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Applied Rietveld Refinement of Functional Materials Using Fullprof

From Peak Identification to Quantitative Multiphase Refinement

Note, there is a technical difficulty to start RRD-Applied training from Today. Accordingly, The training will now commence from Monday 5th Oct. 2026 at 9 pm using the same zoom meeting link. 

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

New Systems: Nanoparticles (ZnO) → Spinels (CoFeâ‚‚Oâ‚„) → Perovskites (BaTiO₃) → Doped materials (Al:ZnO)) → Battery Materials (LiFePOâ‚„) → Composite (Si–graphite) → Multiphase (Rutile + Anatase TiOâ‚‚) 

• 7 Guided Examples • 21 Practiced Exercises​

Already familiar with basic Rietveld refinement?

Build on your RRD-Basic training and learn how to refine new structures, phases, compositions and real-world material systems.​​

​

New Properties: Structural refinement (Lattice parameters • Atomic positions • Symmetry), Microstructure (Crystallite size • Microstrain • Peak broadening), Site Chemistry (Site occupancy • Cation distribution • Doping effects), Phase Analysis (Phase identification • Quantitative phase analysis), Multiphase Refinement (Two-phase systems • Crystalline composites • Phase fractions)

Date: 1st October 2026 - 7th October 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)]

(All participants will also receive access to the RRD-Basic course recordings for practice.)

Course Introduction

  • This applied course is designed for participants who already have a basic understanding of powder XRD and Rietveld refinement. Building on the workflow practiced with LiF, Ba₃Vâ‚‚O₈ 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:

