Materials Genome initiative and first-principles high-throughput computation

Both Materials Genome and computational materials are the key to speed up marketing new material although they both are not new. In the present article, the author introduces the goal and core concepts of MGI, and discusses the definition and understandings to Materials Genome. The integrated computational materials engineering (ICME) is the essential ingredient of MGI. Integrated computational materials combined the atomic, microscopic, mesoscopic and macroscopic scale computational tools play an important role from the initial discovery and optimizing to the environmental testing. Through a few projects, the applications of first-principles calculation in new materials design, and high-throughput computation in certain materials screening are presented. Combination of high-throughput computation and experiments will further people knowing materials, constructing database, and providing useful information for new materials design. For MGI, knowing the relation between the material structures and properties and designing new material are both important. Additionally, MGI aims to change the conventional R&D pattern, combining calculation, experiment and database, applying interactive and concurrent technological procedure in the whole process from discovery to applications.