Vacancy mechanism of oxygen diffusivity in bcc Fe: A first-principles study

Shang, Shun‐Li; Fang, Hua; Wang, J.; Guo, Cuiping; Wang, Y.; Jablonski, Paul D.; Du, Yong; Liu, Zhe

doi:10.1016/j.corsci.2014.02.009

Cited by 62 publications

(42 citation statements)

References 69 publications

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“…where with G PS as the Gibbs energy for the perfect state (PS) without a vacancy, G IS the Gibbs energy for the initial state (IS) with one vacancy, and N the total number of atoms within the PS supercell. The jump frequency w of the migrating atom can be calculated according to Eyring's reaction rate theory [40] with details given in [2,43],…”

Section: Self-diffusion Coefficient and First-principles Thermodynamicsmentioning

confidence: 99%

“…The simplified form of Eyring's reaction rate theory is Eq. (9), where the inputs are only the Gibbs energies (G TS and G IS ) without the complex frequency terms [2]. 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 10 Eqs.…”

Section: Self-diffusion Coefficient and First-principles Thermodynamicsmentioning

confidence: 99%

“…As a consequence, diffusion regulates a vast number of materials properties and phenomena during materials synthesis and when a material is in-service, for example, mass transfer, materials ductility, composition segregation, phase transitions, oxidation, corrosion, creep, fatigue, and fracture. The thermally activated process of diffusion can be described by a migrating atom passing through an energy barrier from a local energy minimum site to an adjacent vacant site [2], with the decisive role being vacancy formation and migration energies/enthalpies ( and , respectively) for substitutional solutions and the present focus of pure elements [1,3].…”

Section: Introductionmentioning

confidence: 99%

“…(1) and (2). For example, the vacancy formation Gibbs energies of Al and Cu as a function of temperature, ), were studied in Neugebauer's group [4,23].…”

Section: Introductionmentioning

confidence: 99%

“…For example, the vacancy formation Gibbs energies of Al and Cu as a function of temperature, ), were studied in Neugebauer's group [4,23]. We developed approaches for predicting the self and impurity diffusion coefficients in Al, Cu, Fe, Mg, Ni, and Ti alloys with bcc, fcc, or hcp structure based on the vacancy-mediated diffusion mechanism [2,8,[25][26][27][28][29][30][31][32][33][34],…”

Section: Introductionmentioning

confidence: 99%

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A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients

et al. 2016

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A vast number of materials properties and phenomena are regulated by diffusion. However, diffusion coefficients from experiments and calculations are far from complete. Here, we report a compilation of vacancy formation energies ( ), vacancy migration energies ( ), vacancy activation energies ( ), vacancy concentrations (C Va ), and vacancy-mediated self-diffusion coefficients (D Va ) as a function of temperature for 82 pure elements in bcc, fcc, and hcp structures by means of a comprehensive first-principles study. We assess the accuracy of four exchange-correlation (X-C) functionals for first-principles calculations, including the local density approximation (LDA), two generalized gradient approximations (PW91 and PBE), andPBEsol  the focus of the present work. To gain temperature-dependent diffusion properties, transition state structure searches are performed by the climbing image nudged elastic band

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Section: Self-diffusion Coefficient and First-principles Thermodynamicsmentioning

confidence: 99%

Section: Self-diffusion Coefficient and First-principles Thermodynamicsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…(1) and (2). For example, the vacancy formation Gibbs energies of Al and Cu as a function of temperature, ), were studied in Neugebauer's group [4,23].…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients

et al. 2016

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Molecular dynamics study of corrosion behavior of iron with vacancies exposed to lead‐bismuth eutectic

Chen

et al. 2022

Materials & Corrosion

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Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice

Mastrikov

Sokolov

Kotomin

et al. 2018

Physica Status Solidi (b)

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Small yttrium and oxygen complexes in the body‐centred cubic (bcc) iron matrix are modeled by performing density functional theory (DFT) calculations. The interaction between Y and O in isolated molecule, rock‐salt crystal is compared with that in Y/O, Y/2O, 2Y/O clusters within the bcc iron matrix. Interaction energies and electron charge redistribution are also analyzed. Among the clusters, the most stable ones are analyzed further. It is shown that chemical bonding in YO molecule and crystal is significantly stronger than in the host matrix and the main interaction in the matrix occurs with nearby Fe atoms.

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Vacancy mechanism of oxygen diffusivity in bcc Fe: A first-principles study

Cited by 62 publications

References 69 publications

A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients

A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients

Molecular dynamics study of corrosion behavior of iron with vacancies exposed to lead‐bismuth eutectic

Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice

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