Course Details
Subject {L-T-P / C} : MM6422 : Computational Modelling of Materials { 3-0-0 / 3}
Subject Nature : Theory
Coordinator : Prof. Natraj Yedla
Syllabus
Introduction to materials modeling and simulation: Modeling and simulation, What is meant by computational materials science and engineering, Scales in materials structure and behavior, How to develop models Simulation of finite systems: Sums of interacting pairs of objects, Perfect crystals, Cutoffs, Periodic boundary conditions, Implementation, long-ranged potentials, Interatomic potentials: The cohesive energy, Interatomic potentials, Pair potentials, Ionic materials, Metals, Covalent solids, Systems with mixed bonding, What we can simulate, Determining parameters in potentials, Molecular dynamics: Basics of molecular dynamics for atomic systems, An example calculation, Velocity rescaling, Molecular dynamics in other ensembles, Accelerated dynamics, Limitations of molecular dynamics, Molecular dynamics in materials research Molecular and macromolecular systems: Random-walk models of polymers, Atomistic simulations of macromolecules, Coarse-grained methods, Lattice models for polymers and biomolecules, Simulations of molecular and macromolecular materials
Course Objectives
- To provide an understanding on the basics of modeling and simulation of materials.
- To provide insights into the length scale of modeling of materials
- Emphasis on molecular dynamics simulations: boundary conditions ensembles, etc.
- Modeling of macromolecular systems
Course Outcomes
Design of metallic/non-metallic alloy systems, predicting the properties of materials, bridging the gap between the experimentalist and designers.
Essential Reading
- Yip, S., Handbook of materials modeling, Springer Science & Business Media. USA , 2007
- LeSar, R, Introduction to computational materials science: fundamentals to applications, Cambridge University Press. , 2013.
Supplementary Reading
- Lee, J. G, Computational materials science: an introduction., CRC press , 2016
- Ohno, K., Esfarjani, K., & Kawazoe, Y, Computational materials science: from ab initio to Monte Carlo methods., Springer , 2018