Interactions between hydrogen impurities and vacancies in Mg and Al: A comparative analysis based on density functional theory

Ismer, Lars; Park, Min; Janotti, Anderson; Walle, Chris G. Van de

doi:10.1103/physrevb.80.184110

Cited by 118 publications

(67 citation statements)

References 30 publications

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“…Several experimental studies have found consistent values of these quantities, as indicated inTable 2[24][25][26][27]. First-principles calculations have also yielded comparable formation energies of 0.6 -0.7 eV for absorption into interstitial lattice sites[28][29][30]. The force-potential curves predicted from Equation 10 using these values, and with η ad set to zero, are shown as the dashed black lines inFigure 4.…”

mentioning

confidence: 75%

Stress in aluminum induced by hydrogen absorption during cathodic polarization

2015

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mentioning

confidence: 75%

Stress in aluminum induced by hydrogen absorption during cathodic polarization

2015

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“…% similar to that during alkaline corrosion, but detected only compressive stress due to interstitial hydrogen. In addition, the thermodynamic models show that Vac-H defects at equilibrium with high hydrogen concentration consist of multiple H atoms at interstitial sites around the vacancy [12]. Recent DFT modeling of H-vacancy interactions in Ni demonstrates that the formation volume of such defects is likely to be positive [44].…”

Section: Stress Generation Mechanismsmentioning

confidence: 97%

“…Density functional theory (DFT) calculations indicate that hydrogen occupancy of as many as 12 octahedral interstitial sites neighboring the vacancy is energetically favorable [8,12,13,40]. Thermodynamic models based on DFT-derived energetics indicate that large concentrations of vacancy-hydrogen defects should be present at equilibrium with the hydrogen concentrations on the order of 0.1 at.…”

Section: Stress Generation Mechanismsmentioning

confidence: 98%

Tensile stress and plastic deformation in aluminum induced by aqueous corrosion

et al. 2016

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a b s t r a c tMeasurement of near-surface stress generated by metallic corrosion can reveal defects and material property changes relevant to structural degradation by stress corrosion cracking. In this study, stress and topography evolution were characterized during alkaline corrosion of high-purity aluminum. In situ stress measurements revealed tensile increases of the force per width (stress integrated over depth) that scale directly with the sample yield stress. Spectral analysis of the uniform dimpled surface pattern produced by corrosion showed that transient changes of its characteristic wavelength track closely with the force per width. Together, the stress and topography measurements imply that corrosion creates a plastically deformed metal layer. Tensile stress is attributed to the lattice contraction associated with metal vacancies introduced during dissolution. In agreement with this hypothesis, a vacancy diffusion model successfully predicted the time dependence and magnitude of the force response, as well as the observed scaling relation between plastic layer thickness and pattern wavelength. The driving force for vacancy formation is thought to arise from high hydrogen and low aluminum chemical potentials near the corroding surface, the latter imposed by the high dissolution potential relative to the equilibrium potential of aluminum.

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“…It should be noted that a negative E f means energetic preference for ternary element to dissolve, whereas a positive E f means that it costs energy for ternary element to dissolve. When Dy and Hf are in the dilute limit (far less than 1 at.%), their concentration can be obtained by the equation below [27,28]:…”

Section: First-principles Calculationsmentioning

confidence: 99%