First-Principles Study of Phase Stability and Solubility in Fe-RE (Y, La, Ce) Alloys

Gao, Xueyun; Ren, Huiping; Li, Yiming; Wang, Haiyan

doi:10.1016/s1875-5372(18)30026-2

Cited by 7 publications

(2 citation statements)

References 31 publications

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“…The Fe-Cr-N supercell in Figure 10 Cr atom (Fe7Cr0.8N1Ce0.2 in Figure 11(c)). Because the solubility of Ce is very low (no more than 3 at.-%) in solid solutions [36], a quantum mechanical version of the virtual crystal approximation [37,38] can be used to build the supercells. That is, some of the solvent atoms (Fe/Cr) were randomly substituted by Ce atoms to obtain an alloy of Fe-Cr-N-Ce, such as Fe0.93Ce0.07, which is shown in Figure 11(a).…”

Section: Model Building and Optimizationmentioning

confidence: 99%

“…The Fe–Cr–N supercell in Figure 10(a) has three types of substitutional locations for Ce, replacing Fe atoms in the vertex position (Fe6.8Cr1N1Ce0.2 in Figure 11(a)), replacing Fe atoms in the centre (Fe6.8Cr1N1Ce Ⅱ 0.2 in Figure 11(b)), or replacing the Cr atom (Fe7Cr0.8N1Ce0.2 in Figure 11(c)). Because the solubility of Ce is very low (no more than 3 at.-%) in solid solutions [36], a quantum mechanical version of the virtual crystal approximation [37,38] can be used to build the supercells. That is, some of the solvent atoms (Fe/Cr) were randomly substituted by Ce atoms to obtain an alloy of Fe–Cr–N–Ce, such as Fe0.93Ce0.07, which is shown in Figure 11(a).…”

Section: First-principles Calculationsmentioning

confidence: 99%

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Acceleration effects of rare earths on salt bath nitriding: diffusion kinetics and first-principles calculations

Zhang

Zhang³

et al. 2020

Surface Engineering

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Nitriding can improve the surface hardness and wear resistance of metals, and rare earths can speed up this process. To study the mechanism of rare earths promoting salt bath nitriding, GX-8 steel was nitrided at different temperatures in two salt baths with and without rare earth Ce. First, structures and depths of the nitrided layers were investigated by microscopic observation, X-ray diffraction, GD-OES and microhardness tests. Then, the diffusion kinetics were calculated, and the atomic mechanisms of rare earth-assisted nitriding were studied by first principles. The kinetics calculations show that after adding Ce to the salt baths, the diffusion activation energy decreases, whereas the decomposition rate of active nitrogen atoms increases. The firstprinciples results indicate that Ce increases the energy and volume of the supercell of Fe-Cr alloy with N interstitial dissolution and reduces the stability of the supercell. These results demonstrate rare earths can accelerate nitriding at the atomic level.

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Section: Model Building and Optimizationmentioning

confidence: 99%

Section: First-principles Calculationsmentioning

confidence: 99%

Acceleration effects of rare earths on salt bath nitriding: diffusion kinetics and first-principles calculations

Zhang

Zhang³

et al. 2020

Surface Engineering

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The Effects of Microstructure Refinement and Coincidence Site Lattice Boundaries on the Plasticity of FeCrAlY Alloys

Cao

Jiang

et al. 2022

steel research int.

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FeCrAlY alloys are widely used as thin‐gauge catalyst carriers for automotive exhaust gas purification. However, they exhibit low ductility due to coarse Fe–Y phases in the alloys, which decreases the carrier yield. To improve the plasticity of the alloys, a novel method for fabricating FeCrAlY alloys using twin‐roll strip casting (TRSC) is proposed. It is found that the plasticity of the FeCrAlY alloy is significantly improved by TRSC compared to conventional ingot casting. Then, to understand the mechanism of plasticity improvement, the microstructures of the alloys are investigated. The Fe–Y phases and grains are significantly refined by TRSC due to its characteristics of subrapid solidification. In addition, the TRSC samples produce several low‐Σ coincidence site lattice (CSL) boundaries, and some of these CSL grain boundaries are inherited by the cold‐rolled sheets. The impact characteristic of steel liquid in the TRSC is the major reason for the formation of CSL grain boundaries. The finer microstructure and greater number of low‐Σ CSL boundaries in the TRSC samples result in strong resistance to fracture, which improves the plasticity of the FeCrAl alloys.

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Size Effects on Dissolution Kinetics of Y-Enriched Precipitates in FeCrAlY Alloys During High-Temperature Oxidation

Cao

Cui

et al. 2022

Metall Mater Trans B

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First-Principles Study of Phase Stability and Solubility in Fe-RE (Y, La, Ce) Alloys

Cited by 7 publications

References 31 publications

Acceleration effects of rare earths on salt bath nitriding: diffusion kinetics and first-principles calculations

Acceleration effects of rare earths on salt bath nitriding: diffusion kinetics and first-principles calculations

The Effects of Microstructure Refinement and Coincidence Site Lattice Boundaries on the Plasticity of FeCrAlY Alloys

Size Effects on Dissolution Kinetics of Y-Enriched Precipitates in FeCrAlY Alloys During High-Temperature Oxidation

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