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ADVANCED RIETVELD REFINEMENT USING FULLPROF

Online 7 Hrs. Hands-on Training | FullProf Suite | Experimental XRD Data | No Programming Required

Extend Your Rietveld Skills to New Material Systems

Already learned Rietveld refinement using LiF, Baā‚ƒVā‚‚Oā‚ˆ and LaB₆?

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New Systems: ZnO (Nanoparticles) → CoFeā‚‚Oā‚„ (Spinels) → BaTiOā‚ƒ (Perovskites) → Al:ZnO (Doped materials) → LiFePOā‚„ (Battery materials) → Si–graphite (Composite) → Rutile + Anatase TiOā‚‚ (Multiphase)​

 

New Properties: Crystallite size & microstrain, Site occupancy & cation distribution, Structural refinement & symmetry, Doping-induced structural changes, Phase identification, Quantitative phase analysis, Single-phase refinement, Multiphase refinement, Crystalline composites

Date: 2nd September 2026 - 8th 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)]

Course Introduction

  • This advanced extension course is designed for participants who already have a basic understanding of powder XRD and Rietveld refinement. Building on the workflow practiced with LiF, Baā‚ƒVā‚‚Oā‚ˆ and LaB₆, the course focuses on applying the same principles to a wider range of scientifically important materials.

  • Through hands-on refinement of nanomaterials, spinels, perovskites, doped materials, battery materials, composites and multiphase systems, participants will progressively learn to investigate crystallite size, microstrain, site occupancy, structural changes and quantitative phase composition using FullProf.

  • The emphasis is not on repeating the basics, but on developing confidence in applying Rietveld refinement to new material systems and interpreting the results scientifically.

From Familiar Concepts New Applications

You already know vs. Now you will investigate

  • FWHM → Crystallite size & Microstrain

  • Atomic positions → Site occupancy & cation distribution

  • Crystal structure → Structural refinement & symmetry

  • Peak shifts → Doping-induced structural changes

  • Phase identification → Quantitative phase analysis

  • Single-phase refinement → Multiphase refinement

  • Individual phases → Crystalline composites

  • Rietveld fit → Scientific interpretation & validation

Refinement Is Not Just About Getting a Better Fit

During the course, participants learn to ask:

  1. Why did the peak broaden?

  2. Did the lattice parameter change?

  3. Is the dopant incorporated into the structure?

  4. Which crystallographic site is occupied?

  5. How much of each phase is present?

  6. Is an unexplained peak evidence of a secondary phase?

  7. Does the refinement agree with the expected structure?

  8. Is the result physically meaningful?

Observe → Model → Refine → Validate → Interpret

Practice Beyond the Live Session

7 Guided Experimental XRD Datasets

One material is refined step-by-step during each live session.

21 Additional Practice Datasets

Three related experimental datasets are provided after every session for independent practice.

DO I NEED ADVANCED RIETVELD EXPERIENCE? No.

You should already have basic knowledge of powder XRD and the Rietveld workflow. But you do not need prior hands-on experience with:

  1. Site occupancy refinement

  2. Quantitative phase analysis

  3. Crystallite-size refinement

  4. Microstrain refinement

  5. Doped-material refinement

  6. Multiphase refinement

  7. Composite-material refinement

These are introduced and practiced during the program.

What You Will Be Able to Do

After completing the program, participants will be able to:

āœ“ Apply the Rietveld workflow to unfamiliar material systems
āœ“ Refine crystallite size and microstrain
āœ“ Investigate site occupancy
āœ“ Perform structural refinement of perovskites
āœ“ Analyse structural changes caused by doping
āœ“ Perform quantitative phase analysis
āœ“ Build and refine multiphase models
āœ“ Analyse crystalline composite systems
āœ“ Evaluate observed/calculated/difference profiles
āœ“ Interpret refinement parameters scientifically

