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Assignment 1

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Assignment 1

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farazsindhu123
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© © All Rights Reserved
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Assignment #1

“X-RAY DIFFRACTION: DETERMINATION OF CRYSTAL STRUCTURES”

Historically, much of our understanding regarding the atomic and


moleculararrangements in solids has resulted from x-ray diffraction investigations;
furthermore,x-rays are still very important in developing new materials. We will now
give a briefoverview of the diffraction phenomenon and how, using x-rays, atomic
interplanardistances and crystal structures are deduced.

The Diffraction Phenomenon


Electromagnetic radiations (such as visible light) can interact among
themselves and with matter, giving rise to a multitude of phenomena such as reflection,
refraction, diffraction, scattering, polarization...

Diffraction occurs when a wave encounters a series of regularly spaced obstacles that:
(1) are capable of scattering the wave, and (2) have spacing that are comparable in
magnitude to the wavelength.
• Diffraction is a consequence of specific phase relationships established between two
or more waves that have been scattered by the obstacles.
• Consider waves 1 and 2 in Figure a, which have the same wavelength (λ) and are in
phase at point ? − ? ′ .
• Now let us suppose that both waves are scattered in such a way that they traverse
(travel across or through) different paths.
• The path length difference is an integral number of wavelengths.

• Other phase relationships are possible between scattered waves


• The path length difference after scattering is some integral number of half-
wavelengths.
For example
Diffraction of light wave For electromagnetic radiation to be diffracted the spacing in
the grating should be of the same order as the wavelength

image

X-Ray Diffraction and Bragg’s Law

X-Ray Diffraction
X-rays are a form of electromagnetic radiation that have high energies
and short wavelengths from (0.01-10 nm) ( 0.1 -100 Å) -wavelengths on the order of
the atomic spacing for solids (In crystals the typical interatomic spacing ~ 2-3 Å).

• When a beam of x-rays impinges on a solid material, a portion of this beam is


scattered in all directions by the electrons associated with each atom or ion that lies
within the beam’s path.

Image

• Let us now examine the necessary conditions for diffraction of x-rays by a periodic
arrangement of atoms.

Image

References
• Consider the two parallel planes of atoms ? − ? ′ and ? − ? ′ in Figure below which
have the same ℎ, ?, and ? Miller indices and are separated by the interplanar spacing ? ¬
トホ?￯﾿ᄑ

Image

• assume that a parallel, monochromatic, and coherent (inphase) beam of x-rays of


wavelength λ is incident on these two planes at an angle ?.

Image
• Two rays in this beam, labeled 1 and 2, are scattered by atoms ? and ?. Constructive
interference of the scattered rays 1 ′ and 2 ′ occurs also at an angle ? to the planes

• if the path length difference between 1– ?¬タモ 1 ′ and 2–?¬タモ 2 ′ (i.e., ?￰ンムト + ?￰ンムヌ)
is equal to a whole number, ?, of wavelengths that is, the condition for diffraction is: ?ᅫ
ᄏ = ?￰ンムト + ?￰ンムヌ … … … (3.20)

?ᅫᄏ = ?¬トホ?￰ンムル sin ? + ?¬トホ?￰ンムル sin ? ?ᅫᄏ = 2?¬トホ?￰ンムル sin ? … … … (3.21)


Equation 3.21 is known as Bragg’s law ? is the order of reflection, which may be any
integer (1, 2, 3, . . .) consistent with sin ? not exceeding unity.

•Bragg’s law expression relating the x-ray wavelength and interatomic spacing to the
angle of the diffracted beam. ?ᅫᄏ = 2?¬トホ?￰ンムル sin ? … … … (3.21)
• If Bragg’s law is not satisfied, then the interference will be nonconstructive so as to
yield a very low-intensity diffracted beam.

• The magnitude of the distance between two adjacent and parallel planes of atoms (i.e.,
the interplanar spacing ?¬トホ?￰ンムル) is a function of the Miller indices (ℎ, ?, and ?) as
well as the lattice parameter(s).

For example, for crystal structures that have cubic symmetry,


?¬トホ?￰ンムル = ? ℎ 2 + ? 2 + ? 2 … … … (3.22) ?
is the lattice parameter (unit cell edge length).

• For the BCC crystal structure, ℎ + ? + ? must be even if diffraction is to occur

• for FCC, ℎ, ?, and ? must all be either odd or even


• reflection rules, are summarized in Table below
• Zero is considered to be an even integer

Diffraction Techniques

• One common diffraction technique employs a powdered or polycrystalline specimen


consisting of many fine and randomly oriented particles that are exposed to
monochromatic x radiation.
•Each powder particle (or grain) is a crystal, and having a large number of them with
random orientations ensures that some particles are properly oriented such that every
possible set of crystallographic planes will be available for diffraction.

diffractometer
• The diffractometer is an instrument used to determine the angles at which diffraction
occurs for powdered specimens; its features are represented schematically in Figure
below:

T is the monochromatic x-ray source S is the sample C is the detector (the intensities of
diffracted beams are detected with a counter labeled C) O is the axis around which the
sample and detector rotate (this axis is perpendicular to the plane of the page).

• The counter is mounted on a movable carriage that may also be rotated about the O
axis; its angular position in terms of 2? is marked on a graduated scale.
• Carriage and specimen are mechanically coupled such that a rotation of the specimen
through ? is accompanied by a 2? rotation of the counter; this ensures that the incident
and reflection angles are maintained equal to one another
• Collimators (a device for producing a parallel beam of rays or radiation)are
incorporated within the beam path to produce a well-defined and focused beam.
• Utilization of a filter provides a near-monochromatic beam.

•As the counter moves at constant angular velocity, a recorder automatically plots the
diffracted beam intensity (monitored by the counter) as a function of 2?
• 2? is termed the diffraction angle, which is measured experimentally.

Applications

One of the primary uses of x-ray diffractometry is for the


• determination of crystal structure.
• The unit cell size and geometry
• the arrangement of atoms within the unit cell is associated with the relative intensities
of these peaks.
• qualitative and quantitative chemical identifications
• determination of residual stresses and crystal size.
•X-rays, as well as electron and neutron bems, are also used in other types of material
investigations.

For example,
crystallographic orientations of single crystals are possible using x-ray
diffraction (or Laue) photographs.

Diffraction Techniques
X-ray diffractometers are designed for obtaining the ultimate quality
diffraction data, combined with ease of use and flexibility to quickly
switch to different applications.
Our multipurpose diffractometers are all equipped with PreFIX (pre-aligned,
fast interchangeable X-ray) modules, making a change in the optical path
effortless for the user. For this reason, we offer the most applications on a
single diffractometer platform.
Empyrean ra

Aeris
Benchtop X-ray diffractometer

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