Subject Code: ML3L009 Name: Introduction to simulation and modeling in materials L-T-P:3-0-0 Credit:3
Pre-Requisites: Numerical methods, Physical Metallurgy
Monte Carlo methods: Two state Potts model (Ising model): Hamiltonians, Dynamics and boundary conditions, Temperature and anisotropy. Q-state Potts model: self-ordering, Boundary energy and mobility, pinning system and stored energy. Applications: Grain growth, Recrystallization and Zener pinning
Reverse Monte Carlo analysis: Error in data and chi-square distribution, minimisation of chi-square, forward vs. reverse Monte Carlo analysis.
Genetic algorithms (GA):  Understanding Darwin’s theory, Gene, Chromosome, fitness function and survival of fittest, applications of GA in materials science and granular media
Overview of molecular dynamics and discrete element modelling
Introduction to advanced topics: Finite element methods. Phase field modelling, Integrated computational materials engineering (ICME) and materials genome initiative (MGI)
Text/Reference Books:
  1. K. Janssens, G. Frans, D. Rabbe, B. Nestler, E. Kozeschnik, M, Miodownik,  “Computational Materials Engineering: An introduction to microstructure evolution”, Academic Press, Burlington, 2007.
  2. J. M. Haile, "Molecular dynamics simulations: Elementary methods", John Wiley and Sons, Inc., New York.1992.