Defect modeling and control in structurally and compositionally complex materials.
basic_science · Level V
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- Record sourced from PubMed, PMID 38177885.
- Also identified by DOI 10.1038/s43588-023-00403-8.
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Abstract
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.