The goal of the project is to be able to design alloy systems with desirable physical and chemical properties. We also aim at developing theories of alloy formation, heats of solution, and segregation including structural effects. This is achieved through total energy calculations performed within density functional theory. The project involves studies of random as well as partially and completely ordered alloy systems in configurations including multilayers, interfaces, and surfaces. We also study surface alloys. Part of the project involve the development of more accurate but still efficient computational procedures for bulk, surface, and interface systems.
|Effective start/end date||01/09/1993 → …|