Development of hard-magnetic materials by first-principles calculation and materials informatics

Abstract

High-performance permanent magnets are indispensable for everyday life (hard disk drives, hybrid and electric vehicles, wind power generators, and so on). Recently, the application is expanded to e.g. small robots and drones, and their demand is increasing year by year. In this article, we begin with the history of the development of permanent magnets, and revisit the invention of neodymium magnets from theoretical viewpoint. We then discuss how computational science and data-driven approaches are used in the development of permanent magnets.