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Materials Computation & Data Science (MCDC) Group



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ME 5434: Computational Materials Science


Course Description: Developing concepts of density functional theory starting from wave-particle duality, de Broglie equation, Schrdinger equation, Born approximation, Dirac methods, Hohenberg-Kohn theorems, Kohn-Sham equations, exchange correlation functionals, and pseudopotentials. Concepts of Brillouin zone, k-points, energy cutoffs are also covered. Introduction to VASP and QE codes. The course also focuses on molecular dynamic simulations, and other higher length scale modeling, such as kinetic Monte Carlo. The course has a practical component, with examples and in-class projects of the different applications and research problems.

Text: Materials Modeling using Density Functional Theory by Feliciano Giustiano
Introduction to Computational Materials Science: Fundamentals and Applications: Richard Lesar


ME 3450: Properties of Materials 


Covering Introduction to Materials Science.

Text: Materials Science and Engineering: An Introduction by William Callistar


ME 4150: Mechanical Behavior of Materials 


Commonly encountered phenomenological and mechanistic behaviors that lead to mechanical failure are examined. Understanding the origin of mechanical failure of components allows for robust design of mechanical systems. Metallic, polymeric, and ceramic materials are covered.


ME 4474/5475: Thermodynamics and Kinetics of Materials 


Introduction to the foundations of thermodynamics and kinetics of materials, including Gibbs free energy, ideal solutions, alloy ordering, phase diagrams, atomistic mechanisms of diffusion, interfaces and microstructure, grain growth, solidification, and diffusional and diffusionless transformation in solids.


ME 5435: Failure of Engineering Materials 


Introduction to failure of common engineering materials. Considers both experimental and analytical techniques for failure analysis and prevention. Topics include overload, fracture mechanics, fatigue, environmentally assisted fatigue, and creep.

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