MESOSCALE MODELING OF MATERIALS

MS&E 752

Phase transformations, nucleation theory and the role of structural imperfections, alloy phase equilibria, interface reactions and growth kinetics, continuous transformations. Knowledge of diffusion and reactions [such asM S & E 352] required.

MS&E 760

Hands-on experience in modern tools of atomic and molecular modeling, including density functional theory, interatomic potentials, and molecular dynamics. Select additional/advanced techniques like high-throughput calculations, (Kinetic) Monte Carlo, accelerated molecular dynamics, and machine learning.

MS&E 460

An introduction to the theoretical and computational tools for computational materials, with hands on homework and laboratories. Topics may include atomistic simulation (e.g., molecular dynamics), mesoscale simulation (e.g,. Phase field method), macroscale simulation (e.g., finite element method), thermodynamic and kinetic modeling (CALPHAD method), informatics (e.g., machine learning), and special topics (e.g., solar cell design, electronic device simulation, etc.)

MS&E 331

Basic principles of fluid flow, heat transfer and diffusion are introduced. Examples relevant to design and processing of materials including metals, semiconductors, glasses, polymers, and ceramics are given.

MS&E 560

Introduction to basic concepts of atomistic modeling in materials, including classical and quantum mechanical energy methods, energy optimization, molecular statistics, molecular dynamics, and Monte Carlo. Relevant aspects of thermodynamics, statistical mechanics, quantum mechanics, and computer programming will also be presented.