The hydrogen-resistant surface of steels designed by alloy elements doping: First-principles calculations

被引：10

作者：

Xiong, X. L. ^{[1
,2
]}

Ma, H. X. ^{[3
]}

Zhang, L. N. ^{[4
]}

Song, K. K. ^{[1
,5
]}

Yan, Yu ^{[1
,2
]}

Qian, Ping ^{[1
,5
]}

Su, Y. J. ^{[1
,2
]}

机构：

[1] Univ Sci & Technol Beijing, Beijing Adv Innovat Ctr Mat Genome Engn, Beijing 100083, Peoples R China

[2] Univ Sci & Technol Beijing, Corros & Protect Ctr, Beijing 100083, Peoples R China

[3] Shijiazhuang Tiedao Univ, Dept Engn Mech, Shijiazhuang 050043, Peoples R China

[4] Higher Educ Press, Div Nat Sci Acad Publishing, Beijing 100029, Peoples R China

[5] Univ Sci & Technol Beijing, Dept Phys, Beijing 100083, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2023年 / 216卷

基金：

中国国家自然科学基金;

关键词：

Hydrogen; Diffusion; Permeation; Alloys; Surface; TOTAL-ENERGY CALCULATIONS; ELASTIC BAND METHOD; THEORETICAL-ANALYSIS; ADSORPTION; DIFFUSION; METALS; IRON; CHEMISORPTION; EMBRITTLEMENT; DISSOCIATION;

D O I：

10.1016/j.commatsci.2022.111854

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The energetics of hydrogen atoms (H) adsorption and absorption on the bcc-Fe(1 00) surface are investigated based on DFT. We conclude that H permeate from the surface goes into bulk via hopping between nearest -neighbor T-sites is an endothermic process determined by the surface permeation barrier (Ep). Combined with thermodynamic analysis, we predict that Mn, Cr, and V doped surfaces have smaller H coverage (theta) and higher Ep, while W, Nb, Mo, Ti, Co, and C doped surfaces have higher theta and Ep compared with the pure-Fe surface. Doping these alloy elements inhibits H diffusivity, guiding the design of steel's hydrogen-resistant surfaces.

引用

页数：8

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