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 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.
- 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

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.

1. Introduction2. Theory for alloy design3. Nickel alloys4. Iron alloys5. Titanium alloys6. Aluminium alloys and magnesium alloys7. Crystal structural maps for intermetallic compounds8. A universal relation in electron density distribution in materials9. Atomization energy approach to alloys and metal compounds10. Local lattice strains around alloying elements in metals11. Conclusions