Multiscale Modeling and Simulation of Materials
ME 59700/ 3 Cr.
The purpose of this course is to present the theories and methods in multiscale modeling and simulation of materials and establish relations between material properties and material behavior on multiple scales. The course provides basic knowledge about the principles, concepts and methods in molecular dynamics and Density Functional Theories. The course further discusses the development of multiscale methodologies on coupling different methods on multiple scales.
Primary Track: Solid Mechanics & CAE, Materials
- Available Online: No
- Credit by Exam: No
- Laptop Required: No
Outcomes
- Discuss the hierarchy of physical models
- Perform molecular dynamics simulations and density functional theory calculations
- Select an appropriate modeling technique for a particular material or system
- Utilize multiscale modeling methods to solve engineering problems
- Simulate materials under various loading conditions
- Evaluate simulation results in a well-written report
Topics
- Introduction of hierarchy of physical models of materials
- Fundamentals of molecular dynamics
- Materials modeling and simulation using molecular dynamics
- Fundamentals of quantum mechanics and density functional theories (DFT)
- Modeling of advanced materials using DFT
- Atomistic-continuum coupling
- Lattices and crystal structures
- Modeling of nanostructure materials
- Study of interfaces
- Simulating material behavior under various loadings