The effects of metalloid elements (P, C, B) on the properties of Co-based amorphous alloys studied by ab initio molecular dynamics simulations

Jiang, Jiawei; Li, Qiang; Duan, Haiming

doi:10.1016/j.commatsci.2016.12.042

Cited by 10 publications

(3 citation statements)

References 24 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Meanwhile, the liquid-glass transition may arise from a synergistic process involving enhanced local topological order and cluster formation. [16,28,29] Furthermore, a minor sub-peak is observed on the left shoulder of the first peak in the PDF curve. It is crucial to emphasize that this sub-peak does not indicate crystallization of the structure; instead, it arises due to inconsistencies in the positions of g Fe−B (r), g Fe−C (r), and g Fe−Fe (r).…”

Section: Cu Kαmentioning

confidence: 93%

Effect of Y element on atomic structure, glass forming ability, and magnetic properties of FeBC alloy

Xiao 肖,

Ding 丁,

Li 李

et al. 2024

Chinese Phys. B

View full text Add to dashboard Cite

The atomic structure of amorphous alloys plays a crucial role in determining both their glassforming ability and magnetic properties. In this study, we investigate the influence of adding the Y element on the glass-forming ability and magnetic properties of Fe86-xYxB7C7 (x=0, 5, 10 at.%) amorphous alloys via both experiments and ab initio molecular dynamics simulations. Furthermore, we explore the correlation between local atomic structures and properties. Our results demonstrate that an increased Y content in the alloys leads to a higher proportion of icosahedral clusters, which can potentially enhance both glass-forming ability and thermal stability. These findings have been experimentally validated. The analysis of the electron energy density and magnetic moment of the alloy reveals that the addition of Y leads to hybridization between Y-4d and Fe-3d orbitals, resulting in a reduction in ferromagnetic coupling between Fe atoms. This subsequently reduces the magnetic moment of Fe atoms as well as the total magnetic moment of the system, which is consistent with experimental results. The results could help understand the relationship between atomic structure and magnetic property, and providing valuable insights for enhancing the performance of metallic glasses in industrial applications.

show abstract

Section: Cu Kαmentioning

confidence: 93%

Effect of Y element on atomic structure, glass forming ability, and magnetic properties of FeBC alloy

Xiao 肖,

Ding 丁,

Li 李

et al. 2024

Chinese Phys. B

View full text Add to dashboard Cite

show abstract

“…B原子为中心的主要Voronoi多面体类型是 0, 3, 6, 0 , 0, 线的上升变得缓慢, 称之为"笼子效应" [36] . 此阶段 Pang等 [8] 在 Fe 43 Cr 16 Mo 16 C 15 B 10 合金中分别用 C和P替代原子质量分数为5%的B元素, 合金的临界直径由2.7 mm分别减小至1.2和2.2 mm; Shen等 [9] 研究表明, 用原子质量分数为2.5%的 Si元素替代Fe 77 Ga 3 P 12 C 4 B 4 合金中的P元素, 合金的临界直径由0.025 mm提高至2.5 mm. 总磁矩的变化可以通过磁价理论进行解释, 根据磁价理论 [37] , 体系的总磁矩与组元的磁价成正比.…”

Section: 局域原子结构的表征参数unclassified

Mechanism analysis of metalloid elements affecting amorphous forming ability and magnetic properties of Co-Y-B alloy

Ma¹,

Hao²,

Wang³

et al. 2022

Acta Phys. Sin.

