Structures

Slides¶

Lecture Videos¶

This lecture has been recorded using Zoom. You need to use your NUS email to login. Please access the Zoom recording use the links below:

• Part I & II (Passcode: Yu=x3h51) Both part I and II are in this link. You can navigate between two parts using the forward/backward button at the bottom of the video.

Content¶

This chapter covers structures in materials science, from crystalline materials to molecules, defects, and interfaces. We will discuss the importance of atomic structure in materials science, explore different types of atomic structures, and use pymatgen and ASE to manipulate and visualize structures.

Learning Objectives¶

By the end of this chapter, you should be able to:

• Understand basics of crystal structures and lattice systems

• Apply symmetry, group theory, point groups, and space groups in materials science

• Distinguish between primitive cells, conventional cells, and Brillouin zones

• Navigate reciprocal space and identify paths within it

• Know common crystal structure prototypes

• Analyze and interpret site properties within a material’s structure

• Understand and utilize SMILES notation and graph representations to describe molecules

• Apply appropriate structure descriptors for characterizing non-crystalline (amorphous) materials

• Explain fundamental concepts of defects and interfaces in materials and their influence on material properties

• Visualize atomic structures using Python and VESTA