Exploring the Relationship between the Structural Characteristics and Mechanical Behavior of Multicomponent Fe-Containing Phases: Experimental Studies and First-Principles Calculations

Wang, Dongtao; Zhang, Xiaozu; Nagaumi, Hiromi; Zhang, Minghe; Zhou, Pengfei; Wang, Rui; Zhang, Bo

doi:10.3390/molecules28207141

Cited by 2 publications

(2 citation statements)

References 54 publications

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“…These findings suggest that Tian’s computational model is applicable to orthorhombic structures such as (Fe,Cr) 3 (C,B). In Wang et al’s research article, they investigated the relationship between the structural characteristics and mechanical behavior of multi-component iron-containing phases using Tian et al’s proposed model [ 30 ]. Furthermore, Zhang et al also utilized Tian’s model to calculate the hardness of (Fe, Cr) 7 C [ 31 ].…”

Section: Methodsmentioning

confidence: 99%

Elastic Properties of Alloyed Cementite M3X (M = Fe, Cr; X = C, B) Phases from First-Principle Calculations and CALPHAD Model

Huang,

Lin,

Wang

et al. 2024

Molecules

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Fe-Cr-C-B wear-resistant steels are widely used as wear-resistant alloys in harsh environments. The M3X (M = Fe, Cr; X = C, B) cementite-type material is a commonly used strengthening phase in these alloys. This study investigated the mechanical properties of cementite (Fe, Cr)3(C, B) using the first-principle density functional theory. We constructed crystal structures of (Fe, Cr)3(C, B) with different concentrations of Cr and B. The bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and hardness of the material were calculated, and a comprehensive mechanical property database based on CALPHAD modeling of the full composition was established. The optimal concentrations of the (Fe, Cr)3(C, B) phase were systematically evaluated across its entire composition range. The material exhibited the highest hardness, shear modulus, and Young’s modulus at Cr and B concentrations in the range of 70–95 at% and 40 at%, respectively, rendering it difficult to compress and relatively poor in machinability. When the B content exceeded 90 at%, and the Cr content was zero, the shear modulus and hardness were low, resulting in poor resistance to deformation, reduced stiffness, and ease of plastic processing. This study provides an effective alloying strategy for balancing the brittleness and toughness of (Fe, Cr)3(C, B) phases.

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Section: Methodsmentioning

confidence: 99%

Elastic Properties of Alloyed Cementite M3X (M = Fe, Cr; X = C, B) Phases from First-Principle Calculations and CALPHAD Model

Huang,

Lin,

Wang

et al. 2024

Molecules

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“…The bulk modulus and shear modulus of crystals were calculated using the Voigt-Reuss-Hill method. The Young's modulus and Poisson's ratio of crystals were calculated using Equations ( 1) and (2) [50][51][52]. Among them, the bulk modulus represents the resistance of the material to external homogeneous compression in the elastic regime.…”

Section: Methods and Model Of First-principles Calculationmentioning

confidence: 99%

Understanding Chromium Slag Recycling with Sintering–Ironmaking Processes: Influence of Cr2O3 on the Sinter Microstructure and Mechanical Properties of the Silico–Ferrite of Calcium and Aluminum (SFCA)

Xu,

Ma,

Liu

et al. 2024

Molecules

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Chromium slag is a solid waste of chromium salt production, which contains highly toxic Cr(VI) and significant amounts of valuable metals, such as Fe and Cr. Recycling chromium slag as a raw sintering material in sintering–ironmaking processes can simultaneously reduce toxic Cr(VI) and recover valuable metals. A micro-sintering experiment, compressive strength test, microhardness test, and first-principles calculation are performed to investigate the influence of Cr2O3 on the sintering microstructure and mechanical properties of the silico-ferrite of calcium and aluminum (SFCA) in order to understand the basis of the sintering process with chromium slag addition. The results show that the microstructure of SFCA changes from blocky to interwoven, with further increasing Cr2O3 content from 0 wt% to 3 wt%, and transforms to blocky with Cr2O3 content increasing to 5 wt%. Cr2O3 reacts with Fe2O3 to form (Fe1−xCrx)2O3 (0 ≤ x ≤ 1), which participates in forming SFCA. With the increase in Cr doping concentrations, the hardness of SFCA first decreases and then increases, and the toughness increases. When Cr2O3 content increases from 0 wt% to 3 wt%, the SFCA microhardness decreases and the compressive strength of the sintered sample increases. Further increasing Cr2O3 contents to 5 wt%, the SFCA microhardness increases, and the compressive strength of sintered sample decreases.

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Exploring the Relationship between the Structural Characteristics and Mechanical Behavior of Multicomponent Fe-Containing Phases: Experimental Studies and First-Principles Calculations

Cited by 2 publications

References 54 publications

Elastic Properties of Alloyed Cementite M3X (M = Fe, Cr; X = C, B) Phases from First-Principle Calculations and CALPHAD Model

Elastic Properties of Alloyed Cementite M3X (M = Fe, Cr; X = C, B) Phases from First-Principle Calculations and CALPHAD Model

Understanding Chromium Slag Recycling with Sintering–Ironmaking Processes: Influence of Cr2O3 on the Sinter Microstructure and Mechanical Properties of the Silico–Ferrite of Calcium and Aluminum (SFCA)

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