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.

To develop an understanding on the concepts of computational material science.

To learn the different computational methods for different length scales.

To learn how to analysze the data from the simulations.

To solve problems using software packages.

1. To understand the necessity for modelling and different length scales
2. To estimate the forces and trajectory parameters from potential functions
3. To utilize the knowledge of interatomic potential functions for predicting the properties
4. To develop material models: bulk and nanoscale
5. To predict the static and dynamics properties of metals and alloy systems
6. To develop materials with good physical and mechanical properties

Lee, J. G,, Computational materials science: an introduction,, CRC press, 2016

Yip, S., Handbook of materials modelling,, Springer Science & Business Media. USA, 2007

Ohno, K., Esfarjani, K., & Kawazoe, Y,, Computational materials science: from ab initio to Monte Carlo methods.,, Springer, 2018

LeSar, R,, ntroduction to computational materials science: fundamentals to applications,, Cambridge University Press., 2013