TiN inducing ferrite nucleation based on the bcc-Fe/TiN interfaces formation at atomic scale by first-principles calculation

Yuan, Xinghu; Xiao, Yuanyou; Wang, Guocheng; Zhang, Lifeng

doi:10.1016/j.commatsci.2021.110570

Cited by 29 publications

(3 citation statements)

References 59 publications

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“…When ∆U is close to 0, no dissociation reaction would occur [45]. To determine the dominant crystalline surfaces of the steel and inclusions, the minimum surface energy principle was utilized, with α-Fe(110) [46], Al 2 O 3 (0001) [47], MgO(100) [48], and Ce 2 O 3 (0001) [49] identified as the respective surfaces. Surface convergence tests on slab models were performed to ensure sufficient atomic layer thickness and representative bulk material properties, with a 15 Å thick vacuum layer employed to neutralize the interaction of the terminal atoms.…”

Section: Analysis Of Inclusions For Pitting Corrosion Resistance Base...mentioning

confidence: 99%

Effect of Mg-Ce Treatment on Inclusion Characteristics and Pitting Corrosion Behavior in EH420 Marine Steel

Guo

Liu

Wang

et al. 2023

Metals

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Reasonable regulation of nonmetallic inclusions in steel can significantly improve its strength, toughness, and corrosion resistance. In this paper, EH420 marine steel was treated with Mg, Ce, and Mg-Ce to modify the inclusions. The effects of different treatments on the morphology, composition, size distribution, induced intragranular ferrite (IGF) nucleation, and pitting resistance of inclusions were systematically analyzed using various methods. The results show that the Mg-Ce composite treatment can modify irregular MgAl2O4 inclusions into spherical Mg-Ce-O composite inclusions and MgO-dominated inclusions. The density of inclusions is increased from 74.8/mm2 to 186.0/mm2, and the average size of inclusions is decreased from 2.60 μm to 1.07 μm. The Mg-Ce-O composite inclusions are effective inclusions for inducing IGF. Furthermore, the pitting potential is increased from −503 mV to −487 mV, and the corrosion rate is decreased. The order of average electronic work function is ΦMgO < ΦCe2O3 < Φα-Fe < ΦAl2O3. Ce2O3 is hard to induce pitting corrosion due to its similar electronic work function to the steel matrix. Thus, the Mg-Ce composite treatment is better than that for Mg and Ce treatment alone, and has better application prospects.

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Section: Analysis Of Inclusions For Pitting Corrosion Resistance Base...mentioning

confidence: 99%

Effect of Mg-Ce Treatment on Inclusion Characteristics and Pitting Corrosion Behavior in EH420 Marine Steel

Guo

Liu

Wang

et al. 2023

Metals

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“…It was reported that TiN particles precipitated during steel solidification hindered the growth of the austenite grain by pinning at the grain boundary of austenites [7] and inducing the nucleation of Afs [8][9][10][11]. Titanium oxides [12][13][14][15], magnesium oxides [16][17][18], and zirconium oxides [19][20][21][22] in steels owing to the low misfit with ferrites were widely investigated.…”

Section: Introductionmentioning

confidence: 99%

Effect of Zr addition on toughness in the simulated heat-affected zone of high-titanium low-alloy steels

Yao

Liu

Zhang

2023

Ironmaking & Steelmaking

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The effect of Zr addition on the impact energy at −20°C, the microstructure, and inclusions of hightitanium low-alloy steels in the simulated heat-affected zone was investigated. The impact energy of the steel without Zr addition was 25.7 J and increased to 242.9 J for the steel with the addition of 80 ppm Zr. When the heat input was 300 kJ cm−1, the impact energy of the steel without Zr addition was 17.5 J and increased to 140.9 J for the steel with 80 ppm Zr, the nucleation potential of AFs increased from 24.4 /mm2 to 76.7 /mm −2 , and the average nucleation potential of inclusions decreased from 2.02 to 1.67. The grain refinement by the formation of acicular ferrites stemmed from the increase of 1-3 μm Al-Ti-Zr-O inclusions was responsible for the toughness improvement in CGHAZ of the Zr-bearing steel.

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“…Yang et al studied the ferrite/TiC interface and found that C termination promotes ferrite heterogeneous nucleation stronger than Ti termination. Yuan et al simulated the evolution behavior of the aggregation of Fe atoms on the TiN surface and found that Fe atoms and TiN substrate can form the surface structure of Fe(100)/TiN(100). However, there is no good control to efficiently use titanium oxide inclusions to promote IAF heterogeneous nucleation.…”

Section: Introductionmentioning

confidence: 99%

Modeling Interfacial Evolutions at Atomistic Scale in the Process of Titanium Oxide Inducing Ferrite Nucleation in Steels

Yuan

Wang

2022

Crystal Growth & Design

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First-principles calculation and Bramfitt misfit theory are employed to investigate the interface evolution between the precipitated titanium oxide inclusions and forming ferrite in steels. The results showed that there are nine possible stacking sites (Ti–O-1, Ti–O-2, Ti–O-3, Ti–Ti-1, Ti–Ti-2, Ti–Ti-3, O–Ti-1, O–Ti-2, and O–Ti-3) for the Fe(110)/Ti2O3(001) interface and three stacking sites (O-1, Ti-1, and Ti-2) for Fe(100)/TiO2(110). Among them, Ti–O-1, Ti–Ti-1, and O–Ti-3 are stable interfaces, while Ti–O-2, Ti–O-3, Ti–Ti-2, Ti–Ti-3, O–Ti-1, and O–Ti-2 are metastable interfaces, which have a tendency to transform into stable interfaces in the Fe(110)/Ti2O3(001) system. The Ti–O-1 interface has the largest adhesion work and the lowest interface energy value in all stable interfaces of Fe(110)/Ti2O3(001), which leads to the maximum possibility of ferrite nucleation on the Ti2O3 surface. Although all interfaces are stable in the Fe(100)/TiO2(110) system, they have negative adhesion work and quite large interface energy values, causing the fact that TiO2 inclusion cannot promote ferrite nucleation. When ferrite nucleates on the Ti–O terminal Ti2O3(001) surface, it preferentially forms the Ti–O-3 interface and then transforms into the Ti–O-1 interface with increasing Fe atoms. Furthermore, the substitution and vacancy formation energy of Mn-doped Ti2O3 show that Ti2O3 inclusions can absorb Mn atoms in the form of occupying Ti atom vacancies.

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TiN inducing ferrite nucleation based on the bcc-Fe/TiN interfaces formation at atomic scale by first-principles calculation

Cited by 29 publications

References 59 publications

Effect of Mg-Ce Treatment on Inclusion Characteristics and Pitting Corrosion Behavior in EH420 Marine Steel

Effect of Mg-Ce Treatment on Inclusion Characteristics and Pitting Corrosion Behavior in EH420 Marine Steel

Effect of Zr addition on toughness in the simulated heat-affected zone of high-titanium low-alloy steels

Modeling Interfacial Evolutions at Atomistic Scale in the Process of Titanium Oxide Inducing Ferrite Nucleation in Steels

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