关于碳化物与含α-Fe 合金元素界面上 H 陷阱的第一原理研究

IF 3.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Metals and Materials International Pub Date : 2024-08-14 DOI:10.1007/s12540-024-01769-8

Tianlun Tan, Lei Sun, Yingjin Cheng, Jianxin Huang, Hao Wang

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引用次数: 0

摘要

通过第一原理方法研究了在合金元素（锰、铬、钼、铜、镍和硅）作用下，不同析出碳化物（TiC、VC 和 NbC）与铁素体基体之间界面的氢原子捕获行为。通过分析氢原子的偏析能，定量比较了不同界面捕获器的捕获能力。错配位错核心及其交叉点的捕获能力强于相干界面。讨论了不同界面捕获中碳化物的氢捕获能力顺序。研究发现，除了在 VC/Fe 和 TiC/Fe 中添加 Cu 以及在 VC/Fe Fe-on-C 构型中添加 Ni 外，合金元素的添加会导致相对于清洁界面中相应位点的偏析能增加。

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First-Principles Study on H Traps at the Interface Between Carbides and α-Fe with Alloy Elements

The trapping behavior of hydrogen atoms at the interfaces between different precipitated carbides (TiC, VC and NbC) and ferrite matrix under alloying elements (Mn, Cr, Mo, Cu, Ni and Si) are studied by first-principles method. The trapping ability of different interface traps are quantitatively compared by analyzing the segregation energies of hydrogen atoms. The trapping ability of mismatched dislocation cores and their intersections is stronger than that of coherent interfaces. The orders of H trapping ability of the carbides in different interface traps are discussed. It is found that the addition of alloy elements leads to an increasement in the segregation energy relative to their corresponding sites in the clean interface, except for Cu addition in VC/Fe and TiC/Fe and Ni in VC/Fe Fe-on-C configurations.

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来源期刊

Metals and Materials International 工程技术-材料科学：综合

CiteScore

7.10

自引率

8.60%

发文量

197

审稿时长

3.7 months

期刊介绍： Metals and Materials International publishes original papers and occasional critical reviews on all aspects of research and technology in materials engineering: physical metallurgy, materials science, and processing of metals and other materials. Emphasis is placed on those aspects of the science of materials that are concerned with the relationships among the processing, structure and properties (mechanical, chemical, electrical, electrochemical, magnetic and optical) of materials. Aspects of processing include the melting, casting, and fabrication with the thermodynamics, kinetics and modeling.