A Quantum Approach to Alloy Design
“An Exploration of Material Design and Development Based Upon Alloy Design Theory
Prof. Masahiko Morinaga
Emeritus Professor of Nagoya University, Japan
Alloy design theory is developed on the basis of electronic structure calculations of alloys using the DV-X molecular orbital method. New alloying parameters are obtained for the first time from these calculations, and used for treating of alloy properties (e.g., phase stability). Several structural alloys (e.g., nickel-based superalloys, high Cr ferritic alloys and titanium alloys) are designed and developed by using this theory. Another electronic approach is called atomization energy method. The atomization energy is the energy gain or loss of each constituent atom by forming a solid material from the isolated neutral atom in the gas state. This method allows us to compare the characteristics of the chemical bonds in various materials in an energy scale, even in case there are significant differences in the nature of the chemical bond among them. It is first applied to hydrogen storage materials such as metal hydrides, complex hydrides and hydrocarbons. It is also useful for the design of catalysts. For example, the catalytic activity is evaluated of metal oxides (e.g., Nb2O5) in the hydrogen desorption reaction of magnesium hydride (MgH2), expressed as, MgH2→Mg + H2 ．
Prof. Masahiko Morinaga is an Emeritus Professor of Nagoya University where prior to his retirement he
served as the department head of the material science and engineering department of Nagoya University.
Prof. Morinaga was chairman of the 176th Committee on Process Created Materials Function for the Japan
Society for the Promotion of Science (JSPS), Tokyo.
He is a member of the Japan Institute of Metals and Materials, where he has held a number of roles including a journal editorial member since 1995, vice president 2005-2006, president 2008-2009 and honorary member from 2019. A Gold Medal was awarded to him in 2015. Dr. Morinaga was also president of the Discrete Variational-X alpha Society Japan (2004 – 2010).