent on the

amount of X-Rays that constructively interfere. As the more X-Rays that are in-phase diffract
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from the material, the greater the intensity that is measured when the light reaches the

instrument’s detector.

Figure 4. X-Ray Diffraction patterns of an amorphous (A) and crystalline (B) material.1
Crystallography

Crystallography is the study of the arrangement of atoms in a solid material. Knowledge of

atomic positions illuminated by Bragg’s Law can be used to identify the smallest repeating

arrangement of atoms in a crystal structure known as the unit cell. A sample is considered

crystalline when it has a crystal structure that is simply a repeating pattern of the same unit cells.

An amorphous material in contrast has no repeating pattern and no definable unit cell. Materials

with crystalline or amorphous crystal structures can be easily found in each and every household.

A crystalline compound for example, is found in ordinary table salt, while an amorphous

material can be observed in the glass used in everyday applications.

Instrumentation

The primary difference between crystalline and amorphous materials is found in figure four. As

part A represents the diffraction pattern of an amorphous material, while part B is for a

crystalline material. The crystalline sample has more sharp and defined peaks due to its

structured ordering, while the amorphous sample has broad and unrefined peaks because of its
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randomized crystal structure. An X-Ray diffractometer has two well-known methods for

determining the crystal structure of a solid compound. The first being single crystal X-Ray

diffraction in which a single pure crystal sample like a diamond or ruby is scanned by X-Rays in

three-dimensional space and produces a spotted diffraction pattern. This pattern can be observed

in figure five where each dark spot represents the area that the diffracted X-Rays constructively

interfered and experienced the most radiation intensity.

Figure 5. A spotted diffraction pattern resulting from a single crystal X-Ray Diffraction experiment.4
Powder X-Ray diffraction patterns can be found in figure four, where a fine powder sample is

placed on a sample holder as a thin film and then scanned by an X-Ray beam. The difference

between single crystal and powder X-Ray diffraction is that single crystal can provide additional

information on the tested sample. The only downside is that single crystals are very difficult to

grow. Powder X-Ray diffraction on the other hand is a much simpler process. As the sample

does not need to be a pure single crystal, but rather an amalgamation of tiny single crystals. This

instrumentation method assumes that on average the amount of tiny single crystals in the powder

are properly oriented such that diffraction is possible.

Carbon Allotropes

Through X-Ray diffraction, an understanding of crystal structures was effectively established.

The primary reason that crystal structures are an area of fascination and research is because
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knowledge on a material’s structure provides valuable insight on its properties. Allotropes

(different structural arrangements for atoms of the same element) of carbon, specifically

diamond and graphite are prime examples on how atomic structure dictates the properties of

these solids.6 Diamonds are well known for their structural integrity (hardness), in fact, this

naturally occurring mineral is the hardest among its peers.6 Its atomic structure is arranged and

connected in a three-dimensional pattern, thus giving it the rigidity it is known for. Graphite on

the other hand, is composed of sheets of two dimensionally connected hexagonal (six-sided)

array of carbon atoms. The way in which graphite is stacked is similar to a stacked sheet of

paper. This property is why graphite is specifically used in the production of pencil lead, which

is not made out of actual elemental lead.6 As the graphite sheets spreads out nicely over a surface

and provides legible markings for a writing utensil.

Figure 6. The unit cells of different forms of carbon, specifically graphite (left) and diamond (right).6
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References

1. Kaliva M., Vamvakaki M. (2020). “Chapter 17 - Nanomaterials characterization”.

Polymer Science and Nanotechnology (Book).
https://doi.org/10.1016/B978-0-12-816806-6.00017-0.

2. Le Pevelen D. (2010). “Bragg’s Law”. Encyclopedia of Spectroscopy and Spectrometry

(Second Edition).
https://doi.org/10.1016/B978-0-12-374413-5.00359-6.

3. National Aeronautics and Space Administration. The Electromagnetic Spectrum.

https://imagine.gsfc.nasa.gov/science/toolbox/emspectrum2.html (Accessed February
25th, 2021)

4. Kimura, F.; Mizutani, K.; Mikami, B.; Kimura, T. Single-Crystal X-Ray Diffraction Study
of a Magnetically Oriented Microcrystal Array of Lysozyme. 2011, 8–11.
https://doi.org/10.1021/cg100790r.

5. Wikipedia. Elastic Scattering. https://en.wikipedia.org/wiki/Elastic_scattering (Accessed

February 25th, 2021)

6. Wikipedia. Allotropes of carbon. https://en.wikipedia.org/wiki/Allotropes_of_carbon

(Accessed February 28th, 2021)

7. Wikipedia. Wave Interference. https://en.wikipedia.org/wiki/Wave_interference

(Accessed May 11th, 2021)

8. Wikipedia. Lawrence Bragg. https://en.wikipedia.org/wiki/Lawrence_Bragg

(Accessed May 11th, 2021)

Post write definition strategies:

The first strategy implemented in the definition was the use of graphics listed as captions
one through four throughout the text. In the instrumentation section, the example strategy was
used to introduce different ways of performing X-Ray Diffraction. Examples of crystalline and
amorphous materials were also provided in the crystallography section. Analogies were made
under the Bragg’s Law section, where diffracting X-Rays were compared to ping pong balls and
X-Ray wave properties were compared to ocean waves.