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

Registration Deadline:
9:00 PM IST, 31st September 2026 

Participants List: Updated 9 pm IST, 30 September 2026

S No
Order number
Participant First Name
Participant Last Name
Academic Status
Present University/ Industry enrolled/associated to
State, Country
1
30X5-NJ4L-0K2
Koneru
Swapna
Associate Professor
KONERU LAKSHMAIAH EDUCATION FOUNDATION
Andhra Pradesh, India
2
30X5-ZF6K-HND
Subhasish
Roy
Associate Professor
Visva-Bharati University
West Bengal , India
3
30X6-DH77-D17
Navaneetha
Nambigari
Associate Professor
Osmania University
Telangana, India
4
30Z3-VQLG-102
Shashi
Bala
Associate Professor
Lucknow University
Uttar Pradesh, India
5
30ZD-DPJ0-G31
Mohd Gulfam
ALAM
Associate Professor
Islamic University of Madinah
Saudi Arabia
6
30Z4-H7S1-Z4Q
Daruka
Prasad B
Associate Professor
BMS Institute of Technology and Management
Karnataka
7
30Z3-5BG0-51P
Dr. Anshu
Singh
Assistant Professor
Swami Vivekanand Subharti University
Uttar Pradesh, India
8
30XP-3ZCP-WJ3
Muhammed
Sayeed T
Assistant Professor
Kannur University
Kerala
9
30XR-5RHK-2B1
Sukanta
Chakrabartty
Assistant Professor
VIT Vellore
Tamil Nadu, India
10
30XT-TSXV-8Z0
Dr. Shankar D
Birajdar
Assistant Professor
Dayanand Science College, Latur
Maharashtra, India
11
30Z4-MDK5-VNN
Daphini
A
Research Scholar
AcSIR, CSIR -CECRI
Tamil Nadu, India
12
30XP-V5Q3-3BM
Amala Devi
S
Research Scholar
Amrita Vishwa Vidyapeetham Coimbatore
Tamil Nadu, India
13
30XP-RB6V-B3V
Subha
P
Research Scholar
Anna University
Tamil Nadu, India
14
30Z1-B5C7-MKZ
Shobika
P A
Research Scholar
Anna University
Tamil Nadu, India
15
30XV-NRMH-XXX
Nitika
Kaushik
Research Scholar
Babasaheb Bhimrao Ambedkar University
Lucknow
16
30Z9-8JDT-N28
Priyanka
Sharma
Research Scholar
Bhabha Atomic Research Centre
Mumbai, India
17
30Z9-J3GC-Q9Z
Kamini
Patel
Research Scholar
Bhabha Atomic Research Centre
Maharashtra, India
18
30ZC-F9JH-86W
Yukta
Dicholkar
Research Scholar
BITS Pilani K K Birla Goa Campus
Goa, India
19
30ZF-2CV3-9W1
Akanksha
Priya
Research Scholar
Central University of South Bihar, Gaya
Bihar
20
30XT-HCXV-KLQ
Aniket
Hota
CSIR CSMCRI
Bhavnagar, Gujarat
21
30XB-TQ17-C2C
Ashutosh
Kumar
Postdoctorate
CSJM university
Uttar Pradesh
22
30X5-N7JV-89F
Shivprasad
Jadhav
Research Scholar
D. Y. Patil Education Society, Kolhapur
Maharashtra
23
30XH-PLNB-Z6X
Manohar
P
Research Scholar
Dayananda Sagar University
Karnataka, India
24
30Z3-SDCL-159
ANKESH
CHAUHAN
Research Scholar
DBS GLOBAL UNIVERSITY, DEHRADUN
UTTARAKHAND, INDIA
25
30ZD-D7G0-RZ1
Mohit
Kumar
Research Scholar
Delhi Technological University
India
26
30XK-MVHH-F40
Subodh
Kumar
Research Scholar
Delhi University
India
27
30XH-6JS2-822
Kratika
Upadhyay
Research Scholar
Devi Ahilya Vishwavidyalaya (DAVV)
India
28
30XK-JWDD-62F
PRAJYOT
KERKAR
Research Scholar
Dnyanprassarak Mandal's College and Research Centre
GOA
29
30XW-4DSH-X02
VIJAYAMATHUBALAN
P
Research Scholar
Government Arts College, Nandanam
Tamil Nadu, India
30
30Z7-CX1T-MFR
Arindam
Mondal
Research Scholar
IISER BPR
Odisha, India
31
30XG-4HTV-QK8
Ar hana
Thomas
Research Scholar
Indian Institute of Space Science and Technology
Kerala
32
30XT-W321-QJ8
SANJEEV
KUMAR
Research Scholar
Indian Institute of Technology (IIT) - ISM DHANBAD
JHARKHAND
33
30Z3-D47F-JXP
Asha
Chaudhary
Research Scholar
Indian Institute of Technology (IIT) Roorkee
Uttar Pradesh, India
34
30Z9-P1QL-R9D
Ananya
Research Scholar
Indian Institute of Technology (IIT) Gandhinagar
Gujrat
35
30XM-HZGR-M49
TAPAN KUMAR
PANI
Research Scholar
Indian Institute of Technology (IIT) Hyderabad
Telangana
36
30X7-C5NC-93H
KAPILDEB
SAHOO
Research Scholar
Indian Institute of Technology (IIT) Kharagpur
West Bengal , India
37
30XV-2PL4-TM5
RAKKESHSANDEEP
B
Research Scholar
Indira Gandhi Centre for Atomic Research
Tamil Nadu, India
38
30Z9-7LRV-V9Z
RAJESHWARI
M
Research Scholar
Indra Gandhi Centre For Atomic Research
Tamil Nadu, India
39
30XF-W8M4-N7S
ARNAB
PAL
Research Scholar
JADAVPUR UNIVERSITY
West Bengal, India
40
30XG-R20D-VN7
Mounashree
H D
Postgraduate
JSS Science And Technology
Karnataka, India
41
30XF-ZRQB-RZG
Sinchana
K R
Research Scholar
JSS Science and Technology University
Karnataka, India
42
30Z0-04LL-0HQ
Shohanur Rahman
Sagor
Postgraduate
Khulna University of Engineering & Technology
Bangladesh
43
30XV-5W83-G0Z
NAVOJYOTI
SARKAR
Postgraduate
Khulna University of Engineering and Technology (KUET)
Bangladesh
44
30Z7-H67S-XP1
Abhishek
Bhaisare
Research Scholar
MANIT
Bhopal
45
30XC-5JVJ-XC9
Fatimah
Eesa
Postgraduate
MGU
Kerala, India
46
30XP-LCX2-X9C
Ashwani
Maurya
Research Scholar
Motilal Nehru National Institute of Technology
Uttar pradesh
47
30ZD-NS6B-QFM
Muhammed
Azeem V
Research Scholar
National Institute of Technology Calicut
Kerala, India
48
30X7-X3Z0-2GK
Rodali
Goswami
Research Scholar
NIT Arunachal Pradesh
Arunachal Pradesh, India
49
30Z5-QXSL-6Q8
Jeetendra
Mishra
Research Scholar
NIT RAIPUR
CHATTISGARH, INDIA
50
30ZC-XR52-6SP
Sandhya
K S
Research Scholar
PSG College of Arts and Science College
Tamil Nadu, India
51
30X7-4922-HXC
Prachibarsa
Panda
Research Scholar
Ravenshaw University
India
52
30XP-LTRX-TMD
Sugirtha
B
Research Scholar
SRM Institute of Science and Technology
Tamil Nadu, India
53
30Z4-G0PT-SS5
SONIYA
SELAS D
Research Scholar
SRMIST
Tamil Nadu, India
54
30XG-TS1F-LDJ
Chandrakala
S
Research Scholar
University of Mysore
Karnataka, India
55
30XP-PLNJ-J2T
Yamini
Lingala
Postdoctorate
VCIWU
Telangana
56
30Z8-C03Q-RL7
T Kedara
Shivasharma
Research Scholar
Visvesvaraya National Institute Of Technology Nagpur
Maharashtra
57
30XG-9GR5-ZMH
Tathagata
Sardar
Research Scholar
Visvesvaraya Technological University- Muddenahalli Campus
India
58
30XB-SP7D-T95
Manisha
Jain
Research Scholar
India
59
30Z4-3QR1-6GH
MRINAL
BHARAD
Research Scholar

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

CeOâ‚‚ nanoparticles | TiOâ‚‚ nanoparticles | SnOâ‚‚ nanoparticles

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

DAY 2 | SPINEL MATERIALS

CoFeâ‚‚Oâ‚„

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

  • CoFeâ‚‚Oâ‚„

Home Practice

  • NiFeâ‚‚Oâ‚„ | MnFeâ‚‚Oâ‚„ | Fe₃Oâ‚„

Scientific question:

How are cations distributed among crystallographic sites?

DAY 3 | PEROVSKITE MATERIALS

BaTiO₃

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

  • BaTiO₃

Home Practice

  • SrTiO₃ | PbTiO₃ | KNbO₃

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

  • dâ‚•â‚–â‚—

  • 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

LiFePOâ‚„

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

LiFePOâ‚„

Home Practice

FePOâ‚„ | LiCoOâ‚‚ | LiMnâ‚‚Oâ‚„

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

  • LiFePOâ‚„/C | CoFeâ‚‚Oâ‚„/VOâ‚‚ | TiOâ‚‚/Carbon

Scientific question:

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

DAY 7 | MULTIPHASE MATERIALS

Rutile + Anatase TiOâ‚‚

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 TiOâ‚‚

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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