Course11310677660 lectures
Computational Thermodynamics and Kinetics of Materials
Prof. K. Guruvidyathri · University of Hyderabad
About
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
Prerequisites: Class 12 level of Mathematics, Physics and Chemistry
Lectures
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 diagram Information
- Essential physical metallurgy concepts Part 5 - Phase diagarms - Transformations
Week 2
- Essential physical metallurgy concepts Part 6 - Ternary phase diagrams: isothermal sections
- Essential physical metallurgy concepts Part 7 - Phase diagrams: Extended & emergent phases, vertical sections
- Essential physical metallurgy concepts Part 8 - Phase diagrams: Reactions, Liquidus projections
- Essential physical metallurgy concepts Part 9 - Phase fraction plots, Mechanisms and Kinetics of Transformations
- 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 2: Interaction Parameter, Entropy, Gibbs Energy & Chemical Potential
- Thermodynamics of Materials 3: Chemical potential | Activity | Solutions
Week 5
- Thermodynamics of Materials 4: G-x plots | Common tangent construction
- Thermodynamics of Materials 5: G-x diagrams | G description
- Thermodynamics of Materials 6: G-x curves | Driving force | T0 curve
- Thermodynamics of Materials 7: G-x curves exercises | Gibbs phase rule
- Computational Thermodynamics 1: Introduction, unary models and data
Week 6
- Computational Thermodynamics 2: Binary and higher order models, Minimization
- Hands-on Thermodynamic Calculations 1: Software, Modes, Single point calculations
- Hands-on Thermodynamic Calculations 2: Unary G vs T, Binary phase fraction plot
- Hands-on Thermodynamic Calculations 3: Binary, Ternary and Metastable Phase Diagrams
- Hands-on Thermodynamic Calculations 4: Ternary Vertical, Pseudo binary section, Console Mode
Week 7
- Hands-on Thermodynamic Calculations 5: Vertical sections
- Hands-on Thermodynamic Calculations 6: Quternary and higher order diagrams
- Hands-on Thermodynamic Calculations 7: Property diagrams
- Hands-on Thermodynamic Calculations 8: T0 curve
- Hands-on Thermodynamic Calculations 9: Scheil solidification
Week 8
- Thermodynamic assessment 1: Outline of the method, Input thermochemical data
- Thermodynamic assessment 2: Input thermochemical data
- Thermodynamic Assessment 3: Input phase equilibria data, non-isothermal methods
- Thermodynamic assessment 4: Input phase equilibria data, isothermal methods
- Thermodynamic assessment Part 5 - Input data collection, critical evaluation
Week 9
- Thermodynamic assessment 6: Models 1
- Thermodynamic assessment 7: Models 2
- Thermodynamic Assessment 8: Optimization guidelines
- Thermodynamic Assessment 9: Hands-on G Optimization
- Thermodynamic Assessment 10: Database compilation
Week 10
- Kinetics of Materials 1: Diffusion, Fick's laws
- Kinetics of Materials 2: Phase equilibria and diffusion, Mobility
- Computational Thermokinetics: Introduction and mobility assessment
- Hands-on kinetic simulation 1: Homogenization
- Hands-on kinetic simulation 2: Moving phase boundary problems
Week 11
- Hands on kinetic simulation 3: Diffusion couple, Non-isothermal diffusion
- Hands on kinetic simulations 4: Modified Scheil: Back diffusion, Solute trapping
- Essential concepts of overall kinetics - Nucleation, Growth
- Hands-on kinetic simulation: 5 - Overall kinetics, TTT
- Hand-on kinetic simulation: 6 - Precipitation aging
Week 12
Syllabus and materials
At NPTEL, as the course publishes them.
Credits and licence
- Institution
- University of Hyderabad
- Department
- Metallurgy and Material Science
- Teacher
- Prof. K. Guruvidyathri
- Level
- Undergraduate
- Language
- English
- Subjects
- Engineering
- Source
- NPTEL
- Licence
- CC BY-NC-SA, as NPTEL states it. Non-commercial use only. NPTEL's terms
- Attribution
- NPTEL states: "Distributed under Creative Commons Attribution-ShareAlike / CC BY - NC - SA", beside a BY-NC-SA badge. Coordinated by IIT Madras.
- Who can watch
- NPTEL gives no rating. Invisible Network shows it to Tweens profiles and older, judged from what the source says about it. How courses are placed
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