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7-Day Online Hands-on-Training

Theme: Rietveld Refinement of X-Ray Diffraction Data (RRD)

Using Free Licence Software Tool: FullProf Software Package

(Space Group Determination & Indexing (h k l), Profile Fitting and Crystallite Size-Strain Analysis, Lattice Parameter Calculation, Williamson-Hall Plot, Phase Identification, Theoretical X-ray Diffraction Pattern)​

8 Apr. - 14 Apr. 2025

Morning Batch: 9:00 AM – 10:00 AM IST Or Evening Batch: 9:00 PM – 10:00 PM IST

[Online Live Sessions along with Complete Recordings]

Speaker: Dr. Nikhil Aggarwal [Ph.D. Chemical Science, IIT Madras; M.Sc. (D.U.) & B.Sc. (DU)]

Introduction

  • We are glad to announce a 7-day Online FDP/Workshop (Hands-on Training) program on Rietveld Refinement of X-Ray Diffraction Data (RRD) (Hands-on-Training using Free Licence Software Tool: FullProf Software package)-Space Group Determination & Indexing (h k l), Profile Fitting and Crystallite Size-Strain Analysis, Lattice Parameter Calculation, Williamson-Hall Plot, Phase Identification, Theoretical X-ray Diffraction Pattern.

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  • There has been a renaissance in powder diffraction in recent years because Rietveld refinement allows determinations of positional and thermal parameters from powder data, even when the diffraction peaks are not well separated in the recorded pattern. In a polycrystalline sample, information may be lost due to the random orientation of the crystallites. Rietveld developed a refinement method that uses the profile intensities of the composite peaks instead of the integrated quantities. This is a pattern-fitting method of structure refinement and allows extraction of the maximum amount of information contained in the powder pattern.
     

Salient Features

  • The Hands-on Training Program is planned for Faculty (FDP Completion Certificate), Post-docs, Research Scholars, and post-graduate students (Certification of Training Completion).

  • The training session is designed as per the guidelines defined by the UGC and can be used to publish Research Articles. 

  • We understand the Academic schedules of participants, so complete lecture recordings will be given to all participants.

  • Hands-on training sessions will be taken in online mode. Lecture Mode: English

  • E-certificates will be provided to all registered participants.

  • Training will be provided on the Windows Operating system

  • Programming and coding knowledge is not required for the above hands-on training.

  • On successful Registration, an automated email will be sent to confirm your participation.

Click below for Registration (Deadline: 8 pm, 7th April 2025, Monday)

Participants List: to be updated soon

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Detailed Daywise Schedule

Day 1: 8th April 2025

Fundamentals

  • Rietveld Refinement

  • Selection of best Reference cif file for refinement of X-ray Diffraction Data Using FullProf Package (example: binary compound of  Li and F)

  • Gaussian vs. Lorentzian vs Pseudo-voigt Peak shapes

  • Conversion of experimental data to .dat file.

Day 2: 9th April 2025

  • Background Correction: Manual and Automatic

  • Calibration of atomic parameters, FWHM parameters, Shape and anisotropic parameters. 

  • Rietveld Refinement of X-ray Diffraction Data of LiF Using FullProf Package

Day 3: 10th April 2025

  • Rietveld Refinement of X-ray Diffraction Data of LaB6 and Ba3V2O5 Using FullProf Package

  • Space Group Determination & Indexing from XRD Data

  • Instrumental Resolution File (IRF) for Rietveld Refinement Using FullProf Package

Day 4: 11th April 2025

Profile Fitting and Crystallite Size-Strain Analysis

Day 5: 12th April 2025

Lattice Parameter Calculation and Indexing (h k l)

Day 6: 13th April 2025

  • Williamson-Hall Plot from XRD Rietveld Analysis: Crystallite Size and Strain

  • Phase Identification Using Rietveld Fit

Day 7: 14th April 2025

Simulate a Theoretical X-ray Diffraction Pattern from CIF File for Phase Identification

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