A molecular dynamics study of hydrogen-atom diffusion in fcc-metals

Kulabukhova, N. A.; Полетаев, Г. М.; Старостенков, М. Д.; Кулагина, В. В.; Потекаев, А. И.

doi:10.1007/s11182-012-9760-2

Cited by 17 publications

(4 citation statements)

References 4 publications

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“…When studying the mechanism of hydrogen diffusion in pure crystals of Pd, Ag, and Al [7], we previously found that the leading mechanism of the above-barrier diffusion of hydrogen in fcc metals is the successive intersection of octahedral and tetrahedral pores. At the same time, the higher the temperature, the less often the hydrogen atom in the migration process retains in the octahedral pores.…”

Section: Resultsmentioning

confidence: 99%

“…The interactions of metal atoms with each other (Pd-Pd and Ni-Ni) were described by Clery-Rosato many-particle potentials which were built in [5] within the tight-binding model. This potential has well recommended itself in a number of calculations of structural and energy characteristics of metals, made by the method of molecular dynamics [6][7][8][9][10].…”

Section: Description Of the Modelmentioning

confidence: 99%

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Interaction of Hydrogen Atom with Edge Dislocation in Pd and Ni

Zorya

Полетаев

Старостенков

2018

JMNM

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The energy characteristics of interaction of hydrogen impurity with ½<110> edge dislocation in Pd and Ni were calculated by the method of molecular dynamics. It is shown that the dislocation is effective trap for hydrogen. At the same time the dislocation jogs increases its sorption capacity with respect to hydrogen, but reduces the diffusion mobility of hydrogen along the dislocation. The diffusion of hydrogen atoms in the dislocation region occurs mainly along the dislocation core. The energy of hydrogen migration along the dislocation, as our calculations have shown, is almost two times lower than in a defect-free crystal.

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Section: Resultsmentioning

confidence: 99%

Section: Description Of the Modelmentioning

confidence: 99%

Interaction of Hydrogen Atom with Edge Dislocation in Pd and Ni

Zorya

Полетаев

Старостенков

2018

JMNM

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“…In metal-hydrogen systems, MH x , the hydrogen diffusion coefficient decreases with hydrogen concentration x: H atoms penetrating into metal lattice occupy more and more interstitial sites making unavailable a part of diffusion paths. The simplest way to account for x is to weight the diffusion coefficient by the probability β that the target position is effectively accessible [49]. This parameter can be easily evaluated for regular lattice of pure metals, but for substituted lattices distribution of hydrogen over possible interstitial sites must be calculated in an accurate way.…”

Section: Hydrogen Solubility and Hydrogen Vacancy Energiesmentioning

confidence: 99%

Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review

Shelyapina

2022

Hydrogen

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Hydrogen is an energy carrier that can be a sustainable solution for alternative energy with zero greenhouse gas emissions. Hydrogen storage is a key point for hydrogen energy. Metals provide an access for safe, controlled and reversible hydrogen storage and release. Magnesium, due to its outstanding hydrogen storage capacity, high natural abundance, low cost and non-toxicity is one of the most attractive materials for hydrogen storage. The economic efficiency of Mg as a hydrogen accumulator is limited by its sluggish hydrogen sorption kinetics and high stability of its hydride MgH2. Many attempts have been made to overcome these shortcomings. On a microscopic level, hydrogen absorption by metal is a complex multistep process that is impossible to survey experimentally. Theoretical studies help to elucidate this process and focus experimental efforts on the design of new effective Mg-based materials for hydrogen storage. This review reports on the results obtained within a density functional theory approach to studying hydrogen interactions with magnesium surfaces, diffusion on Mg surfaces, into and in bulk Mg, as well as hydrogen induced phase transformations in MgHx and hydrogen desorption from MgH2 surfaces.

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“…The diffusion behavior of hydrogen is investigated using the finite element method [38] at a macroscopic scale while employing first principles [39,40] and molecular dynamics (MD) simulations [14,41] at a microscopic level. According to the calculation of MD, the diffusion path of H in the metal of FCC lattice is the transition between tetrahedral and octahedral gap sites [42,43]. Scholars have utilized MD simulations to investigate the impact of defects [44] and grain boundaries [45] on hydrogen diffusion in aluminum.…”

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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A molecular dynamics study of hydrogen-atom diffusion in fcc-metals

Cited by 17 publications

References 4 publications

Interaction of Hydrogen Atom with Edge Dislocation in Pd and Ni

Interaction of Hydrogen Atom with Edge Dislocation in Pd and Ni

Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review

Applied electric field to repair metal defects and accelerate dehydrogenation

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