© 2018

Computational Materials System Design

  • Dongwon Shin
  • James Saal
  • Provides a comprehensive guide for utilizing computational tools for materials design and processing

  • Covers the fundamentals of thermodynamics and kinetics

  • Explains how thermodynamics and kinetics can be integrated and can supplement each other


Table of contents

  1. Front Matter
    Pages i-viii
  2. Cassie Marker, Austin Ross, Zi-Kui Liu
    Pages 27-45
  3. Stephen DeWitt, Katsuyo Thornton
    Pages 67-87
  4. Zhuoying Zhu, Zhi Deng, Iek-Heng Chu, Balachandran Radhakrishnan, Shyue Ping Ong
    Pages 147-168
  5. Joanne Hill, Arun Mannodi-Kanakkithodi, Ramamurthy Ramprasad, Bryce Meredig
    Pages 193-225
  6. Joanne Hill, Arun Mannodi-Kanakkithodi, Ramamurthy Ramprasad, Bryce Meredig
    Pages E1-E4
  7. Back Matter
    Pages 227-233

About this book


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.


CALPHAD Computational Thermodynamics Density Functional Theory (DFT) Diffusion Kinetics First-principles Calculations Integrative Computational Materials Design

Editors and affiliations

  • Dongwon Shin
    • 1
  • James Saal
    • 2
  1. 1.Oak Ridge National LaboratoryOak RidgeUSA
  2. 2.QuesTek Innovations, LLCEvanstonUSA

About the editors

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.

Bibliographic information

Industry Sectors
Chemical Manufacturing
Consumer Packaged Goods
Materials & Steel
Energy, Utilities & Environment
Oil, Gas & Geosciences