First-principles calculation of bonding and hydrogen trapping mechanism of Fe3C/α-Fe interface

被引:2
|
作者
Chen, Feida [1 ]
Jiang, Haitao [1 ]
Zhang, Yun [1 ]
Tian, Shiwei [1 ]
Yang, Yonggang [1 ]
Zhang, Ruijie [2 ]
Zhong, Haiqing [3 ]
Tang, Xiaoyong [3 ]
机构
[1] Univ Sci & Technol Beijing, Natl Engn Res Ctr Adv Rolling & Intelligent Mfg, Beijing 100083, Peoples R China
[2] Univ Sci & Technol Beijing, Collaborat Innovat Ctr Steel Technol, Beijing 100083, Peoples R China
[3] Xinyu Iron & Steel Co Ltd, Xinyu 338000, Jiangxi, Peoples R China
基金
中国国家自然科学基金;
关键词
First -principles calculation; Pearlite; Interface properties; Fe3C/alpha-Fe interface; Hydrogen trapping; ORIENTATION RELATIONSHIP; GRAIN-BOUNDARIES; 1ST PRINCIPLES; CEMENTITE; FERRITE; EMBRITTLEMENT; RESISTANCE; STRENGTH; BAGARYATSKII; DEFORMATION;
D O I
10.1016/j.jmrt.2023.09.074
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The Fe3C/alpha-Fe interface in pearlite is the main hydrogen trapping site. The first-principles calculation method based on density functional theory was employed to investigate the bonding and hydrogen trapping mechanism of the Fe3C/alpha-Fe interface with three different orientation relationships, specifically the Bagaryatsky orientation, Isaichev orientation, and Pitsch-Petch orientation. The results showed that by calculating the interface energy and separation work, the theoretical bonding strength and stability of the three interfaces presented the following order: Isaichev orientation > Pitsch-Petch orientation > Bagaryatsky orientation. Hydrogen segregation energy revealed that H atoms were more likely to be trapped at the Fe3C/alpha-Fe interface region and the hydrogen trap ability of three interfaces was in the following order: Isaichev orientation > Pitsch-Petch orientation > Bagaryatsky orientation. The maximum absolute value of segregation energy was found at the interface with Isaichev orientation, which was 0.38 eV. The differential charge density, density of states, and Mulliken bond population calculations revealed that the formation of the interface was related to the covalent bond between C atoms in cementite and Fe atoms in ferrite, and affected by the spatial distribution of C atoms. The C atoms also repelled the H atoms, so the strength of H-Fe bond was identified as the dominant factor of hydrogen trapping behavior. Overall, these insights can potentially aid in improving the design and performance of materials with pearlite structures.(c) 2023 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
引用
收藏
页码:6782 / 6793
页数:12
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