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Герасимов, С. А.; Zhikharev, A. V.; Golikov, V. A.; Lavrova, Yu. Yu.

doi:10.1023/a:1014884418895

Cited by 3 publications

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“…Nitridation is a typical surface treatment that can enhance the mechanical properties and performance of surfaces with respect to wear, fatigue, and corrosion by incorporating chemically stable nitride compounds. [1][2][3][4][5][6] Note here that contrary to nitridation, nitration is a process for introducing the nitro (NO 2 À ) group. To form a nitride compound, nitrogen should be diffused into pure bcc Fe.…”

Section: Introductionmentioning

confidence: 99%

Adsorption, dissociation, penetration, and diffusion of N2 on and in bcc Fe: first-principles calculations

Yeo

Han

Lee

2013

Phys. Chem. Chem. Phys.

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We report first-principles calculations of adsorption, dissociation, penetration, and diffusion for the complete nitridation mechanism of nitrogen molecules on a pure Fe surface (bcc, ferrite phase). The mechanism of the definite reaction path was calculated by dividing the process into four steps. We investigated various reaction paths for each step including the energy barrier based on the climb image nudged elastic band (CI-NEB) method, and the complete reaction pathway was computed as the minimum energy path (MEP). The adsorption characteristics of nitrogen (N) and molecular nitrogen (N2) indicate that nitrogen atoms and molecules are energetically favorable at the hollow sites on pure Fe(100) and (110). The dissociation of the nitrogen molecule (N2) was theoretically supported by electronic structure calculations. The penetration of nitrogen from the surface to the sub-surface has a large energy barrier compared with the other steps. The activation energy calculated for nitrogen diffusion in pure bcc Fe was in good agreement with the experimental results. Finally, we confirmed the rate-determining step for the full nitridation reaction pathway. This study provides fundamental insight into the nitridation mechanism for nitrogen molecules in pure bcc Fe.

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Section: Introductionmentioning

confidence: 99%

Adsorption, dissociation, penetration, and diffusion of N2 on and in bcc Fe: first-principles calculations

Yeo

Han

Lee

2013

Phys. Chem. Chem. Phys.

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“…[1][2][3][4][5][6][7] However, NH 3 gas nitridation is a timeconsuming process. Various research groups have investigated NH 3 nitridation techniques.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study of the ammonia nitridation rate on an Fe (100) surface: A combined density functional theory and kinetic Monte Carlo study

Yeo

et al. 2014

The Journal of Chemical Physics

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Ammonia (NH 3 ) nitridation on an Fe surface was studied by combining density functional theory (DFT) and kinetic Monte Carlo (kMC) calculations. A DFT calculation was performed to obtain the energy barriers (E b ) of the relevant elementary processes. The full mechanism of the exact reaction path was divided into five steps (adsorption, dissociation, surface migration, penetration, and diffusion) on an Fe (100) surface pre-covered with nitrogen. The energy barrier (E b ) depended on the N surface coverage. The DFT results were subsequently employed as a database for the kMC simulations. We then evaluated the NH 3 nitridation rate on the N pre-covered Fe surface. To determine the conditions necessary for a rapid NH 3 nitridation rate, the eight reaction events were considered in the kMC simulations: adsorption, desorption, dissociation, reverse dissociation, surface migration, penetration, reverse penetration, and diffusion. This study provides a real-time-scale simulation of NH 3 nitridation influenced by nitrogen surface coverage that allowed us to theoretically determine a nitrogen coverage (0.56 ML) suitable for rapid NH 3 nitridation. In this way, we were able to reveal the coverage dependence of the nitridation reaction using the combined DFT and kMC simulations.

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Hierarchical analysis of alloying element effects on gas nitriding rate of Fe alloys: A DFT, microkinetic and kMC study

et al. 2019

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Cited by 3 publications

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Adsorption, dissociation, penetration, and diffusion of N2 on and in bcc Fe: first-principles calculations

Adsorption, dissociation, penetration, and diffusion of N2 on and in bcc Fe: first-principles calculations

Theoretical study of the ammonia nitridation rate on an Fe (100) surface: A combined density functional theory and kinetic Monte Carlo study

Hierarchical analysis of alloying element effects on gas nitriding rate of Fe alloys: A DFT, microkinetic and kMC study

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