AU3010 Integrated Computational Materials Engineering Syllabus:

AU3010 Integrated Computational Materials Engineering Syllabus – Anna University Regulation 2021

COURSE OBJECTIVES:

The objective of this course is to make the students understand the role of computational techniques in solving problems in materials engineering and to impart them with the knowledge of various kind of multiscale modelling techniques used in materials engineering

UNIT I BASICS OF COMPUTATIONAL MATERIALS SCIENCE

Atomistic theory of matter, Statistical mechanics of materials (equilibrium and non-equilibrium systems and ensembles, Stochastic processes and stochastic modeling), Coarse graining methods, Continuum models of materials and microstructures

UNIT II MULTISCALE SIMULATION METHODS

Molecular Dynamics, equilibrium and kinetic Monte Carlo simulation, mesoscopic methods such as Dislocation Dynamics and the Phase Field method, and continuum-level modeling of materials behavior in Finite Element simulations

UNIT III NUMERICAL METHODS FOR ATOMISTIC MODELING I

General theory of atomistic simulations, Advanced methods for the generation of atomistic samples, MD integration algorithms for different thermodynamic ensembles (NVE,NVT,NPT), Energy minimization algorithms and structure optimization, Introduction to Density Functional Theory, Determination of defect properties, Atomic interaction potentials, including EAM, BOP and Tight-Binding Methods, Advanced analysis and visualization methods for atomistic samples

UNIT IV NUMERICAL METHODS FOR ATOMISTIC MODELING II

Monte Carlo and kinetic Monte Carlo methods, Modeling thermally activated events: transition state theory, nudged elastic band calculations, hyperdynamics Generalized Continuum Models of Microstructure: Cosserat continua, Micromorphic continua, Nonlocal and gradient-dependent models, Stochastic models of heterogeneous microstructure

UNIT V DISLOCATION THEORY AND SIMULATION

Foundations of dislocation theory (stress and strain fields, dislocation energetics and interactions), Dislocation-based modeling of plastic deformation processes, Discrete and continuous simulation approaches

TOTAL: 45 PERIODS
COURSE OUTCOMES:

At the end of the course, the student will be able to
1. Upon successful completion of the course, the students will be able to
2. Identify the simulation techniques for solving a particular problem in material science
3. Perform basic atomistic and microstructure level simulations
4. Apply finite element method for solving stress-strain, heat and mass transfer problems in material science
5. Study and model the role of dislocations and other material defects

TEXT BOOKS:

1. Lee, J., Computational Materials Science: An Introduction, 2nd Edition, CRC Press 2016.
2. Sholl, D. S., and Steckel, J. A., Density Functional Theory: A Practical Introduction, 1st Edition, Wiley, 2009.
3. Dove, M.T., Introduction to Lattice Dynamics, 1st Edition, Cambridge University Press, 1993.

REFERENCES:

1. Introduction to Computational Materials Science: Fundamentals to Applications, Richard LeSar, Cambridge University Press
2. Computational Materials Science: An Introduction, June Gunn Lee, CRC press
3. Computational Materials Science: From Ab Initio to Monte Carlo Methods, Kaoru Ohno, Keivan Esfarjani, and Yoshiyuki Kawazoe, Springer
4. Density Functional Theory: A Practical Introduction by David Sholl and Janice A. Steckel, Wiley
5. Computational Materials Engineering: Achieving High Accuracy and Efficiency in Metals Processing Simulations by Maciej Pietrzyk, Lukasz Madej, Lukasz Rauch, Danuta Szeliga, Butterworth-Heinemann Publisher.