Defect modeling and control in structurally and compositionally complex materials

Conventional computational approaches for modeling defects face difficulties when applied to complex materials, mainly due to the vast configurational space of defects. In this Perspective, we discuss the challenges in calculating defect properties in complex materials, review recent advances in computational techniques and showcase new mechanistic insights developed from these methods. We further discuss the remaining challenges in improving the accuracy and efficiency of defect modeling in complex materials, and provide an outlook on potential research directions. Complex materials offer promises for exotic materials properties that enable novel applications. Nevertheless, there are numerous computational challenges for a rational design of defects in such materials, thus inspiring opportunities for developing advanced defect models.