Computational Thermodynamics and Kinetics of Materials

NPTEL via Swayam

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Details

Go to class

Provider

Swayam
Pricing

Free Online Course
Languages

English
Certificate

Paid Certificate Available
Effort

12 weeks
Sessions

Self-Paced
Level

Intermediate

Found in

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 thermo-kinetic foundations 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 professionalsINDUSTRY 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, ESABResearch organizations: In India, ISRO (VSSC, LPSC), DRDO (DMRL, NMRL, GTRE), DAE (BARC, IGCAR) and CSIR (NML, AMPRI, IIP, IIMT, NAL) research organizationsIndustry: 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.

Syllabus

Week 1:

Essential physical metallurgy concepts-1: Significance of microstructure and its prediction, basic terms
Essential physical metallurgy concepts-2: Phase diagrams: unary; binary: homogeneity range, solvus line, transformations

Week 2:

Essential physical metallurgy concepts-3: Ternary and higher order diagrams: sections, projections, phase fraction plots
Experimental methods of phase diagram determination 1: Non-isothermal Techniques (input for assessment)- Part 1

Week 3:

Essential concepts of thermodynamics 1: Basic terms, first law of thermodynamics, internal energy, natural variables
Essential concepts of thermodynamics 2: Second law of thermodynamics, entropy and its statistical interpretation, various entropy contributions, heat capacity
Essential concepts of thermodynamics 3: Combined laws of thermodynamics; derived quantities; advantages of Gibbs energy

Week 4:

Thermodynamics of materials 1: Solutions, chemical potential, activity, partial quantities; Gibbs phase rule;
Thermodynamics of materials 2: Thermodynamic underpinning of phase diagrams: lattice stability, Gibbs energy vs composition plots

Week 5:

Thermodynamics of materials 3: Driving force, reaction progress and entropy generation
Thermodynamics of materials 4: T0; Scheil equation
Computational thermodynamics 1: Introduction to Calphad; Gibbs energy description: Gibbs energy contributions; model parameters: constrained minimization;

Week 6:

Computational thermodynamics 2: Geometrical extrapolation, higher order terms and their descending significance; Categories of activities in Calphad
Thermodynamic assessment 1: Input data for assessment: thermochemical data

Week 7:

Experimental methods of phase diagram determination 2: Non-isothermal Techniques (input for assessment)- Part 2
Experimental methods of phase diagram determination 3: isothermal Techniques (input for assessment)
Thermodynamic assessment 2: Models; Gibbs energy optimization: guidelines – part 1
Thermodynamic assessment 3: Models; Gibbs energy optimization: guidelines – part 2

Week 8:

Thermodynamic databases: Structure of a database file; compilation of database; database sources.
Hands-on thermodynamic calculations 1: Software tools, modes, modules, databases
Hands-on thermodynamic calculations 1: Phase diagrams – Part 1
Hands-on thermodynamic calculations 1: Phase diagrams – Part 2
Hands-on thermodynamic calculations 1: Phase diagrams – Part 3

Week 9:

Hands-on thermodynamic calculations 2: Metastable phase diagrams Hands-on thermodynamic calculations 3: Property diagrams; extraction of property data;
Hands-on thermodynamic calculations 4: T0; Scheil calculatio

Week 10:

Kinetics of Materials: Scope of kinetics against thermodynamics, diffusion-controlled transformations, diffusivity, mobility
Mobility assessment 1: Input data, models, databases
Hands-on kinetic simulations 1: Homogenization
Hands-on kinetic simulations 2: Moving phase boundary

Week 11:

Hands-on kinetic simulations 3: Precipitation and more
Assistance of Calphad in characterization: Case studies
Insights from Calphad on phase evolution: Case studies
High throughput compositional design: Case studies

Week 12:

Nano-Calphad: Size effects on phase diagrams
Summary of Calphad method and Challenges in Calphad
History and future of Calphad: Latest developments, Integration with multi-physics modelling, ICME
Guidance for further learning and applications