This book provides state-of-the-art computational approaches for accelerating materials discovery, synthesis, and processing using thermodynamics and kinetics. The authors deliver an overview of current practical computational tools for materials design in the field. They describe ways to integrate thermodynamics and kinetics and how the two can supplement each other.
Dr. Dongwon Shin is a Research and Development staff member at Oak Ridge National Laboratory.
Dr. James Saal is the Manager of Technology at QuesTek Innovation, LLC.
Chapter 1. Computational Materials Design, Chapter 2.Hierarchical Materials System Design, Chapter 3. Computational thermodynamics.- Chapter 4.High-Temperature Thermochemistry.- Chapter 5.HHigh-Throughput First-Principles Thermodynamics.- Chapter 6.Phase-Field Simulations.- Chapter 7.Diffusion Kinetics in Multicomponent System.- Chapter 8.Mechanical modeling.- Chapter 9.Solidifcation modeling for casting.- Chapter 10.Ab inito Molecular Dynamics.- chapter 11.Materials Database and Informatics.- Chapter 12. Functional Materials.