Computational Thermodynamics and Kinetics of Materials

By Prof. K. Guruvidyathri | University of Hyderabad

Learners enrolled: 302 | Exam registration: 10

ABOUT THE COURSE:

The Computational Thermodynamics and Kinetics course presents the computational methods used to apply the principles of thermodynamics and kinetics to solve problems in materials science and engineering. The framework used is called Calphad, short for "Calculation of Phase Diagrams." This is a modeling and simulation method within the emerging and transformative discipline of Integrated Computational Materials Engineering (ICME), which has great potential to accelerate materials discovery, product design, and process optimization. This course covers essential concepts in thermodynamics and kinetics and their connection to physical metallurgy before moving on to their computational applications. Students will learn about software tools and databases, with hands-on training. More importantly, students will gain an appreciation for the grandeur of the thermodynamic and kinetic foundations of material behaviour and how this knowledge can be elegantly applied through computational methods to efficiently design new materials and optimize processes for a sustainable world.

INTENDED AUDIENCE: UG, PG and PhD students from academic institutions, scientists from research organizations and industry professionals

Prerequisite: Class 12 level of Mathematics, Physics and Chemistry

INDUSTRY SUPPORT:

Companies: GE, Seimens, Honeywell, Airbus, HAL, Tata Steels, SAIL, ArcellorMittal Nippon Steels, JSW Steels, Essar Steels, Jindal stainless, Sunflag steels, Hindalco, Vedanta, Midhani, Collins Aerospace, ABSTC, TRDDC, Garrett, Lincoln Electric, Sandvik, ESAB
Research organizations: In India, ISRO (VSSC, LPSC), DRDO (DMRL, NMRL, GTRE), DAE (BARC, IGCAR) and CSIR (NML, AMPRI, IIP, IIMT, NAL) research organizations
Industry: Metallurgy and Materials Processing, Aerospace, Automotive, Energy, Electronics and Semiconductors, Chemical and Petrochemical, Additive Manufacturing, Biomedical and Medical Devices, Renewable Energy, Mining and Minerals, Nanotechnology, Defense, Nuclear.

Summary

Course Status :	Upcoming
Course Type :	Elective
Language for course content :	English
Duration :	12 weeks
Category :	Metallurgy and Material science & Mining Engineering Minor in Metallurgy
Credit Points :	3
Level :	Undergraduate/Postgraduate
Start Date :	21 Jul 2025
End Date :	10 Oct 2025
Enrollment Ends :	28 Jul 2025
Exam Registration Ends :	15 Aug 2025
Exam Date :	25 Oct 2025 IST
NCrF Level	4.5 — 8.0

Note: This exam date is subject to change based on seat availability. You can check final exam date on your hall ticket.

Page Visits

Course layout

Week 1:

Essential physical metallurgy concepts Part 1 - Microstructure, Phase
Essential physical metallurgy concepts Part 2 - Types of phases, Chemical order, Phase Equilibria
Essential physical metallurgy concepts Part 3 - Phase diagrams - Unary, Isomorphous
Essential physical metallurgy concepts Part 4 - Phase diagrams – Information
Essential physical metallurgy concepts Part 5 - Phase diagrams - Transformations

Week 2:

Essential physical metallurgy concepts Part 6 - Phase diagrams – Ternary
Essential physical metallurgy concepts Part 7 - Phase diagrams - Extended and emergent phases, Vertical sections
Essential physical metallurgy concepts Part 8 - Phase Diagrams – Reactions
Essential physical metallurgy concepts Part 9 - Phase fraction plots, Diffusion couple
Experimental methods of phase diagram determination - Cooling curve method

Week 3:

Essential concepts of thermodynamics Part 1 - Scope, State, State properties
Essential concepts of thermodynamics Part 2 - Temperature, Heat capacity, Internal energy
Essential concepts of thermodynamics Part 3 - The first law, Reversible & Irreversible processes
Essential concepts of thermodynamics Part 4 - Isothermal & Adiabatic processes, Path quantities
Essential concepts of thermodynamics Part 5 - Engine, Entropy, Clausius inequality, The second law

Week 4:

Essential concepts of thermodynamics Part 6 - Statistical thermodynamics, Meaning of entropy
Essential concepts of thermodynamics Part 7 - Types of Entropy, Combined laws, Enthalpy and Gibbs energy
Thermodynamics of Materials Part 1 - Lattice stability, Enthalpy of mixing
Thermodynamics of Materials Part 2 - Interaction parameter, Entropy and Gibbs energy of mixing, Chemical potential
Thermodynamics of materials Part 3 - Chemical potential, Activity, Solutions

Week 5:

Thermodynamics of materials Part 4 - Gibbs energy vs composition diagrams
Thermodynamics of materials Part 5 - G-x diagrams and various phase equilibria
Thermodynamics of materials Part 6 - G-x curves, Driving force, T0 curve
Thermodynamics of materials Part 7 - G-x curves exercises, Gibbs phase rule
Computational Thermodynamics Part 1 - Introduction, Unary models and data

Week 6:

Computational Thermodynamics Part 2 - Binary and higher models and data, Minimization
Hands-on Thermodynamic Calculations Part 1 - Software, Modes, Single point calculations
Hands-on Thermodynamic Calculations Part 2 - Unary G vs T, Binary phase fraction plot
Hands-on Thermodynamic Calculations Part 3 - Binary, Ternary and Metastable Phase Diagrams
Hands-on Thermodynamic Calculations Part 4 - Ternary Vertical, Pseudo binary section, Console Mode

Week 7:

