First-Principles Calculated Structures and Carbon Binding Energies of Σ11 {10(1)over-bar1}/{10(1)over-bar(1)over-bar} Tilt Grain Boundaries in Corundum Structured Metal Oxides

被引：0

作者：

Zheng, Yu ^{[1
]}

Liu, Zhenyu ^{[2
]}

Lei, Yinkai ^{[2
]}

Zhang, Chi ^{[1
]}

Chen, Hao ^{[1
]}

Wang, Guofeng ^{[2
]}

Yang, Zhi-Gang ^{[1
]}

机构：

[1] Tsinghua Univ, Sch Mat Sci & Engn, Ctr Adv Nucl Energy Technol, Collaborat Innovat,Minist Educ,Key Lab Adv Mat, Beijing 100084, Peoples R China

[2] Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA

来源：

OXIDATION OF METALS | 2020年 / 94卷 / 1-2期

关键词：

Density functional theory; Grain boundaries; Alumina; Chromium oxide; Carbon binding energy; CHROMIA SCALES; FE-CR; OXIDATION BEHAVIOR; CRYSTAL-STRUCTURE; CARBURIZATION; CORROSION; ALLOYS; SEGREGATION; DIFFUSION; DYNAMICS;

D O I：

10.1007/s11085-020-09977-4

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

摘要：

To give a basic understanding of the experimentally observed difference between Cr2O3 and Al2O3 scales on carbon permeation, we employed the first-principles calculation methods to predict atomistic structures, formation energies, and carbon binding energies of Sigma 11 {10 (1) over bar1}/{10 (1) over bar(1) over bar} tilt grain boundaries (GB) in both alpha-Al2O3 and alpha-Cr2O3 with a corundum structure. Owing to different surface terminations, we predicted two distinct kinds of stable atomistic structures for the GB: one with measurable voids and high formation energy, and the other with a compact interface and low formation energy. The predicted GB structures agree with experimental images. No significant structural difference was found for the same GB in alpha-Al2O3 and alpha-Cr2O3. Moreover, we predicted that atomic carbon would bind to the Sigma 11 {10 (1) over bar1}/10 (1) over bar(1) over bar} GB in alpha-Cr2O3 appreciably more strongly than in alpha-Al2O3. Therefore, our computational results suggest that chemical affinity rather than geometric structure of the GBs is related to different carbon permeation behaviors in Al2O3 and Cr2O3 scales. [GRAPHICS] .

引用

页码：37 / 49

页数：13