On the role of vacancy-hydrogen complexes on dislocation nucleation and propagation in metals

• Published in: Modelling and simulation in materials science and engineering Vol. 31; no. 8; pp. 85006 - 85039
• Main Authors: Arora, Aman, Singh, Harpreet, Adlakha, Ilaksh, Mahajan, Dhiraj K
• Format: Journal Article
• Language: English
• Published: IOP Publishing 01.12.2023
• Subjects: dislocation emission; dislocation propagation; hydrogen embrittlement; molecular dynamics; vacancy hydrogen complexes
• ISSN: 0965-0393; 1361-651X
• DOI: 10.1088/1361-651X/acfd47

Abstract New insights are provided into the role of vacancy-hydrogen (VaH) complexes, compared to the hydrogen atoms alone, on hydrogen embrittlement of nickel. The effect of the concentration of hydrogen atoms and VaH complexes is investigated in different crystal orientations on dislocation emission and propagation in single crystal of nickel using atomistic simulations. At first, embrittlement is studied on the basis of unstable and stable stacking fault energies as well as fracture energy to quantify the embrittlement ratio (unstable stacking fault energy/fracture energy). It is found that VaH complexes lead to high embrittlement compared to H atoms alone. Next, dislocation emission and propagation at pre-cracked single crystal crack-tip are investigated under Mode-I loading. Depending upon the elastic interaction energy and misfit volume, high local concentrations at the crack front lead to the formation of nickel-hydride and nickel-hydride with vacancies phases. These phases are shown to cause softening due to earlier and increased dislocation emission from the interface region. On the other hand, dislocation propagation under the random distribution of hydrogen atoms and VaH complexes at the crack front or along the slip plane shows that VaH complexes lead to hardening that corroborates well with the increased shear stresses observed along the slip plane. Further, VaH complexes lead to the disintegration of partial dislocation and a decrease in dislocation travel distance with respect to time. The softening during emission and hardening during propagation and disintegration of partial dislocation loops due to VaH complexes fit the experimental observations of various dislocation structures on fractured surfaces in the presence of hydrogen, as reported in literature.