2022 Thayer Investiture

ENGG 199.5 - Introduction to Computational Materials Science and Engineering


Computational modeling in materials science is a powerful tool that allows discovery of new materials and exploration of materials theory. This course introduces the use of computational modeling to understand and predict materials behavior, properties and processes. The course will introduce a series of common materials modeling approaches from molecular dynamics to Monte-Carlo simulations and Density Functional Theory. All methods will be illustrated using use cases from various fields of materials science (e.g., Li-ion batteries, structural alloys, …). The students will learn to apply these methods hands-on on specific problems writing code and using open-source codes. A strong emphasis will be on the critical assessment of the limits of the models.


ENGS 24, ENGS 20, and working knowledge of ordinary PDE's. Students not meeting the prerequisites and non-engineering majors may seek permission.