A Quantum Approach to Alloy Design

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
   References

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

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