Computational Materials Science II

Parts 3 and 4 of the course text: Computational Materials Science: Fundamentals to Applications by R. LeSar (ISBN978-0-521-84587-8)

• 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

• Kinetic Monte Carlo

• The kinetic Monte Carlo method

• Time in the kinetic Monte Carlo method

• Kinetic Monte Carlo calculations

• Monte Carlo methods at the mesoscale

• Modeling Grain Growth

• The Monte Carlo Potts model

• The N-fold way

• Applications of the Potts model in materials science and engineering

• Cellular automata

• Cellular automata in two dimensions

• Lattice-gas methods

• Cellular automata in materials research

• Relation to Monte Carlo

• Phase-field methods

• Conserved and non-conserved order parameters

• Governing equations

• A one-dimensional phase-field calculation

• Free energy of an interface

• Local free-energy functions

• Applications in materials science and engineering

• Mesoscale dynamics

• Damped dynamics

• Langevin dynamics

• Simulation entities at the mesoscale

• Dynamic models of grain growth

• Discrete dislocation dynamics simulations

• Materials selection and design

• Integrated computational materials engineering

• Concurrent materials design

• Materials informatics