Molecular dynamics simulation of tensile deformation behavior of single-crystal Fe–Cr–Al before and after irradiation

Ye, Tianzhou; Wang, Zetao; Wu, Yingwei; Zhang, Jing; Chen, Ping; Wang, Mingjun; Tian, Wenxi; Su, G.H.; Qiu, Suizheng

doi:10.1557/s43578-022-00867-w

Cited by 5 publications

(5 citation statements)

References 49 publications

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“…The variation in hardness is the result of the combined effects of multiple factors, including atomic radius, interatomic charge density, and lattice defects [41]. It can be seen from Table 2 that the atomic radius of Cr is larger than that of Fe, which leads to the expansion of the lattice volume of the SFCA crystal when Cr atoms replace Fe atoms, resulting in internal defects that reduce the mechanical properties of crystals [42,43]. Further- There exists a monotonic relationship between the hardness of SFCA and the elastic constant C44: the higher the C44, the greater the hardness of SFCA [40].…”

Section: Mineral Composition Of Sintermentioning

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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Section: Mineral Composition Of Sintermentioning

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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“…When Fe metal is alloyed with Chrome (Cr) metal, it provides an increase in fatigue and wear resistance, corrosion resistance, and resistance to high temperatures [32,33]. However, to our knowledge, only a few works involve investigating the physical properties of the Fe-Cr bulk and NWs by using the computer simulation methods [34][35][36]. Byggmästar et al [34] have investigated the behavior of cylindrical [001]-oriented Fe and FeCr nanowires under uniaxial tensile strain via the molecular dynamics which utilizes both an embedded atom method (EAM) and a Tersoff-like bond order interatomic potentials.…”

Section: Introductionmentioning

confidence: 99%

“…The ultimate strength and the plastic region occur a maximum in shear deformation concerning those in tensile or compression as seen in their MD simulation results. Ye et al [36] have examined the uniaxial tensile simulations of single-crystal Fe-Cr-Al systems by utilizing the molecular dynamics and the many-body interatomic potential for Fe-Cr-Al systems. The atomistic mechanism of incipient slip of this material has also been studied by Ye et al [36].…”

Section: Introductionmentioning

confidence: 99%

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Investigation of some thermal properties of iron and chromium-based core-shell nanowires

Uzel,

Oguz,

Kart

et al. 2024

Phys. Scr.

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Fe and Cr based core-shell nanowires (CSNWs) are modeled as cylindrical structure in which the atoms are arranged in a bcc crystal structure. Two different sizes with diameters of 2.5 nm and 4.5 nm for nanowires (NWs) are created and their lengths are set as four times their diameters. Their structural and thermodynamic properties are investigated through the molecular dynamics (MD) simulation technique in the canonical (NVT) statistical ensemble implemented in the open-source Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) software package. Atomic interactions between the atoms are described by using the many body potentials based on Embedded Atom Model (EAM). The melting temperatures of the NWs have been determined by investigating the behavior of the potential energy, specific heat capacity, radial distribution function, Lindemann melting criterion, the mean square displacement, and diffusion coefficients as a variation of temperature. The same melting temperatures are acquired from all these temperature dependent physical properties for all NWs considered in this study. To the best of our knowledge, our simulation results are presented for the first time in this work and have the potential to guide experimental studies.

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“…易造成晶界的断裂 [1][2][3][4] . 因此, 研究多种元素(主要为Cr, Mo, Mn)和高压氢环境对材料性能影响的机制并在此基础上进一步提高Fe基储氢容器材料的力学性能, 是当今的重要研究方向.…”

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First principles and molecular dynamics simulations of effect of dopants on properties of high strength steel for hydrogen storage vessels

Hu,

Li,

Zhang

2024

Acta Phys. Sin.

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High-pressure gaseous hydrogen storage is an important way of hydrogen energy storage and transport at present, while high-strength steel material is one of the main materials used for hydrogen storage vessels. However, their internal doping elements and inherent defects often lead to a decrease in their mechanical properties, which reduces the pressure-bearing capacity and storage life of the vessel. At present, the influence mechanism of doping elements on the mechanical properties of high-strength steels is still unclear. This paper, therefore, applies a first-principles approach to study the influence of elemental doping (Cr, Mn, Mo, As, Sb, Bi, Sn, Pb) on the mechanical properties of Fe single crystals and Fe-C systems. Results show that Mn doping among the above elements increases the elastic modulus, bulk modulus and shear modulus compared with that of pure Fe, while the remaining elements decrease them, with the non-transition metal elements having a greater effect on the three moduli than the transition metal elements. Electronic structure analysis shows that the transition metal elements have better compatibility with the Fe lattice. Molecular dynamics results further show that the injection of H atoms significantly disrupts the lattice ordering of the Fe polycrystalline doped system with C, Cr, and Mn elements, while the doping of Cr elements can significantly enhance the dislocation density of the system. In summary, this paper explores the effects of doping elements on the mechanical properties of single-crystal and polycrystalline Fe, which is of strong guiding significance for the mechanistic study of the effects of doping and defects on the strength of Fe-based materials.

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Molecular dynamics simulation of tensile deformation behavior of single-crystal Fe–Cr–Al before and after irradiation

Cited by 5 publications

References 49 publications

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)

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)

Investigation of some thermal properties of iron and chromium-based core-shell nanowires

First principles and molecular dynamics simulations of effect of dopants on properties of high strength steel for hydrogen storage vessels

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