Understanding hydrogen diffusion mechanisms in doped α-Fe through DFT calculations

• Main Authors: Zhu, Lixia, Luo, Jinheng, Zheng, Shunli, Yang, Shuaijun, Hu, Jun, Chen, Zhong
• Other Authors: School of Materials Science and Engineering
• Format: Article
• Language: English
• Published: 2023
• Subjects: Engineering::Materials; Hydrogen Embrittlement; Hydrogen Diffusion
• Online Access: https://hdl.handle.net/10356/169126
• Institution: Nanyang Technological University

Hydrogen embrittlement is detrimental to structural metals during applications. Herein, we explore the hydrogen diffusion mechanisms in doped α-Fe using first-principles calculations. We prove that the hydrogen trap is a thermodynamically spontaneous process, and doping will decrease the hydrogen ad...