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Puneet Crystallgraphy Assignment

X-ray Diffraction (XRD) is a key analytical technique used to characterize the structure of crystalline materials, providing insights into atomic arrangements and various physical properties. The principle of XRD is based on wave interference and Bragg's Law, which relates the angle of diffraction to the spacing between atomic planes. Single-Crystal X-Ray Diffraction (SCXRD) offers detailed 3D structural information, essential for applications in drug design and material science, although it requires high-quality single crystals.

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7 views

Puneet Crystallgraphy Assignment

X-ray Diffraction (XRD) is a key analytical technique used to characterize the structure of crystalline materials, providing insights into atomic arrangements and various physical properties. The principle of XRD is based on wave interference and Bragg's Law, which relates the angle of diffraction to the spacing between atomic planes. Single-Crystal X-Ray Diffraction (SCXRD) offers detailed 3D structural information, essential for applications in drug design and material science, although it requires high-quality single crystals.

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puneetlyf
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© © All Rights Reserved
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CRYSTALLOGRAPHY

ASSIGNMENT
Name – Puneet Maheshwari
Course – B.Sc.(H)Physics
Roll No. – 2303209009
X-ray diffraction (XRD)
X-ray Diffraction (XRD) is a fundamental and versatile analytical technique widely used in material
science, chemistry, physics, geology, and engineering to characterize the structure of crystalline
materials. It provides valuable insights into the arrangement of atoms in a material and is indispensable
in understanding a wide range of physical properties, including mechanical, electrical, and thermal
behaviors. XRD is not only used for determining the crystal structure of a material but also for assessing
its phase composition, crystallite size, strain, and texture. Since its discovery, XRD has become one of
the most powerful and non-destructive tools for analyzing the atomic structure of substances.
The fundamental principle of XRD is rooted in the wave-like nature of X-rays and their interaction with
matter. When X-rays are directed onto a crystalline sample, the regular arrangement of atoms within
the crystal lattice causes the X-rays to be scattered. This scattering results in diffraction, producing a
pattern that can be measured and analyzed. By interpreting the diffraction pattern, researchers can gain
detailed information about the atomic arrangement, lattice parameters, symmetry, and orientation of
the crystal.

Principle of X-Ray Diffraction (XRD)


At the heart of XRD is the concept of wave interference. When X-rays are directed at a crystalline
material, they interact with the regularly spaced atomic planes in the crystal. If the wavelength of the X-
rays is comparable to the spacing between the layers of atoms, the X-rays will be scattered by the atoms
in a regular pattern. The scattered waves can interfere with each other—either constructively or
destructively—depending on the path difference between them.

Constructive interference occurs when the path difference between the scattered rays is an integer
multiple of the wavelength. In this case, the waves reinforce each other, resulting in a diffraction peak
that can be measured. Destructive interference, on the other hand, occurs when the path difference is
not an integer multiple, leading to the cancellation of the waves and no detectable diffraction.

Bragg's Law

The condition for constructive interference is given by Bragg's Law, which relates the angle of diffraction
to the spacing between atomic planes in the crystal lattice. Bragg's Law is:

n λ = 2 d sin⁡θ

Where:

n is the diffraction order (an integer, typically 1 for the first-order diffraction),

λ is the wavelength of the X-rays,

d is the distance between adjacent planes of atoms in the crystal, also known as the interplanar spacing,

θ is the angle of diffraction, measured between the incident X-ray beam and the plane of the crystal
lattice.

Understanding Bragg’s Law:

Bragg’s Law provides the mathematical condition for when constructive interference occurs in X-ray
diffraction. For constructive interference to happen, the X-rays must travel an additional distance
corresponding to twice the distance between planes in the crystal (2d), and the path difference must be
an integer multiple of the X-ray wavelength (nλ).

λ (X-ray wavelength) is typically in the range of 0.1 to 1.5 Ångströms, comparable to atomic dimensions,
making X-rays ideal for probing the structure of crystalline materials.

d is the interplanar spacing, the distance between parallel planes of atoms in the crystal.

θ is the angle at which the diffraction peak is observed.

The angle of diffraction, θ, can be measured experimentally, and knowing the wavelength of the X-rays
used, the interplanar spacing d can be determined. This interplanar spacing is directly related to the
crystal structure of the material.

Methods of X-Ray Diffraction (XRD)


X-Ray Diffraction (XRD) is a versatile and widely used technique, and depending on the type of material
and the specific information sought, different methods of XRD are employed. These methods vary in
terms of the sample preparation, measurement conditions, and the kind of data they provide. Below are
the primary methods of X-ray diffraction:

 Single Crystal XRD


 Powder XRD
 Thin Film XRD
 High Temperature XRD

Let, discuss in detail about Single-Crystal X-Ray Diffraction (SCXRD)

Single-Crystal X-Ray Diffraction (SCXRD)

SCXRD is a technique used to determine the three-dimensional atomic structure of a single crystal. The
process involves directing X-rays at a high-quality single crystal, causing the X-rays to diffract. By rotating
the crystal and recording the angles and intensities of the diffracted rays, a diffraction pattern is
obtained.

1. Key Points:
 Principle: The diffraction pattern is analyzed using Bragg’s Law to derive the electron density
map, which shows the atomic positions within the crystal.

2. Advantages:
 Provides atomic-level resolution of the crystal structure.
 Offers complete 3D structural information (bond lengths, angles, symmetry).
 Works well for large and complex molecules, like proteins or pharmaceuticals.

3. Applications: Used in drug design, material science, catalysis, and biological research to
understand molecular structures.

4. Limitations:
 Requires a high-quality single crystal.
 Cannot be used for amorphous materials or polycrystals.
 SCXRD is crucial for understanding molecular structures, helping in areas like drug development
and material engineering.

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