A Quantum Approach to Alloy Design

A Quantum Approach to Alloy Design

An Exploration of Material Design and Development Based Upon Alloy Design Theory and Atomization Energy Method

1st Edition - November 16, 2018

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  • Author: Masahiko Morinaga
  • Paperback ISBN: 9780128147061
  • eBook ISBN: 9780128147078

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A Quantum Approach to Alloy Design: An Exploration of Material Design and Development Based Upon Alloy Design Theory and Atomization Energy Method presents a molecular orbital approach to alloy design that is based on electronic structure calculations using the DV-X alpha cluster method and new alloying parameters obtained from these calculations. Topics discussed include alloy properties, such as corrosion resistance, shape memory effect and super-elasticity that are treated by using alloying parameters in biomedical titanium alloys. This book covers various topics of not only metals and alloys, but also metal oxides, hydrides and even hydrocarbons. In addition, important alloy properties, such as strength, corrosion resistance, hydrogen storage and catalysis are treated in view of electron theory.

Key Features

  • Presents alloy design theory and the atomization-energy method and its use for the fundamental understanding of materials and materials design and development
  • Discusses, for the first time, the atomization-energy analysis of the local lattice strains introduced around alloying elements in metals
  • Illustrates a simplified approach to predict the structure and phases stability of new alloys/materials


Materials Scientists (Researchers and Engineers), Physicists, and Chemists in academia and industry research and development

Table of Contents

  • 1. Introduction

    2. Theory for alloy design
    2.1 DV-X molecular orbital method
    2.2 Alloying parameters

    3. Nickel alloys
    3.1 Alloying parameters
    3.2 New PHACOMP
    3.3 Target region for alloy design
    3.4 Design of nickel based single crystal superalloys

    4. Iron alloys
    4.1 Alloying parameters in bcc Fe and fcc Fe
    4.2 Second-nearest-neighbour interactions in bcc Fe
    4.3 Local lattice strain around C and N in bcc Fe
    4.4 Design of high Cr ferritic steels

    5. Titanium alloys
    5.1 Alloying parameters in hcp Ti and bcc Ti
    5.2 Correlation of alloying parameters with alloy properties
    5.3 Design of biomedical Ti alloys and high strength Ti alloys

    6. Aluminium alloys and magnesium alloys

    7. Crystal structural maps for intermetallic compounds

    8. A universal relation in electron density distribution in materials

    9. Atomization energy approach to alloys and metal compounds
    9.1 Atomization energy
    9.2 Metal hydrides, complex hydrides and hydrocarbons for hydrogen storage
    9.3 Oxides catalysis for dehydrogenation reaction of MgH2
    9.4 Metal compounds
    10. Local lattice strains around alloying elements in metals

    10.1 Magnesium
    10.2 Titanium
    10.3 Iron
    10.4 Martensitic transformation
    11. Conclusions

Product details

  • No. of pages: 288
  • Language: English
  • Copyright: © Elsevier 2018
  • Published: November 16, 2018
  • Imprint: Elsevier
  • Paperback ISBN: 9780128147061
  • eBook ISBN: 9780128147078

About the Author

Masahiko Morinaga

Masahiko Morinaga is a fellow with the Toyota Physical and Chemical Research Institute, as well as an Emeritus Professor with Nagoya University where prior to his retirement he served as the department head of the material science and engineering department of Nagoya University. Before coming to Nagoya University, Professor Morinaga was a professor with the Toyohashi (Japan) University of Technology. From 2004-2010 Dr. Morinaga was chairman of the 176th Committee on Process Created Materials Function for the Japan Society for the Promotion of Science, Tokyo. He is a member of the Japan Institute Metals, an organization where he has held a number of roles including a journal editorial member since 1995; vice president 2005-2006, and president from 2008-2009. Dr. Morinaga was also president from 2004 - 2010 of the Discrete Variational-Xalpha Society Japan. Dr. Morinaga is the co-author of the publications Quantum Chemistry of Metallic Materials and Quantum Alloy Design and Hydrogen Storage Alloys, as well as numerous journal articles.

Affiliations and Expertise

Emeritus Professor, Nagoya University, Japan

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