Abnormal trapping of hydrogen in the elastic stress field of dislocations in body-centered cubic iron

Zheng，Zhilin1; Yi，Min2; Wang，Shuai1

2022

10.1016/j.ijhydene.2022.09.068

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY   Impact Factor & Quartile

0360-3199

1879-3487

It has been widely accepted that the tetrahedral interstitial site is the normal lattice trapping site for H atoms in the body-centered cubic iron. In this work, we found H trapped in a tetrahedral site is unstable in the dislocation elastic stress field. By contrast, the octahedral site is energetically preferred. This abnormal trapping phenomenon was rooted in the H-dislocation elastic interaction and zero-point quantum vibration of the H atom. At the abnormal trapping state, the interaction between H-edge dislocation and H-screw dislocation was identified to be at a similar level. As a result, the diffusivity of H around dislocation is enhanced by the abnormal trapping, and the local H content is much higher than the prediction with the assumption of normal trapping. Our results suggest that the dislocation motion can shuffle the trapping position of H atoms and assist the immature failure in the hydrogen environment.

Density functional theory Diffusion Dislocation Hydrogen embrittlement Iron

SCI

English

First ; Corresponding

Science, Technology and Innovation Commission of Shenzhen Municipality[JCYJ20210324104414040, GJHZ20200731095213039,];Science, Technology and Innovation Commission of Shenzhen Municipality[KQTD2019092917250571];

Chemistry ; Electrochemistry ; Energy & Fuels

Chemistry, Physical ; Electrochemistry ; Energy & Fuels

WOS:000883827300005

PERGAMON-ELSEVIER SCIENCE LTD

ENGINEERING

2-s2.0-85139732556

Scopus

1.Department of Mechanical and Energy Engineering,Southern University of Science and Technology,Shenzhen,Guangdong,518055,China
2.State Key Lab of Mechanics and Control of Mechanical Structures & College of Aerospace Engineering & Institute of Frontier Science,Nanjing University of Aeronautics and Astronautics (NUAA),Nanjing,210016,China

Zheng，Zhilin,Yi，Min,Wang，Shuai. Abnormal trapping of hydrogen in the elastic stress field of dislocations in body-centered cubic iron[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2022,47(92).

Zheng，Zhilin,Yi，Min,&Wang，Shuai.(2022).Abnormal trapping of hydrogen in the elastic stress field of dislocations in body-centered cubic iron.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,47(92).

Zheng，Zhilin,et al."Abnormal trapping of hydrogen in the elastic stress field of dislocations in body-centered cubic iron".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 47.92(2022).