Balance between strength and ductility of dilute Fe2B by high-throughput first-principles calculations

Wang, Guangchi; Jiang, Yehua; Li, Zulai; Chong, Xiaoyu; Feng, Jing

doi:10.1016/j.ceramint.2020.10.045

Cited by 21 publications

(3 citation statements)

References 55 publications

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“…Utilize the bulk modulus and shear modulus for recycling purposes. As shown in Equation ( 7) [29], solve for the Young's modulus (E) and Poisson's ratio (v) as follows:…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Investigation of the Influence of Alloy Atomic Doping on the Properties of Cu-Sn Alloys Based on First Principles

Wei,

Chen,

Xue

et al. 2024

Metals

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In order to design Cu-Sn alloys with excellent overall performance, the structural stability, mechanical properties, and electronic structure of X-doped Cu-Sn alloys were systematically calculated using first-principles calculations. The calculation results of the cohesive energy indicate that the Cu-Sn-X structures formed by X atoms (X = Ag, Ca, Cd, Mg, Ni, Zr) doping into Cu-Sn can stably exist. The Cu-Sn-Ni structure is the most stable, with a cohesive energy value of −3.84 eV. Doping of X atoms leads to a decrease in the bulk modulus, Possion’s ratio and B/G ratio. However, doping Ag and Ni atoms can improve the shear modulus, Young’s modulus, and strain energy of the dislocation. The doping of Ni has the highest enhancement on shear modulus, Young’s modulus, and strain energy of the dislocation, with respective values as follows: 63.085 GPa, 163.593 GPa, and 1.689 W/J·m−1. The analysis of electronic structure results shows that the covalent bond between Cu and X is the reason for the performance differences in Cu-Sn-X structures.

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“…Utilize the bulk modulus and shear modulus for recycling purposes. As shown in Equation ( 7) [29], solve for the Young's modulus (E) and Poisson's ratio (v) as follows:…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Investigation of the Influence of Alloy Atomic Doping on the Properties of Cu-Sn Alloys Based on First Principles

Wei,

Chen,

Xue

et al. 2024

Metals

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“…In the first method, the solid solutions of these elements are incorporated in the steel matrix for solid-solution strengthening. In the second method, these elements are combined with other elements to create compound phases, primarily borides and carbides, which serve as second-phase strengthening agents [ 3 , 4 , 5 , 6 ]. Cementite is widely used to strengthen low-, medium-, and high-carbon steels.…”

Section: Introductionmentioning

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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“…Deng et al [33] calculated its ideal strength, and stated that the failure mode of I-4/mcm Fe 2 B is dominated by shear. Most recently, the role of alloying elements in Fe 2 B were studied by us [41][42][43] and the other researchers [44]. However, it is worried to note that almost all of the available literatures focused on the Fe 2 B with a space group of I-4/mcm, while the Fe 2 B at least has four isomers.…”

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confidence: 99%

First‐principles study on stability, Debye temperature, mechanical, electronic and magnetic properties of Fe₂B compounds

Wei

Chen

Mao

et al. 2023

Int J of Quantum Chemistry

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In this work, the stability, Debye temperature, mechanical, electronic and magnetic properties of four kinds of Fe2B with the different crystal structures were investigated by first‐principles calculation, and the results of Fe2B with or without spin polarization were comparatively analyzed. It was found that spin polarization increases the thermodynamic stability and Debye temperature of T1 (ICSD NO: 30446) and T2 (42530), but reduces that of T3 (16809) and T4 (160789). Only T1 and T2 are thermodynamically stable compounds, but all of the Fe2B are mechanically stable. Ferromagnetic T1 and T2 have the largest Young's modulus, shear modulus, Vickers hardness and fracture toughness. Moreover, their Vickers hardness is much larger than that of the others. Electronic structures revealed that the larger modulus (B, E and G) of T1 and T2 originate from their stronger Fe‐Fe bonds and/or weaker elastic anisotropy. The Ms of unit cell of T3 and T4 are larger than that of T1 and T2. Thus, ferromagnetic T1 and T2 can be considered as the excellent candidates for high‐performance wear‐resistance materials and strong ferromagnetic materials with high hardness, whereas the T3 and T4 are just suitable for the application of strong ferromagnetic materials without wear.

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Balance between strength and ductility of dilute Fe2B by high-throughput first-principles calculations

Cited by 21 publications

References 55 publications

Investigation of the Influence of Alloy Atomic Doping on the Properties of Cu-Sn Alloys Based on First Principles

Investigation of the Influence of Alloy Atomic Doping on the Properties of Cu-Sn Alloys Based on First Principles

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

First‐principles study on stability, Debye temperature, mechanical, electronic and magnetic properties of Fe₂B compounds

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Balance between strength and ductility of dilute Fe2B by high-throughput first-principles calculations

Cited by 21 publications

References 55 publications

Investigation of the Influence of Alloy Atomic Doping on the Properties of Cu-Sn Alloys Based on First Principles

Investigation of the Influence of Alloy Atomic Doping on the Properties of Cu-Sn Alloys Based on First Principles

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

First‐principles study on stability, Debye temperature, mechanical, electronic and magnetic properties of Fe2B compounds

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First‐principles study on stability, Debye temperature, mechanical, electronic and magnetic properties of Fe₂B compounds