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1 - Introduction

Published online by Cambridge University Press:  29 June 2023

Yong Du ,
Rainer Schmid-Fetzer ,
Jincheng Wang ,
Shuhong Liu ,
Jianchuan Wang  and
Zhanpeng Jin
Yong Du
Affiliation:
Central South University, China
Rainer Schmid-Fetzer
Affiliation:
Clausthal University of Technology, Germany
Jincheng Wang
Affiliation:
Northwestern Polytechnical University, China
Shuhong Liu
Affiliation:
Central South University, China
Jianchuan Wang
Affiliation:
Central South University, China
Zhanpeng Jin
Affiliation:
Central South University, China
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Summary

The advance of human civilization with materials development from the Stone Age to the Information Age is the starting point of Chapter 1, highlighting significant roles of computational design of materials. Important terms (model, simulation, database, and materials design) used in computational materials science are defined. The past and present development of computational design of materials is then introduced. A few milestones for alloy design, such as the Hume–Rothery rule, the Phase Computation (PHACOMP) method, and the calculation of phase diagrams (CALPHAD) approach, are highlighted. The past two-decade focus on three aspects in computational design of materials (multiscale/multilevel modeling methodologies, simulation software, and scientific database) in the core of the Materials Genome Initiative is emphasized. A general framework of materials design is demonstrated with two flowcharts: through-process simulation of Al alloys during heat treatment, and the three stages for the development of engineering materials. The two-part structure of the book – fundamentals and case studies – is explained.

Keywords

CALPHAD approachthermodynamic databasethermophysical databasematerials designmulticomponent systemmultiphase systemmultiscale modeling methodologiesMaterials Genome Initiative
Type
Chapter
Information
Computational Design of Engineering Materials
Fundamentals and Case Studies
 , pp. 1 - 11
Publisher: Cambridge University Press
Print publication year: 2023

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References

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  • Introduction
  • Yong Du, Central South University, China, Rainer Schmid-Fetzer, Clausthal University of Technology, Germany, Jincheng Wang, Northwestern Polytechnical University, China, Shuhong Liu, Central South University, China, Jianchuan Wang, Central South University, China, Zhanpeng Jin, Central South University, China
  • Book: Computational Design of Engineering Materials
  • Online publication: 29 June 2023
  • Chapter DOI: https://doi.org/10.1017/9781108643764.003
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  • Introduction
  • Yong Du, Central South University, China, Rainer Schmid-Fetzer, Clausthal University of Technology, Germany, Jincheng Wang, Northwestern Polytechnical University, China, Shuhong Liu, Central South University, China, Jianchuan Wang, Central South University, China, Zhanpeng Jin, Central South University, China
  • Book: Computational Design of Engineering Materials
  • Online publication: 29 June 2023
  • Chapter DOI: https://doi.org/10.1017/9781108643764.003
Available formats
×

Save book to Google Drive

To save content items to your account, please confirm that you agree to abide by our usage policies. If this is the first time you use this feature, you will be asked to authorise Cambridge Core to connect with your account. Find out more about saving content to Google Drive.

  • Introduction
  • Yong Du, Central South University, China, Rainer Schmid-Fetzer, Clausthal University of Technology, Germany, Jincheng Wang, Northwestern Polytechnical University, China, Shuhong Liu, Central South University, China, Jianchuan Wang, Central South University, China, Zhanpeng Jin, Central South University, China
  • Book: Computational Design of Engineering Materials
  • Online publication: 29 June 2023
  • Chapter DOI: https://doi.org/10.1017/9781108643764.003
Available formats
×