典型文献
Cl-induced passivity breakdown in α-Fe2O3(0001),α-Cr2O3(0001),and their interface:A DFT study
文献摘要：
The presence of chloride ions is the critical factor of passivity breakdown of the protective film and even-tually leads to localized corrosion.However,the mechanism and the role of chlorides in these processes are still controversial.Hematite and chromia are generally believed to be the major components of outer and inner oxide layers on stainless steels.In the present paper,a comparative study of Cl ingress into pristine and defective α-Fe2O3(0001)surface,α-Cr2O3(0001)surface,along with their interface,was conducted using density functional theory.Vacancy formation energy calculation confirms good stability of α-Cr2O3 and high reactive activity of the interface region.Cl inserts into an O vacancy is energetically more favorable than Fe vacancy and interstitial site,demonstrating Cl-induced degradation complies with the ion exchange model.Transition state search for Cl diffusion through O vacancies shows α-Cr2O3 is more protective than α-Fe2O3,while the interface region is the weak point of the duplex passive film.
文献关键词：
中图分类号：
作者姓名：
Xiaoran Yin;Haitao Wang;En-Hou Han
作者机构：
CAS Key Laboratory of Nuclear Materials and Safety Assessment,Institute of Metal Research,Chinese Academy of Sciences,Shenyang 110016,China;School of Materials Science and Engineering,University of Science and Technology of China,Shenyang 110016,China;Institute of Corrosion Science and Technology,Guangzhou 510530,China
文献出处：
引用格式：
[1]Xiaoran Yin;Haitao Wang;En-Hou Han-.Cl-induced passivity breakdown in α-Fe2O3(0001),α-Cr2O3(0001),and their interface:A DFT study)[J].材料科学技术（英文版）,2022(34):70-78
A类：
chromia
B类：
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AB值：
0.656818
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