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7-Hrs. Online Hands-on-Training/FDP

Rietveld Refinement of X-Ray Diffraction Data (RRD)

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

[Online Live Sessions along with Complete Sessions Recordings]

Open Access Software Tools: FullProf, Breadth Software Package​

Date: 18 September 2026 - 24 September 2026

Timing:  Morning Batch: 9:00 - 10:00 AM  IST or Evening Batch: 9:00 - 10:00 PM  IST

Speaker: Dr. Nikhil Aggarwal [Acad Head (CACR), Ph.D. Chemical Science, IIT Madras; M.Sc. (University of Delhi)]

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Introduction

  • We are glad to announce a 7-hours. Online 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, Post-docs and 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 that complete lecture recordings will be given to all participants.

  • Hands-on training sessions will be held 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 are not required for the above hands-on training.

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

Registration Deadline: 9:00 PM IST, 18 September 2026 

Participants List: To be Announced 9:00 pm IST, 10 September 2026

S No
Order number
Participant First Name
Participant Last Name
Academic Status
Present University/ Industry enrolled/associated to
State, Country

Detailed Daywise Schedule

Day 1: Session 1

Fundamentals

  • Software Applications Installation, pXRD pattern fitting, 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), Exploration of Matterials Project online database

  • Gaussian vs. Lorentzian vs Pseudo-voigt Peak shapes, FWHM (full width half maxima)

  • Conversion of pXRD experimental data (LiF, Ba3V2O8, LaB6) to .dat file

Day 2: Session 2

  • Background Correction: Manual and Automatic

  • Intensity Scaling. Calibration of atomic and lattice parameters, Bragg's Law, peak broadening, FWHM parameters (u, v, w), Shape and Anisotropic parameters

  • Residual functions and Chi2 acceptable ranges, residual graph

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

  • Overfitting

Day 3: Session 3

  • Results Discussion: 2theta peaks assignement, Miller indices (H K L) values, FWHM, dHKL (Interlattice Plane Spacing), Unit Cell Volume, Atomic positions

  • Rietveld Refinement of X-ray Diffraction Data of LaB6 and Ba3V2O8 Using FullProf Package: Zero point correction, isotropic vs anisotropic contributions, Excluded regions

  • ​Site occupancy

  • Space Group Determination & Indexing from XRD Data

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

Day 4: Session 4

Profile Fitting and Crystallite Size-Strain Analysis via Williamson Hall Plot

  • Temperature effect on the structure, crystalllite size and strain.

  • Particle Size Distribution (PSD) analysis: Mean and Modal Sizes of crystallite

Day 5: Session 5

Lattice Parameter Calculation and Indexing (h k l)

Day 6: Session 6

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

  • Phase Identification Using Rietveld Fit

  • Multicomponent and Multiphase Refinement-Part-1 (Theoretical Discussion: Examples, solubility limit, peak shift vs new peak)

Day 7: Session 7

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

Multicomponent and Multiphase Refinement-Part-2

  • Quantification of phase percentages

  • ​Detection of unwanted or secondary phases

Speaker: Dr. Nikhil Aggarwal

Currently, our organisation is under the leadership of Dr. Nikhil Aggarwal, who brings a wealth of knowledge and experience in the computational investigation of molecules, utilising various Density Functional Theory (DFT) approaches. Dr. Aggarwal earned his Ph.D. in Physical Chemistry from the prestigious Department of Chemistry at the Indian Institute of Technology (IIT) Madras in 2017, and he also holds both an M.Sc. and B.Sc. from the University of Delhi. With an impressive portfolio that includes five publications in highly respected international journals, such as those published by the American Chemical Society and Wiley, as well as a book published by Lambert Publishing House in Germany, Dr. Aggarwal has made significant contributions to the field. Furthermore, he was an active participant in the International Conference on Modern Computational Methodologies and Challenges held at the University of Washington, USA, in 2016.

He is actively committed to promoting computational science through online workshops and hands-on training in academic institutions and research industries. We take pride in being the first to offer hands-on training, both online and onsite, in quantum chemical calculations using Density Functional Theory (DFT) approaches. We are proud to announce that in just 5 years, he has successfully trained over 10,000+ graduate students, research scholars, professors, and industry experts from 70+ countries, including the US, UK, Saudi Arabia, Mexico, Brazil, Malaysia, Kuwait, Germany, Peru, South Korea, India, Finland, Turkey, Iraq, Australia, Philippines, Spain, Jordan, Chile, Taiwan, South Africa, Pakistan, Nepal, Bangladesh, Nigeria, Morocco, Egypt, Sri Lanka, and Algeria, Singapore, Columbia, Sweden, Botswana, Belgium, Canada. His efforts have garnered a rating of 4.76 out of 5.00 from more than 700 international and national participants in our previous workshops. This achievement reflects his commitment to providing high-quality training and education in computational chemistry.

We look forward to continuing our mission of empowering individuals across the globe with valuable skills and knowledge.

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