Nitride coatings for environmental barriers:the key microscopic mechanisms and momentous applications of first‑principles calculations  

作　　者：Qinsheng He Dongyang Liu Youqi Zhou Tian‑Yu Sun Liang‑Feng Huang 

机构地区：[1]Key Laboratory of Advanced Marine Materials,Ningbo 315201,China [2]Research Center for Advanced Interdisciplinary Sciences,Ningbo Institute of Materials Technology and Engineering,Chinese Academy of Sciences,Ningbo 315201,China [3]School of Materials Science and Chemical Engineering,Ningbo University,Ningbo 315211,Zhejiang,China [4]Center of Materials Science and Optoelectronics Engineering,University of Chinese Academy of Sciences,Beijing 100049,China

出　　处：《Surface Science and Technology》2024年第1期310-328,共19页表面科学技术(英文)

基　　金：sponsored by the National Natural Science Foundation of China(Grant No.22272192 and U21A20127);the National Key Research and Development Project(Grant No.2022YFB3402803);the Strategic Priority Research Program of the Chinese Academy of Sciences(Grant No.XDB0470103).

摘　　要：Protective nitride coatings are widely used in various industrial fields due to their exceptional mechanical,structural,and chemical stabilities under various harsh environments.Many nitride coatings have the inherent barrier function against the attack of environmental agents,making them splendid materials for,e.g.,hydrogen permeation barriers,high-temperature-environment barriers,and tribocorrosion coatings.However,the long-term contact with aggressive environments may still result in the degradation of these coatings,where many processes occuring on various atomistic microstructures(e.g.,surfaces,vacancies,grain boundaries,and coating/substrate interfaces)usually play the key roles.Here,we make a timely review on the microscopic mechanisms associated with the interactions between various microstructural entities and environmental agents,for which the first-principles calculations will be powerful in quantitatively revealing the essential interatomic bondings and thermodynamic/kinetic trends therein.Many successful application cases and possible future directions of first-principles calculations for these three kinds of nitride coatings are discussed here,which can shed much light on more optimization ways towards superior and durable nitride coatings through precise chemical tuning and structural design in the future.

关 键 词：Nitride coatings Environmental barriers Structural defects Microscopic mechanisms First-principles calculations 

分 类 号：TG1[金属学及工艺—金属学]