JAWAHARLAL NEHRU TECHNOLOGICAL UNIVERSITY HYDERABAD

Overview

Course objectives: This course introduces computational methods in the domain of metallurgical and materials engineering.

Course Outcomes

At the end of the course the student should be able to

• Analyse a metallurgical problem to create a well posed numerical problem
• Identify initial and boundary conditions of a problem relevant to materials domain
• Propose a solution procedure for a numerical problem in the domain of materials engineering
• Demonstrate ability to quantify a materials engineering problem through numerical analysis

UNIT - I

Introduction, Tools of the trade: a short tutorial introduction: The C programming language, GNU plot – the plotting freeware, GNU Octave for computations and plotting, Introduction to FEM, FDM, FVM and Computer packages: MATLAB, Sci Lab. Plotting, Fitting, Interpolation, Numerical integration, Numerical differentiation.

UNIT - II

Structure and Thermodynamics; Basics of Mathematical Modelling-Deterministic and stochastic / probabilistic models. Structure and defects. Computing free energy of common metallurgical systems from enthalpy and entropy or heat capacity and determination of temperature of reduction of metal oxides. Regular solution model

UNIT - III

Phase Transformations; Mathematical formulation of Solid state processes of Heat treatment & Microstructure evolution, Diffusion and precipitate growth kinetics. Transport phenomena based Modelling: model formulation based on heat, mass and momentum transfer, governing equations and boundary conditions. Spinodal decomposition, Classical Molecular Dynamics Modelling and simulations and its applications in materials, Monte Carlo simulations: phase separation and ordering.

UNIT - IV

Phase-Field and Heat-Mass Transfer; Mathematical formulation of Liquid state Metallurgical Processes of Iron Making, Primary Steel Making and Secondary Steel Making using Momentum, Mass and Energy Balance. Principles of Computational Fluid flow and setting up the governing equation with boundary conditions. Formulation of Laminar and Turbulent flows. Case Studies of Tapping of Liquid steel, melting behaviour of additions, IGP. Computation of % CO/CO2 at different heights with a given function of temperature profile along the height of BF and Simulations of Blast furnace reduction reactions at various heights. Mathematical Modeling of Solidification of Steel in Sand Moulds, Ingot Moulds & Concast.

UNIT - V

New approach; Optimization and control. Elements of modern artificial intelligence (AI) related techniques. Introduction to Genetic Algorithm and Artificial Neural Nets. Dis-critized Methods of Taylor’s series expansion, polynomial Interpolation and least square approximation for numerical computation of Nonlinear algebraic equations, ODE & PDE. Statistical methods for validating models.

TEXT BOOKS:

• 1. Introduction to Computational Materials Science – Richard LeSar, Cambridge University Press (2013).
• 2. Applied numerical methods for engineering using matlab and C – R.J. Schilling and S.L. Harris, Cengage Learning (2007)

REFERENCE BOOKS:

• 1. Modeling in materials processing – J.A. Dantzig and C.L. Tucker III, Cambridge University Press (2001)
• 2. H. K. Versteeg, W. Malalsekera, “An Introduction to Computational Fluid Dynamics”, Longman Scientific and Technical, 1st Edition 1995.
• 3. S.C. Chapra, R.P. Canale, “Numerical Methods for Engineers”, McGraw Hill India Pvt. Ltd.,5th Edition, 2002
• 4. Santosh K. Gupta: Numerical Methods for Engineers, New Age International (P) Limited, New Delhi, 1998 RELATED LINKS:
• http://www.gnu.org/software/octave/
• http://gcc.gnu.org/codingconventions.html