A Quantum Approach to Alloy Design. Materials Today

  • ID: 4579852
  • Book
  • 196 Pages
  • Elsevier Science and Technology
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A Quantum Approach to Alloy Design presents a molecular orbital approach to alloy design. This method is based on the electronic structure calculations by the DV-X? cluster method, and new alloying parameters are obtained for the first time from these calculations. A theory for alloy design relevant to transition-metal based alloys has been developed using alloying parameters. Similarly, the phase stability is well predicted of iron-based alloys and titanium-based alloys. In addition, alloy properties such as corrosion resistance, shape memory effect and super-elasticity are treated by using alloying parameters in biomedical titanium alloys. A universal relation has also been discovered between electron density minima and atomic (or ionic) radii in various materials from a series of molecular orbital calculations. Furthermore, another electronic approach is explained focusing on the energy expression of the chemical bond between atoms in hydrides and hydrocarbons, both being used for hydrogen storage. Besides these approaches, local lattice strains introduced around alloying elements in metals are treated for the first time from the atomization-energy analysis.

This book covers various topics of not only metals and alloys, but also metal oxides, hydrides and even hydrocarbons. The important alloy properties such as strength, corrosion resistance, hydrogen storage and catalysis are treated in view of electron theory.
  • 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
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1. Introduction
2. Theory for alloy design
3. Nickel alloys
4. Iron alloys
5. Titanium 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
10. Local lattice strains around alloying elements in metals
11. Conclusions
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Morinaga, Masahiko
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.
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