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Hydrogen effects on the mechanical behaviour and deformation mechanisms of inclined twin boundaries

Journal Article


Abstract


  • It has been observed that coherent twin boundaries (CTBs) are resistant to hydrogen embrittlement (HE). However, little is known about the role of inclined twin boundaries in the H-related deformation and failure. Here we comprehensively investigate H segregation and its influence on the mechanical behaviour and deformation mechanisms of inclined Σ3 twin boundaries at inclination 0°≤Φ ≤ 90° using molecular dynamics simulations. Our results demonstrate that for Φ = 0° CTB and Φ = 90° symmetric incoherent twin boundary (SITB), the presence of H reduces the yield stress required for dislocation nucleation under uniaxial tension, while for inclined twin boundaries (0°<Φ < 90°), the yield stress increases with increasing H concentration. Under shear deformation, solute H increases the critical shear stress for the SITB and inclined twin boundaries (0°<Φ < 90°). The underlying deformation mechanisms are directly associated with H-modified atomic structure and GB motion. These findings deepen our understanding of the HE mechanisms of inclined twin boundaries, and provide a pathway for designing materials with high HE resistance.

Publication Date


  • 2021

Citation


  • Li, J., Pei, L., Lu, C., Godbole, A., & Michal, G. (2021). Hydrogen effects on the mechanical behaviour and deformation mechanisms of inclined twin boundaries. International Journal of Hydrogen Energy, 46(29), 16127-16140. doi:10.1016/j.ijhydene.2021.02.020

Scopus Eid


  • 2-s2.0-85101685819

Start Page


  • 16127

End Page


  • 16140

Volume


  • 46

Issue


  • 29

Abstract


  • It has been observed that coherent twin boundaries (CTBs) are resistant to hydrogen embrittlement (HE). However, little is known about the role of inclined twin boundaries in the H-related deformation and failure. Here we comprehensively investigate H segregation and its influence on the mechanical behaviour and deformation mechanisms of inclined Σ3 twin boundaries at inclination 0°≤Φ ≤ 90° using molecular dynamics simulations. Our results demonstrate that for Φ = 0° CTB and Φ = 90° symmetric incoherent twin boundary (SITB), the presence of H reduces the yield stress required for dislocation nucleation under uniaxial tension, while for inclined twin boundaries (0°<Φ < 90°), the yield stress increases with increasing H concentration. Under shear deformation, solute H increases the critical shear stress for the SITB and inclined twin boundaries (0°<Φ < 90°). The underlying deformation mechanisms are directly associated with H-modified atomic structure and GB motion. These findings deepen our understanding of the HE mechanisms of inclined twin boundaries, and provide a pathway for designing materials with high HE resistance.

Publication Date


  • 2021

Citation


  • Li, J., Pei, L., Lu, C., Godbole, A., & Michal, G. (2021). Hydrogen effects on the mechanical behaviour and deformation mechanisms of inclined twin boundaries. International Journal of Hydrogen Energy, 46(29), 16127-16140. doi:10.1016/j.ijhydene.2021.02.020

Scopus Eid


  • 2-s2.0-85101685819

Start Page


  • 16127

End Page


  • 16140

Volume


  • 46

Issue


  • 29