View full text Add to dashboard Cite

Co-based metallic glasses (MGs) are a new class of soft magnetic materials, which have promising application value in high-frequency fields due to their high magnetic permeability and low coercivity. However, these kinds of MGs have poor glass-formation ability (GFA) and relatively low saturated magnetic flux density, so their application scope is limited. The atomic size of metalloid elements M (B, C, Si, and P) is small, which can easily enter the gap between atoms, and there is a relatively large negative enthalpy of mixing between metalloid elements and metal elements. Therefore, alloying with metalloid elements M is an effective method to improve the GFA while maintaining superior soft magnetic properties for Co-based MGs. In this paper, the formation process of Co72Y3B15M10 (M=B, C, Si, P) MGs was simulated by ab initio molecular dynamics (AIMD) methods, and the effects of the addition of metalloid elements M (C, Si, P) on the GFA and magnetic properties of Co-Y-B MGs have been investigated. It is devoted to analyzing the relationship between local atomic structures and properties from different perspectives at the atomic level. According to the results of the characterization parameters of local atomic structures (pair distribution function, coordination numbers, chemical short-range order, Voronoi polyhedron index, local five-fold symmetry, and mean square displacement), it is found that the GFA of the four alloys is different due to their different local atomic structures. Co72Y3B15C10 and Co72Y3B15P10 alloys possess a higher fraction of prism structures, and the solute segregation between B/C-C and B/P-P atoms is weak, resulting in the higher atomic diffusivity in the supercooled state (1100 K), and hence weaken the GFA of the alloys. The Co72Y3B15Si10 alloy has a higher fraction of icosahedral-like structures, the stronger attraction between Co-Si atoms and solute segregation between B/Si-Si atoms reduce the atomic diffusivity in the supercooled state, whilst improving the thermal stability of alloy melts, stability of the local atomic structures, and the degree of five-fold symmetry, thereby increasing the GFA. Based on the analysis of the local atomic structures, it is speculated that the addition of Si is beneficial for enhancing the GFA, while the addition of C or P will reduce the GFA, that is, the GFA of the four alloys decreases in the order of Co72Y3B15Si10 > Co72Y3B25 > Co72Y3B15P10 > Co72Y3B15C10. In terms of magnetic properties, with metalloid elements M addition, the total magnetic moment of Co72Y3B15M10 (M=B, C, Si, P) alloys decreases as follows Co72Y3B25 > Co72Y3B15Si10 > Co72Y3B15C10 > Co72Y3B15P10. The stronger p-d orbital hybridization between Co-Si atoms enhances the ferromagnetic exchange interaction, leading to the total magnetic moment less affected by Si addition.

show abstract

“…On the other hand, it is expected to clarify explicit structural feature and magnetic property in these alloys in view of atomic scale by using the theoretical simulation 11–15 . It has been explained theoretically that the excellent magnetic properties of Fe 76 Si 9 B 10 P 5 metallic glass originate from structural characters that B/P centered clusters surrounded by high coordinated Fe atoms and sparse Si-rich regions 11 .…”

Section: Introductionmentioning

confidence: 99%

Structural, magnetic, and electronic properties of Fe82Si4B10P4 metallic glass

Chen

Dong

Zhou

et al. 2018

Sci Rep

View full text Add to dashboard Cite

The structural, magnetic, and electronic properties of Fe82Si4B10P4 metallic glass were systemically investigated by theoretical simulations. Strong atomic interaction between Fe and metalloid atoms can be observed, while the direct metalloid-metalloid atomic bonds are rare due to the solute-solute avoidance effect. The calculated value of saturation magnetic flux density (BS) is ~1.65 T, approaching to experimental result, which is contributed by not only the electron exchange between Fe and metalloid atoms, but also the p-d orbital hybridization of Fe atoms. Moreover, Fe atoms with neighboring P atom behaving larger magnetic moments reveals the important role of P element for promoting the BS value. The potential correlation between magnetic behaviors and the local atomic packing in this study sheds some light on the structural origin of the soft magnetic properties and, thereby the theoretical guidance for the development of new soft-magnetic metallic glasses.

show abstract

The effects of metalloid elements (P, C, B) on the properties of Co-based amorphous alloys studied by ab initio molecular dynamics simulations

Cited by 10 publications

References 24 publications

Effect of Y element on atomic structure, glass forming ability, and magnetic properties of FeBC alloy

Effect of Y element on atomic structure, glass forming ability, and magnetic properties of FeBC alloy

Mechanism analysis of metalloid elements affecting amorphous forming ability and magnetic properties of Co-Y-B alloy

Structural, magnetic, and electronic properties of Fe82Si4B10P4 metallic glass

Contact Info

Product

Resources

About