PurdueX: From Atoms to Materials: Predictive Theory and Simulations

PurdueX: From Atoms to Materials: Predictive Theory and Simulations

by Purdue University

Advanced Materials Science Course

Offered by PurdueX

Course Description

Welcome to an exciting and comprehensive journey into the world of materials science at the atomic level! This advanced course presents a unified framework for understanding the fundamental physics that govern materials at atomic scales and how these processes relate to the macroscopic world. Over five units, you'll delve deep into quantum mechanics, electronic structures, atomic motion, and statistical mechanics, all while using cutting-edge online simulations to apply your knowledge to real-world materials and properties.

What You Will Learn

  • Principles of classical and quantum mechanics and their application to materials at atomic scales
  • Statistical mechanics techniques to bridge the gap between atomic-level phenomena and macroscopic properties
  • Practical skills in using density functional theory and molecular dynamics simulations to predict materials properties and processes
  • A comprehensive understanding of electronic structures in atoms, molecules, and crystals
  • The ability to analyze atomic motion using concepts like normal modes and phonons
  • How to relate atomic-level processes to observable macroscopic properties

Prerequisites

  • A background in engineering or physical science
  • Basic knowledge of classical physics (e.g., Newton's equations and electrostatics)
  • College-level math proficiency, including calculus and algebra

Course Content

  • Introduction to quantum mechanics and its applications
  • Electronic structure of atoms and the nature of chemical bonds
  • Electronic and atomic structures of molecules and crystals
  • Atomic motion analysis using normal modes and phonons
  • Molecular dynamics simulations
  • Principles of statistical mechanics
  • Connecting atomic processes to macroscopic properties
  • Density functional theory and its applications
  • Advanced topics and case studies in materials science

Who This Course Is For

This course is ideal for advanced students and professionals in engineering, physical sciences, or related fields who want to deepen their understanding of materials science at the atomic level. It's particularly suitable for those interested in nanotechnology, materials engineering, or computational physics who wish to gain practical skills in modern simulation techniques.

Real-World Applications

  • Developing new materials with specific properties for various industries
  • Improving existing materials for enhanced performance
  • Conducting research in nanotechnology and nanomaterials
  • Solving complex problems in materials science using computational methods
  • Contributing to advancements in electronics, energy storage, and biomedical materials
  • Enhancing product design and manufacturing processes in various engineering fields

Syllabus

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.

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