Investigation of the dissolution and diffusion properties of interstitial oxygen at grain boundaries in body-centered-cubic iron by the first-principles study

Liu, Zhijie; Zhang, Yange; Li, Xiangyan; Wu, Xue-Bing; Liu, Changsong; Kong, Xiang-Shan; Chen, Yao

doi:10.1039/d1ra00367d

Cited by 9 publications

(8 citation statements)

References 39 publications

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“…Moreover, the solution energies of O atoms in the near-Fe(110) surface region are generally higher than those in the near-Fe(100) surface region, indicating that O atoms dissolve in the near-Fe(110) region more hardly than in the near-Fe(100) region. The black horizontal dash line indicates the solution energy (−1.20 eV [15,16,22] ) of an interstitial O atom at octahedron position in bulk.…”

Section: The Effects Of Oxygen Coverage On Oxidation Corrosionmentioning

confidence: 99%

“…[17] However, they are easily trapped by vacancy defects and grain boundaries, which also slow down the diffusion of oxygen. [20][21][22] Besides, the effects of alloying atoms on the solution and diffusion of oxygen are also explored in Fe-based alloys. [21,23] The bond order analysis potential of the Fe-O system has been proposed to reproduce the fundamental properties of the Wustite and the energetics of oxygen atoms in α-iron.…”

Section: Introductionmentioning

confidence: 99%

“…Solution energies of interstitial O atoms in near-surface with different surface coverage of O atoms on Fe (100) (a) and Fe (110) (b), respectively. The black horizontal dash line indicates the solution energy (−1.20 eV[15,16,22] ) of an interstitial O atom at octahedron position in bulk.…”

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confidence: 99%

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Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study

Ye¹,

Lei²,

Zhang³

et al. 2022

Chinese Phys. B

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Oxidation corrosion of steels usually occurs in contact with the oxygen-contained environment, which is accelerated by high oxygen concentration and irradiation. The oxidation mechanism of steels is investigated by the adsorption/solution of oxygen atoms on/under body-centered-cubic (bcc) iron surfaces, and diffusion of oxygen atoms on the surface and in the near-surface region. Energetic results indicate that oxygen atoms prefer to adsorb at hollow and long-bridge positions on the Fe(100) and (110) surfaces, respectively. As the coverage of oxygen atoms increases, oxygen atoms would repel each other and gradually dissolve in the near-surface and bulk region. As vacancies exist, oxygen atoms are attracted by vacancies, especially in the near-surface and bulk region. Dynamic results indicate that the diffusion of O atoms on surfaces is easier than that into near-surface, which is affected by oxygen coverage and vacancies. Moreover, the effects of oxygen concentration and irradiation on oxygen density in the near-surface and bulk region are estimated by the McLean’s model with a simple hypothesis.

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Section: The Effects Of Oxygen Coverage On Oxidation Corrosionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study

Ye¹,

Lei²,

Zhang³

et al. 2022

Chinese Phys. B

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“…Based on atomistic calculations, Shang et al investigated the diffusivity of interstitial O in bcc-Fe with and without a vacancy, and found that O in the octahedral interstice is always energetically favorable [25]. By investigating the solution and diffusion properties of O atoms at different Fe-GBs, Liu found that GBs could attract interstitial O and hinder O diffusion, and vacancies in GBs could accelerate diffusion of O atoms [26]. Additionally, the orientation of the surface and the concentration of O could also affect the adsorption of O atoms on the Fe surface and the oxidation corrosion [27].…”

Section: Introductionmentioning

confidence: 99%

“…Herein, atomistic simulations based on first-principles calculations were conducted to explore the influence of alloying elements on the solution and diffusion of O at GBs in bcc-Fe based structural materials. Based on our previous work [26], the Fe-GB of Σ5(310), having a stronger attraction of O than Σ3(111)/ [110], was chosen to explore the effects of three typical alloying elements (Si, Cr, Mo) on the solution and diffusion behaviors of O in the GB. Firstly, the segregation energies of alloying atoms near the GB were calculated to find their stable sites at the GB.…”

Section: Introductionmentioning

confidence: 99%

Effects of Alloying Elements on the Solution and Diffusion of Oxygen at Iron Grain Boundary Investigated by First-Principles Study

Zhang

Lei

et al. 2023

Metals

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The effects of alloying elements (Si, Cr, Mo) on the solution and diffusion of oxygen (O) atoms at the grain boundary of iron (Fe) Σ5(310)/[001] are investigated by the simulations of ab initio density functional theory (DFT). It is found that Si, Mo and Cr prefer to segregate to the grain boundary, and further affect the solution and diffusion of O atoms at Fe grain boundaries. The segregated Cr promotes the solution of O, while Si and Mo inhibit the solution of O at the grain boundary. Meanwhile, Cr and Si accelerate the diffusion of O, and Mo retards the diffusion of O in the grain boundary. Further analysis indicates that the effects are closely related to the interactions between the alloying elements and O atoms, which are determined by the competition between the distortion of local structure and the charge transfer between local atoms. Finally, the effects of alloying elements on the O concentration distribution near the grain boundary are explored by employing the Langmuir–McLean models. This work not only provides insights into the effects of alloying elements on the solution and diffusion of O at grain boundaries, but also provides parameters of the atomic interactions for the initial oxidation simulation on a large scale, which relates to the growth of oxide in polycrystalline systems with various grain sizes at experimental temperatures.

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Oxygen Adsorption, Absorption and Diffusion in FeCrNi Medium Entropy Alloy: An Ab Initio Study

Khalid,

Li,

Liu

et al. 2024

ChemPhysChem

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Despite tremendous efforts to understand interstitial diffusion in bulk alloys, a clear understanding of the principal elemental effect on surface interstitial diffusion is still lacking. In this study, a first‐principles approach is employed to study oxygen interstitial diffusion in FeCrNi medium entropy alloy (MEA) based on principal element content at various subsurface sites. Oxygen adsorption energy on surfaces, solution energy at interstitial sites, and activation energy for oxygen permeation are calculated. The adsorption energy for oxygen cohesion to all investigated surfaces was lowest for the sites containing Cr, suggesting a positive effect of Cr in producing a chromium oxide scale. In addition, we have calculated the contribution of the principal element to the stability of the interstitial sites and the activation energy to diffuse between them. This work provides insights into the formation of chromium scaling based on oxygen adsorption and permeation, with potential implications in the design of oxidation‐resistant surfaces for high‐temperature applications.

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Investigation of the dissolution and diffusion properties of interstitial oxygen at grain boundaries in body-centered-cubic iron by the first-principles study

Abstract: Oxygen atoms prefer to segregate to grain boundaries (2/2′). They segregate to Σ3〈110〉(111) with low energy barrier, but concentrate at the transition region of Σ5〈001〉(310) due to high energy barrier. They diffuse in grain boundaries (3/3′) more than in bulk (1/1′).

Cited by 9 publications

References 39 publications

Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study

Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study

Effects of Alloying Elements on the Solution and Diffusion of Oxygen at Iron Grain Boundary Investigated by First-Principles Study

Oxygen Adsorption, Absorption and Diffusion in FeCrNi Medium Entropy Alloy: An Ab Initio Study

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