Advancing Computational Research • Training Global Scientists • Driving Scientific Innovation
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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, BaāVāOā and LaBā?
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New Systems: ZnO (Nanoparticles) → CoFeāOā (Spinels) → BaTiOā (Perovskites) → Al:ZnO (Doped materials) → LiFePOā (Battery materials) → Si–graphite (Composite) → Rutile + Anatase TiOā (Multiphase)ā
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
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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, BaāVāOā and LaBā, the course focuses on applying the same principles to a wider range of scientifically important materials.
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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.
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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
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FWHM → Crystallite size & Microstrain
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Atomic positions → Site occupancy & cation distribution
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Crystal structure → Structural refinement & symmetry
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Peak shifts → Doping-induced structural changes
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Phase identification → Quantitative phase analysis
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Single-phase refinement → Multiphase refinement
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Individual phases → Crystalline composites
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Rietveld fit → Scientific interpretation & validation
Refinement Is Not Just About Getting a Better Fit
During the course, participants learn to ask:
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Why did the peak broaden?
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Did the lattice parameter change?
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Is the dopant incorporated into the structure?
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Which crystallographic site is occupied?
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How much of each phase is present?
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Is an unexplained peak evidence of a secondary phase?
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Does the refinement agree with the expected structure?
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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:
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Site occupancy refinement
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Quantitative phase analysis
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Crystallite-size refinement
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Microstrain refinement
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Doped-material refinement
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Multiphase refinement
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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:
ā Apply the Rietveld workflow to unfamiliar material systems
ā Refine crystallite size and microstrain
ā Investigate site occupancy
ā Perform structural refinement of perovskites
ā Analyse structural changes caused by doping
ā Perform quantitative phase analysis
ā Build and refine multiphase models
ā Analyse crystalline composite systems
ā Evaluate observed/calculated/difference profiles
ā 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:
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Peak broadening
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Instrumental vs sample broadening
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Crystallite size
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Microstrain
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Profile parameters
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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
CoFeāOā
From Atomic Positions to Site Occupancy
You will learn:
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Spinel structure
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Tetrahedral and octahedral sites
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Site occupancy
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Cation distribution
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Occupancy constraints
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Interpretation of refined occupancies
Guided Dataset
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CoFeāOā
Home Practice
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NiFeāOā | MnFeāOā | FeāOā
Scientific question:
How are cations distributed among crystallographic sites?
DAY 3 | PEROVSKITE MATERIALS
BaTiOā
From Crystal Structure to Structural Refinement
You will learn:
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Space group
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Crystal symmetry
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Atomic positions
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Structural distortion
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Atomic parameters
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Intensity-based structural interpretation
Guided Dataset
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BaTiOā
Home Practice
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SrTiOā | PbTiOā | KNbOā
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:
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Peak shifts
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dāāā
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Lattice parameters
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Unit-cell volume
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FWHM
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Crystallite size
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Microstrain
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Possible secondary phases
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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:
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Multiple phases
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Scale factors
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Phase fractions
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Quantitative phase analysis
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Overlapping reflections
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Phase-specific refinement
Guided Dataset
LiFePOā
Home Practice
FePOā | LiCoOā | LiMnāOā
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:
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Components vs phases
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Multiple structural models
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Peak overlap
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Phase-specific parameters
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Scale factors
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Preferred orientation where appropriate
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Limitations of XRD for poorly crystalline components
Guided Dataset
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Si–Graphite composite (final dataset subject to validation)
Home Practice
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LiFePOā/C | CoFeāOā/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:
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Phase identification
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Multiphase model construction
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Scale factors
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Phase fractions
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Lattice parameters
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Profile parameters
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Size/strain where appropriate
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Refinement validation
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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.