Hands-on Thermodynamic Calculations Part 5 - Quaternary, Vertical sections
Hands-on Thermodynamic Calculations Part 6 - Property diagram G vs x
Hands-on Thermodynamic Calculations Part 7 - Property diagram - Other properties
Hands-on Thermodynamic Calculations Part 8 - T0 curve
Hands-on Thermodynamic Calculations Part 9 - Schiel solidification

Week 8:

Thermodynamic assessment Part 1 - Outline of the method, Input thermochemical data
Thermodynamic assessment Part 2 - Input thermochemical data
Thermodynamic assessment Part 3 - Input phase equilibria data, non-isothermal methods
Thermodynamic assessment Part 4 - Input phase equilibria data, isothermal methods
Thermodynamic assessment Part 5 - Input data collection, critical evaluation

Week 9:

Thermodynamic assessment Part 6 - Models 1
Thermodynamic assessment Part 7 - Models 2
Thermodynamic assessment Part 8 - Optimization guidelines
Thermodynamic assessment Part 9 - Hands-on demonstration
Thermodynamic databases - Compilation, Compatibility issues

Week 10:

Kinetics of materials - Part 1
Kinetics of materials - Part 2
Mobility assessment
Hands-on kinetic simulation - Part 1 – Homogenization
Hands-on kinetic simulation - Part 2 - Moving phase boundary problems

Week 11:

Hands-on kinetic simulation - Part 3 - Precipitation module
Assistance of Calphad in characterization - Case studies
Insights from Calphad on phase evolution - Case studies - Part 1
Insights from Calphad on phase evolution - Case studies - Part 2
High throughput compositional design

Week 12:

Hands on Calculations
Size effects in Calphad, Nano Calphad
Summary of Calphad method and challenges
History and future of Calphad
Guidance for further learning

Books and references

Text books:

Phase Transformations in Metal and Alloys, D.A. Porter, K.E. Easterling and M.A. Sherif, 2021.
Thermodynamics of solids, R.A. Swalin. 1973
Phase Equilibria, Phase Diagrams and Phase Transformations: Their thermodynamic basis, M. Hillert, 2008
CALPHAD (calculation of phase diagrams): a comprehensive guide, N. Saunders and A. P. Miodownik, Elsevier, 1998.
Computational Thermodynamics: The Calphad Method, H. Lukas, S. G. Fries and B. Sundman, Cambridge university press, 2007.
Computerized Thermodynamics for Materials Scientists and Engineers, M. Hillert and M. Selleby, 2018

Further reading:

Z. K. Liu, Computational thermodynamics and its applications, Acta Materialia, 200 (2020) 745–792
Computational thermodynamics of materials, Z.K. Liu and Y. Wang. 2016.
K.C. Hari Kumar and P. Wollants, Some guidelines for thermodynamic optimisation of phase diagrams, Journal of alloys and compounds 320 (2001): 189–198.
J.-C. Zhao, ed. Methods for phase diagram determination, Elsevier, 2011.

Instructor bio

Prof. K. Guruvidyathri

University of Hyderabad

Dr Guruvidyathri is a faculty member at School of Engineering Sciences and Technology, University of Hyderabad, since 2020. His research expertise is in computational materials engineering focusing on computational thermodynamics and kinetics for materials design and process optimization. He has done sponsored research projects, authored more than 25 research articles and a book chapter in this domain. He regularly gives training on computational thermodynamic and kinetic software tools for various organizations including IITs, NITs, research organizations and industries in India and outside India. He has been teaching the courses, computational thermodynamics, materials modelling, thermodynamics and phase equilibria, kinetics and phase transformations, and advanced engineering mathematics. He teaches computational thermodynamics and kinetics for materials design course to University of Johannesburg as well.

He has completed his B.E. in Metallurgical Engineering from Anna University, M.Tech in Metallurgical and Materials Engineering from IIT Madras and obtained dual PhD degrees, one from IIT Madras in Metallurgical and Materials Engineering and one from NTHU Taiwan in Materials Science and Engineering. He has four years of industry experience in automotive and steel industries as well.

Course certificate

The course is free to enroll and learn from. But if you want a certificate, you have to register and write the proctored exam conducted by us in person at any of the designated exam centres.

The exam is optional for a fee of Rs 1000/- (Rupees one thousand only).

Date and Time of Exams: October 25, 2025 Morning session 9am to 12 noon; Afternoon Session 2pm to 5pm.

Registration url: Announcements will be made when the registration form is open for registrations.

The online registration form has to be filled and the certification exam fee needs to be paid. More details will be made available when the exam registration form is published. If there are any changes, it will be mentioned then.

Please check the form for more details on the cities where the exams will be held, the conditions you agree to when you fill the form etc.

CRITERIA TO GET A CERTIFICATE

Average assignment score = 25% of average of best 8 assignments out of the total 12 assignments given in the course.
Exam score = 75% of the proctored certification exam score out of 100

Final score = Average assignment score + Exam score

Please note that assignments encompass all types (including quizzes, programming tasks, and essay submissions) available in the specific week.

YOU WILL BE ELIGIBLE FOR A CERTIFICATE ONLY IF AVERAGE ASSIGNMENT SCORE >=10/25 AND EXAM SCORE >= 30/75. If one of the 2 criteria is not met, you will not get the certificate even if the Final score >= 40/100.

Certificate will have your name, photograph and the score in the final exam with the breakup.It will have the logos of NPTEL and IIT Madras .It will be e-verifiable at nptel.ac.in/noc.

Only the e-certificate will be made available. Hard copies will not be dispatched.

Once again, thanks for your interest in our online courses and certification. Happy learning.

- NPTEL team