Concentration dependence of hydrogen diffusion in α-iron from atomistic perspectives

Hasan, Abdullah Al; Wang, Jiaqi; Lim, Yong Chae; Hu, Anming; Shin, SangJoon

doi:10.1016/j.ijhydene.2019.09.007

Cited by 15 publications

(6 citation statements)

References 72 publications

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“…To investigate the impact of the H concentrations in the Ni on the interaction between the H and irradiation-induced point defects, the PKA energy was fixed at 5 keV and the irradiation temperature was set at 100 K. The H concentrations considered ranged from 0 to 30,000 appm, corresponding to H atom numbers of 0, 256, 1280, 2560, 5120, and 7680, respectively [ 28 ]. It is common for theoretical simulations to use values larger than the actual situation [ 34 ].…”

Section: Resultsmentioning

confidence: 99%

“…As the H concentration ranged from 5000 to 30,000 appm, the number of SIAs gradually decreased at the displacement spike. A previous study [ 28 ] suggested that, at higher H concentrations and lower temperatures, H diffusion promotes cluster formation, leading to a decrease in the H diffusion rate. Figure 2 b illustrates that, during stabilization, the presence of H atoms led to an increase in the total number of surviving defects within the system, indicating an increase in the number of vacancies.…”

Section: Resultsmentioning

confidence: 99%

“…The time needed for the annealing phase also lengthened with the temperature, since reaching stability took more time. Hasan et al [ 28 ] found that the mean-squared displacements (MSDs) of H atoms in α-Fe increased linearly over time, in the temperature range from 350 to 900 K. Similarly, Torres et al [ 9 ] simulated the behavior of interstitial H diffusion in Ni using the MD method and demonstrated that the slope of the MSD was directly proportional to the diffusion coefficient of the H atoms, within the temperature range from 400 to 900 K. This implied that the diffusion rate of H increased with the rising temperature in this range. The curvilinear relationships depicted in Figure 7 a,b indicate that, at 100 and 300 K, the number of SIAs in the pure Ni throughout the evolution was more than that in the Ni system with a H concentration of 10,000 appm.…”

Section: Resultsmentioning

confidence: 99%

“…For the third condition, the thermostat temperature was adjusted to 100, 300, 500, 700, or 900 K, while keeping the PKA energy at 3 keV and the H concentration at 10,000 appm. The choice of each variable range in this work followed the general considerations from previous studies [ 27 , 28 , 29 , 30 , 31 , 32 , 33 ], facilitating a comparative analysis. It should be noted that each case involved 10 independent MD simulations to ensure statistical validity.…”

Section: Simulation Methodologymentioning

confidence: 99%

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The Primary Irradiation Damage of Hydrogen-Accumulated Nickel: An Atomistic Study

et al. 2023

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Nickel-based alloys have demonstrated significant promise as structural materials for Gen-IV nuclear reactors. However, the understanding of the interaction mechanism between the defects resulting from displacement cascades and solute hydrogen during irradiation remains limited. This study aims to investigate the interaction between irradiation-induced point defects and solute hydrogen on nickel under diverse conditions using molecular dynamics simulations. In particular, the effects of solute hydrogen concentrations, cascade energies, and temperatures are explored. The results show a pronounced correlation between these defects and hydrogen atoms, which form clusters with varying hydrogen concentrations. With increasing the energy of a primary knock-on atom (PKA), the number of surviving self-interstitial atoms (SIAs) also increases. Notably, at low PKA energies, solute hydrogen atoms impede the clustering and formation of SIAs, while at high energies, they promote such clustering. The impact of low simulation temperatures on defects and hydrogen clustering is relatively minor. High temperature has a more obvious effect on the formation of clusters. This atomistic investigation offers valuable insights into the interaction between hydrogen and defects in irradiated environments, thereby informing material design considerations for next-generation nuclear reactors.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Simulation Methodologymentioning

confidence: 99%

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The Primary Irradiation Damage of Hydrogen-Accumulated Nickel: An Atomistic Study

et al. 2023

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“…Zhu and Oda [51] examined the trapping effect of vacancies on hydrogen diffusivity in bcc-Fe and observed a reduction in diffusivity due to defects. Hasan et al [52] studied the influence of concentration dependence on hydrogen diffusion in Fe, revealing that lower concentrations resulted in faster diffusion rates. Additionally, MD simulations were employed to analyze how grain boundaries affect diffusion, elucidating both the trapping effect and blocking effect caused by these boundaries [53,54].…”

Section: Introductionmentioning

confidence: 99%

Applied electric field to repair metal defects and accelerate dehydrogenation

Gao,

Zeng,

Chi

2024

Modelling Simul. Mater. Sci. Eng.

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Repairing metal micro-defects at the atomic level is very challenging due to their random dispersion and difficulty in identification. At the same time, the interaction of hydrogen with metal may cause hydrogen damage or embrittlement, endangering structural safety. As a result, it is critical to speed up the dehydrogenation of hydrogen-containing materials. The applied electric field can repair the vacancy defects of the material and accelerate the dehydrogenation of the hydrogen-containing metal. The influence of the external environment on the diffusion coefficient of hydrogen in polycrystalline metals was researched using molecular dynamics in this article, and the mechanism of hydrogen diffusion was investigated. Simultaneously, the mechanical characteristics of Fe3Cr alloy were compared during typical heat treatment and electrical treatment. The effect of temperature, electric field strength, and electric field direction on the diffusion coefficient was investigated using orthogonal test analysis. The results demonstrate that temperature and electric field strength have a significant impact on the diffusion coefficient. The atom vibrates violently as the temperature rises, breaking past the diffusion barrier and completing the atomic transition. The addition of the electric field adds extra free energy, decreases the atom's activation energy, and ultimately enhances the atom's diffusion coefficient. The repair impact of vacancy defects under electrical treatment is superior to that of typical annealing treatment for polycrystalline Fe3Cr alloy. The electric field can cause the dislocation to migrate, increasing the metal's toughness and plasticity. This research serves as a useful reference for the electrical treatment of metal materials and offers a method for the quick dehydrogenation of hydrogen-containing materials.

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Short-range order effects on the thermodynamic behavior of Al CoCrFeNi high-entropy alloys

Hasan,

Shin,

Liaw

2024

Computational Materials Science

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Concentration dependence of hydrogen diffusion in α-iron from atomistic perspectives

Cited by 15 publications

References 72 publications

The Primary Irradiation Damage of Hydrogen-Accumulated Nickel: An Atomistic Study

The Primary Irradiation Damage of Hydrogen-Accumulated Nickel: An Atomistic Study

Applied electric field to repair metal defects and accelerate dehydrogenation

Short-range order effects on the thermodynamic behavior of Al CoCrFeNi high-entropy alloys

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