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From Atoms to Materials: Predictive Theory and Simulations

Learn how materials look and work at atomic scales.
This course is archived
Estimated 10 weeks
4–6 hours per week
Instructor-paced
Instructor-led on a course schedule
Free
Optional upgrade available

About this course

Skip About this course

Explore this five-unit course and discover a unified framework for understanding the essential physics that govern materials at atomic scales. You’ll then be able to relate these processes to the macroscopic world.

The course starts with an introduction to quantum mechanics and its application to understand the electronic structure of atoms and the nature of the chemical bond. After a brief description of the electronic and atomic structures of molecules and crystals, the course discusses atomic motion in terms of normal modes and phonons, as well as using molecular dynamics simulations.

Finally, principles of statistical mechanics are introduced and used to relate the atomic world to macroscopic properties.

Throughout the course, students will use online simulations in nanoHUB to apply the concepts learned to interesting materials and properties; these simulations will involve density functional theory and molecular dynamics.

At a glance

  • Institution: PurdueX
  • Subject: Engineering
  • Level: Advanced
  • Prerequisites:
    Any student or professional with a background in engineering or physical science should be able to take this course. We will assume students know basic classical physics (e.g. Newton’s equations, and electrostatics) and college-level math (calculus and algebra).
  • Language: English
  • Video Transcript: English

What you'll learn

Skip What you'll learn
  • Principles of classical and quantum mechanics and their application to describe materials at atomic scales
  • Statistical mechanics to connect the atomistic and macroscopic worlds
  • How to use density functional theory and molecular dynamics to predict materials properties and processes
Unit 1: Quantum Mechanics and Electronic Structure
 
Unit 2: Electronic Structure and Bonding of Molecules and Crystals
 
Unit 3: Dynamics of Atoms: Classical Mechanics and MD Simulations
 
Unit 4: Connecting Atomic Processes to the Macroscopic World – Vibrations, Optical, and Dielectric Response, Thermo-mechanical Properties
 
Unit 5:  Advanced Topics and Case Studies. Density functional theory; reactive molecular dynamics, and more.

About the instructors

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