Registration Deadline:
9:00 PM IST, 1st September 2026 

Participants List: Updated 9 pm IST, 24 August 2026

S No
Order number
Participant First Name
Participant Last Name
Academic Status
Present University/ Industry enrolled/associated to
State, Country
1
30S3-3J1S-1HK
Prof. Rahul
Cadambi
Professor
M S Ramaiah University of Applied Sciences
Karnataka, India
2
30S8-T5KV-D6P
Sadhana
K
Associate Professor
Osmania University
Telangana
3
30RZ-F780-21K
Kuntal
Kabra
4
30RZ-G74V-C1M
MADHUSUDAN
PATRO
Research Scholar
IISER Berhempur
India
5
30SJ-M0PZ-4M7
Rama
Baggu
Research Scholar
AU
India
6
30RZ-H0F5-25M
Antalin Casmie
A
Research Scholar
Bharathiar University
Tami Nadu
7
30SJ-SCM0-Q1L
Priyanshi
Choudhary
Research Scholar
BITS Pilani, Pilani Campus
India
8
30S0-6JD1-SF4
Nikhil
Malik
Research Scholar
Central University of Haryana
Haryana, India
9
30SG-K4FG-Z0H
Soundarya
R
Research Scholar
Central University of Tamil Nadu
Tamil Nadu, India
10
30S3-K1SZ-VMD
Suruthi
Vasudevan
Research Scholar
CSIR Central Electrochemical Research Institute, Karaikudi
Tamilnadu, India
11
30SJ-F43R-8WQ
Anirban
Ghosh
Research Scholar
CSIR-CMERI
West Bengal, India
12
30S3-0SB4-QFS
Manohar
Lad
Research Scholar
D Y Patil University
Maharashtra
13
30SJ-SF1N-FHB
Anchal
Thakur
Research Scholar
Eternal University, Baru Sahib
Himachal Pradesh, India
14
30SG-MHRW-VZH
Manish Kumar
Tekam
Research Scholar
Government Holkar (Model, Autonomous) Science College, Indore
Madhya Pradesh
15
30RZ-DM9G-MRD
Durga Raju
Giri Giri
Research Scholar
Indian Institute of Technology (IIT) Hyderabad
Telanagana
16
30SC-ZQC7-Q2Z
SWATHI
N
Research Scholar
Indian Institute of Science (IISc)
Karnataka
17
30S1-G0VN-9RN
Bharath Kumar
Veesala
Research Scholar
Indian Institute of Technology (IIT) BHU
Uttar Pradesh, India
18
30S0-CPNJ-S5B
K Raghuram
Chakravorthy
Research Scholar
Indian Institute of Technology (IIT) Bombay
Maharashtra, India
19
30SH-30VL-0VD
JYOTI
KUMARI
Research Scholar
INDIRA GANDHI UNIVERSITY, HARYANA
HARYANA, INDIA
20
30S5-2QMN-0JL
Sachin Kumar
Verma
Research Scholar
Kurukshetra University
Haryana,India
21
30S0-D71K-KLS
SANMUGAVEL
S
Postdoctorate
LuleƄ University of Technology
Norrbotten County, Sweden
22
30S1-V3HV-2J7
Malki
Perera
Research Scholar
Mississippi State University
MS, USA
23
30SJ-2PWP-50B
Shubham
Chauhan
Research Scholar
Punjabi University
Punjab
24
30SD-F8ZK-0S5
B Athili
Chario
Research Scholar
Tezpur University
Assam, India
25
30S5-QZND-S4F
Chithra
B
Research Scholar
University of Calicut
Kerala
26
30SH-JH56-GNM
Vishaka
Chauhan
Research Scholar
University of Delhi
Delhi , India
27
30S4-BJ6M-V31
NAMRATA
KUMARI
Research Scholar
India

Detailed Daywise Schedule

DAY 1 | NANOMATERIALS
ZnO Nanoparticles

From FWHM to Crystallite Size & Microstrain

You will learn:

  • Peak broadening

  • Instrumental vs sample broadening

  • Crystallite size

  • Microstrain

  • Profile parameters

  • FullProf refinement

Guided Dataset

ZnO nanoparticles

Home Practice

CeOā‚‚ nanoparticles | TiOā‚‚ nanoparticles | SnOā‚‚ nanoparticles

Scientific question:
What is responsible for peak broadening in a nanocrystalline material?

