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Computational Materials System Design

  • Book
  • © 2018

Overview

Editors:
  1. Dongwon Shin

    1. Oak Ridge National Laboratory, Oak Ridge, USA

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    You can also search for this editor in PubMed   Google Scholar

  2. James Saal

    1. QuesTek Innovations, LLC, Evanston, USA

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    You can also search for this editor in PubMed   Google Scholar

  • 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

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Table of contents (10 chapters)

  1. Front Matter

    Pages i-viii
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  2. Microstructure-Sensitive Computational Structure-Property Relations in Materials Design

    • David L. McDowell
    Pages 1-25

  3. Design of Materials Processing Using Computational Thermodynamics

    • Cassie Marker, Austin Ross, Zi-Kui Liu
    Pages 27-45

  4. Applications of Thermodynamic Database to the Kinetic Steelmaking Process Simulations

    • Marie-Aline Van Ende, In-Ho Jung
    Pages 47-66

  5. Phase Field Modeling of Microstructural Evolution

    • Stephen DeWitt, Katsuyo Thornton
    Pages 67-87

  6. 1D Solidification Model for the Prediction of Microstructural Evolution in Light Alloys

    • Manas Paliwal, In-Ho Jung
    Pages 89-103

  7. Multiscale Crystalline Plasticity for Materials Design

    • David L. McDowell
    Pages 105-146

  8. Ab Initio Molecular Dynamics Studies of Fast Ion Conductors

    • Zhuoying Zhu, Zhi Deng, Iek-Heng Chu, Balachandran Radhakrishnan, Shyue Ping Ong
    Pages 147-168

  9. High-Throughput Computing for Accelerated Materials Discovery

    • Wei Chen
    Pages 169-191

  10. Materials Data Infrastructure and Materials Informatics

    • Joanne Hill, Arun Mannodi-Kanakkithodi, Ramamurthy Ramprasad, Bryce Meredig
    Pages 193-225

  11. Erratum to: Materials Data Infrastructure and Materials Informatics

    • Joanne Hill, Arun Mannodi-Kanakkithodi, Ramamurthy Ramprasad, Bryce Meredig
    Pages E1-E4

  12. Back Matter

    Pages 227-233
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Keywords

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.

Editors and Affiliations

  • Oak Ridge National Laboratory, Oak Ridge, USA

    Dongwon Shin

  • QuesTek Innovations, LLC, Evanston, USA

    James Saal

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.

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