From Atoms to Materials: Predictive Theory and Simulations

开始时间: 04/22/2022 持续时间: 10 weeks

所在平台: EdxArchive 课程类别: 其他类别 大学或机构: PurdueX 授课老师： David Guzman Sam Reeve Alejandro Strachan

课程主页: https://www.edx.org/archive/atoms-materials-predictive-theory-purduex-mse550x

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课程详情

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.

课程大纲

• 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

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