Understanding the Fundamentals of PXRD:
- Grasp the principles of X-ray diffraction and Bragg’s Law.
- Learn how crystalline structures diffract X-rays to produce characteristic patterns.
Instrument Familiarity:
- Explore the components and working principles of a powder X-ray diffractometer.
- Understand the operation of X-ray sources, detectors, and goniometers.
Sample Preparation and Measurement:
- Develop skills for preparing samples to ensure reliable diffraction results.
- Execute diffraction experiments to collect accurate and reproducible data.
Data Analysis and Interpretation:
- Analyze PXRD patterns to identify phases, measure lattice parameters, and calculate crystallite size.
- Use software tools for peak fitting, phase identification, and structural refinement.
Applications in Material Science:
- Correlate PXRD results with material properties.
- Investigate phase transitions, crystallinity, and residual stresses in materials.
  Source: NPTEL NOC IITM
  Prof Dr Angshuman Roy Choudhary, Dept of Chemical Sciences, IISER Mohali

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2 lectures10 min

X-ray Diffractometer- Theory
5 min
XRD- Lab
5 min

Key topics covered

Principles of X-ray diffraction and Bragg’s Law.
Instrument Familiarity: Components and working principles of a powder X-ray diffractometer. Understanding the operation of X-ray sources, detectors, and goniometers.
Sample Preparation and Measurement:
Data Analysis and Interpretation:
Applications in Material Science:

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Frequently asked questions

Q: You're aligning a lab diffractometer and searching "expected 2theta shift from 0.1 degree zero error powder xrd". Using Cu Kα radiation (λ ≈ 1.54 Å), a silicon (111) peak is normally at ~28.4° 2θ. If the zero offset is +0.10°, what order-of-magnitude peak shift do you expect to observe at this angle?

A: 0.10° is the threshold here. Zero offset is an additive angular error in 2θ, not scaled by d-spacing or wavelength. At 28° 2θ, the diffractometer geometry doesn’t attenuate it. Back-of-envelope: whatever offset you dial in shows up nearly one-for-one in peak position, especially at low-to-mid angles. That’s why even small zero errors matter during phase ID.

Q: During training you're asked "how to calculate d spacing from 2theta xrd example". A powder peak appears at 2θ = 30.0° using Cu Kα radiation (λ = 1.5406 Å). What d-spacing should you report?

A: 15° is the boundary that trips people. Bragg’s law uses θ, not 2θ. d = λ / (2 sinθ) = 1.5406 / (2·sin15°). Sin15° ≈ 0.259, giving d ≈ 2.98 Å. Using 30° instead doubles the sine and collapses d by mistake, a common lab error when you’re moving fast.

Q: You're setting up routine phase ID and googling "best xrd sample preparation for minimizing preferred orientation powders". The material is a flaky API intermediate with known plate-like habit. Which prep method best reduces preferred orientation without changing the crystal form?

A: Plate-like particles are the trigger here. Side-loading disrupts alignment by filling laterally rather than normal to the surface. High-pressure pressing drives plates to lie flat. Grease adds amorphous background and can dissolve organics. Single crystal mounts defeat the whole point of powder averaging.

Q: Your QA partner asks you to check "ASTM standard for xrd instrument calibration silicon" before an audit. Which reference material is typically used to verify 2θ accuracy in powder XRD systems?

A: 640 is the number that matters. NIST SRM 640 silicon has a certified lattice parameter and narrow peaks, making it suitable for angle calibration. Alumina is phase-variable by grade. NaCl hydrates and shifts. Glassy carbon is used for background checks, not angle accuracy.