Summary
This module provides an overview of modern tools for materials modeling and in silico discovery. We go through the basics of density functional theory, define interatomic potentials, and introduce the nuts and bolts of machine learning potentials. Atomistic simulations are presented using molecular dynamics and Monte Carlo methods. Finally, we will review the basics of Calphad and phase field modeling of microstructure evolution. The topics will be heavily interlayered with examples from the recent literature, with a focus on thin films and surface phenomena.
Topics
- Multiscale modeling, definition of application areas; modeling as an integral part of materials characterization toolbox.
- Density functional theory and its applications: phase stability, crystallography, defect engineering
- Interatomic potentials; molecular dynamics and Monte Carlo: extended defect, finite temperature, kinetics
- Thermodynamics; Calpha and phase-field modeling: phase diagrams and microstructure evolution
Instructor
David Holec
Group Leader, Computational Materials Science Group
Department of materials Science
Montanuniversität Leoben
