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通过密度泛函理论计算研究氢对Fe-Cr和Fe-Ni合金弹性性能及位错行为的影响。

Influence of hydrogen on the elastic properties and dislocation behavior in Fe-Cr and Fe-Ni alloys by DFT calculations.

作者信息

Shi Ying, Yu Xiaohong, Chen Changfeng, Yu Haobo

机构信息

Department of Materials Science and Engineering, China University of Petroleum (Beijing), Beijing, 102249, China.

Beijing Key Laboratory of Failure, Corrosion and Protection of Oil/gas Facilities, China University of Petroleum (Beijing), Beijing, 102249, China.

出版信息

Sci Rep. 2024 Sep 12;14(1):21338. doi: 10.1038/s41598-024-71903-4.

DOI:10.1038/s41598-024-71903-4
PMID:39266586
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11392939/
Abstract

The effect of interstitial hydrogen on the elastic properties of bcc Fe, bcc Fe-Cr, and bcc Fe-Ni was investigated using density functional theory calculations. Our results indicate that the elastic moduli decrease linearly with increasing hydrogen concentration. The consequences of hydrogen for the mechanical properties of bcc Fe, bcc Fe-Cr, and bcc Fe-Ni were analyzed, considering various factors such as the ideal shear stress, Peierls stress, number of dislocation pile-ups, and critical crack growth lengths. At the same hydrogen concentration, compared to the bcc Fe and bcc Fe-Ni systems, fewer dislocation pile-ups and shorter critical crack growth lengths can facilitate the nucleation and propagation of cracks in the bcc Fe-Cr system. Finally, we propose a mechanism to explain the influence of Cr and Ni on hydrogen embrittlement.

摘要

利用密度泛函理论计算研究了间隙氢对体心立方结构的铁（bcc Fe）、铁铬合金（bcc Fe-Cr）和铁镍合金（bcc Fe-Ni）弹性性能的影响。我们的结果表明，弹性模量随氢浓度的增加呈线性下降。考虑了诸如理想剪切应力、派尔斯应力、位错堆积数量和临界裂纹扩展长度等各种因素，分析了氢对bcc Fe、bcc Fe-Cr和bcc Fe-Ni力学性能的影响。在相同氢浓度下，与bcc Fe和bcc Fe-Ni体系相比，bcc Fe-Cr体系中较少的位错堆积和较短的临界裂纹扩展长度会促进裂纹的形核和扩展。最后，我们提出了一种机制来解释Cr和Ni对氢脆的影响。

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