Hydrogen in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>-iron: Stress and diffusion

Montero, Javier Sánchez; Fullea, J.; Andrade, Carmen; Andrés, Pedro

doi:10.1103/physrevb.78.014113

Cited by 81 publications

(71 citation statements)

References 29 publications

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“…These include: (1) DE ¼ 0.68 eV. These results compare well with previous DFT studies [65,[77][78][79][80]. The diffusion barriers are summarized in Table 1.…”

Section: Correlated Hydrogen and Vacancy Diffusion In Fesupporting

confidence: 77%

“…We furthermore did not correct the migration barriers for quantum mechanical contributions such as the zero point energy which significantly alter the migration energy of hydrogen [77,78] or finite temperature corrections such as spin fluctuations but obtained the migration energies from a zero-temperature analysis based on a classical Born-Oppenheimer separation of nuclear and electronic degrees of freedom.…”

Section: Correlated Hydrogen and Vacancy Diffusion In Fementioning

confidence: 99%

See 1 more Smart Citation

From electrons to materials

Hammerschmidt

Rogal

Drautz

2011

Physica Status Solidi (b)

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In this article, we discuss how microstructural length and time scales may be reached in atomistic simulations. We bridge from electronic properties to properties of materials by employing a systematic coarse graining of the electronic structure to effective interatomic interactions. In combination with extended time scale simulations the elementary processes of microstructural evolution may then be described. We present our approach to the derivation of tight-binding models from density functional theory, the characterization of the interatomic interaction using bond-order potentials and extended time scale simulations based on adaptive kinetic Monte Carlo. Applications to structural stability in iron, internal interfaces in tungsten and hydrogen diffusion in iron are discussed briefly and relate our approach to Manfred Fähnle's work.

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“…These include: (1) DE ¼ 0.68 eV. These results compare well with previous DFT studies [65,[77][78][79][80]. The diffusion barriers are summarized in Table 1.…”

Section: Correlated Hydrogen and Vacancy Diffusion In Fesupporting

confidence: 77%

Section: Correlated Hydrogen and Vacancy Diffusion In Fementioning

confidence: 99%

From electrons to materials

Hammerschmidt

Rogal

Drautz

2011

Physica Status Solidi (b)

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“…The most stable interstitial sites for dilute hydrogen in bcc iron are the tetrahedral sites (T-sites) [53][54][55] Fig. 3 (see text for a detailed description).…”

Section: A Bulk Phasesmentioning

confidence: 99%

First-principles investigation of hydrogen interaction with TiC precipitates inα-Fe

et al. 2016

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A correct description of hydrogen diffusion and trapping is the prerequisite for an understanding of the phenomenon of hydrogen embrittlement. In this study, we carried out extensive first-principles calculations based on density functional theory to investigate the interaction of H with TiC precipitates that are assumed to be efficient trapping agents mitigating HE in advanced high-strength steels. We found that there exists a large variety of possible trapping sites for H associated with different types of interfaces between the TiC particle and the Fe matrix, with misfit dislocations and other defects at these interfaces, and with carbon vacancies in TiC. The most efficient trapping by more than 1 eV occurs at carbon vacancies in the interior of TiC particles. However, these traps are difficult to populate at ambient temperatures since the energy barrier for H entering the particles is high. H trapping at the semicoherent interfaces between the TiC particles and the Fe matrix is moderate, ranging from 0.3 to 0.5 eV. However, a sufficiently large concentration of the carbide particles can significantly reduce the amount of H segregated at dislocation cores in the Fe matrix. A systematic comparison of the obtained theoretical results with available experimental observations reveals a consistent picture of hydrogen trapping at the TiC particles that is expected to be qualitatively valid also for other carbide precipitates with the rock-salt crystal structure.

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“…In all cases it is achieved very smaller values, around 50 MPam0.5 or less than the nominal ones. This means that the damage tolerance is reduced dramatically by the media, because when the crack grows up by stress corrosion cracking, the fracture toughness can be reduced around 40% by the hydrogen effect [11][12][13]. This reduction indicates the need to reconsider the crack depth needed to develop a brittle failure in the case of corroding high strength steels and therefore, to reduce the expected damage tolerance of these steels when they develop cracks by stress corrosion.…”

Section: Discussionmentioning

confidence: 99%