The role of Cr on oxide formation in Ni-Cr alloys: A theoretical study

被引：11

作者：

Hong, Ki-Ha ^{[1
]}

Kim, Jeoung Han ^{[1
]}

Chang, Kunok ^{[2
]}

Kwon, Junhyun ^{[2
]}

机构：

[1] Hanbat Natl Univ, Dept Mat Sci & Engn, Deajeon 34158, South Korea

[2] Korea Atom Energy Res Inst, Nucl Mat Safety Res Div, Daejeon 34057, South Korea

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2018年 / 142卷

关键词：

Density functional theory; Oxide formation; Nickel; Nucleation; Vacancy; NANOSTRUCTURED FERRITIC ALLOYS; AB-INITIO; PARTICLE REFINEMENT; 1ST PRINCIPLES; DISPERSION; STABILITY; TI; NANOCLUSTERS; PREDICTION; REACTORS;

D O I：

10.1016/j.commatsci.2017.09.056

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Cr is a critical alloying element in Ni-based alloys. The role of Cr on the formation of oxide nuclei in Ni-Cr alloys is theoretically investigated with density functional theory. Our simulation indicates that Cr has strong binding energy with the nearest oxygen and that it enhances the stability of the metal-oxide nucleus. Therefore, oxide dispersion can be promoted by the incorporation of Cr into Ni alloys. Additionally, potential oxide candidates for the oxide strengthening of Ni-Cr alloys are theoretically explored. The findings, through an analysis of electronic structures, suggest that La and Y are most promising when attempting to realize stable oxide formation in Ni-Cr alloys and reveal that the metal used to create the primary oxides should have low electronegativity and a large atomic radius to create stable metal-oxide nuclei. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：185 / 191

页数：7

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