Application of high-throughput first-principles calculations in ceramic innovation

Abstract Recent technical progress in the industry has led to an urgent requirement on new materials with enhanced multi-properties. To meet this multi-property requirement, the materials consisting of three and more elements have attracted increasing attention. However, facing to the nearly unknown huge multi-component materials system, the traditional trial and error method cannot provide sufficient data efficiently. Therefore, an efficient material innovation strategy is significant. The first-principles calculation based on the density functional theory is a powerful tool for both the accurate prediction of material properties and the identification of its underlying thermodynamics and dynamics. At the same time, the advances of computational methods and computer calculation abilities that are orders of magnitude faster than before make the high throughput first-principles calculations popular. At present, the simulation-assisted material design has become a main branch in the material research field and a great many successes have been made. In this article, the advances of the high throughput first-principles calculations are reviewed to show the achievements of the first-principles calculations and guide the future directions of its applications in ceramics.