DAY 2 | SPINEL MATERIALS

CoFeā‚‚Oā‚„

From Atomic Positions to Site Occupancy

You will learn:

  • Spinel structure

  • Tetrahedral and octahedral sites

  • Site occupancy

  • Cation distribution

  • Occupancy constraints

  • Interpretation of refined occupancies

Guided Dataset

  • CoFeā‚‚Oā‚„

Home Practice

  • NiFeā‚‚Oā‚„ | MnFeā‚‚Oā‚„ | Feā‚ƒOā‚„

Scientific question:

How are cations distributed among crystallographic sites?

DAY 3 | PEROVSKITE MATERIALS

BaTiOā‚ƒ

From Crystal Structure to Structural Refinement

You will learn:

  • Space group

  • Crystal symmetry

  • Atomic positions

  • Structural distortion

  • Atomic parameters

  • Intensity-based structural interpretation

Guided Dataset

  • BaTiOā‚ƒ

Home Practice

  • SrTiOā‚ƒ | PbTiOā‚ƒ | KNbOā‚ƒ

Scientific question:
How can XRD refinement help distinguish structural models?

DAY 4 | DOPED MATERIALS

Al-Doped ZnO

From Peak Shifts to Structural Interpretation

You will compare:

ZnO → Al:ZnO

You will investigate:

  • Peak shifts

  • dā‚•ā‚–ā‚—

  • Lattice parameters

  • Unit-cell volume

  • FWHM

  • Crystallite size

  • Microstrain

  • Possible secondary phases

  • Occupancy where appropriate

Guided Dataset

Al-doped ZnO

Home Practice

Ga-doped ZnO | In-doped ZnO | Different Al concentrations in ZnO

Scientific question:
What structural changes occur when a material is doped?

DAY 5 | BATTERY MATERIALS

LiFePOā‚„

From Phase Identification to Quantitative Phase Analysis

You will learn:

  • Multiple phases

  • Scale factors

  • Phase fractions

  • Quantitative phase analysis

  • Overlapping reflections

  • Phase-specific refinement

Guided Dataset

LiFePOā‚„

Home Practice

FePOā‚„ | LiCoOā‚‚ | LiMnā‚‚Oā‚„

Scientific question:
How much of each crystalline phase is present?

DAY 6 | CRYSTALLINE COMPOSITES

Composite Material

From Individual Phases to a Multiphase Model

You will learn:

  • Components vs phases

  • Multiple structural models

  • Peak overlap

  • Phase-specific parameters

  • Scale factors

  • Preferred orientation where appropriate

  • Limitations of XRD for poorly crystalline components

Guided Dataset

  • Si–Graphite composite (final dataset subject to validation)

Home Practice

  • LiFePOā‚„/C | CoFeā‚‚Oā‚„/VOā‚‚ | TiOā‚‚/Carbon

Scientific question:

How can the diffraction contributions of different crystalline components be modelled together?

DAY 7 | MULTIPHASE MATERIALS

Rutile + Anatase TiOā‚‚

From Multiphase Refinement to Quantitative Interpretation

You will learn:

  • Phase identification

  • Multiphase model construction

  • Scale factors

  • Phase fractions

  • Lattice parameters

  • Profile parameters

  • Size/strain where appropriate

  • Refinement validation

  • Physical interpretation

Guided Dataset

Rutile + Anatase TiOā‚‚

Home Practice

Anatase-rich | Intermediate anatase/rutile | Rutile-rich

Scientific question:
When is a multiphase Rietveld model scientifically reliable?

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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