Defect modeling and control in structurally and compositionally complex materials
Nature Computational Science(2023)
摘要
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.
更多查看译文
关键词
Atomistic models,Computational methods,Condensed-matter physics,Computer Science,general
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要