A Quantum Approach to Alloy Design

Book excerpt: 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