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摘要

本文采用第一性原理分子动力学( ab initiomolecular dynamics, AIMD)方法模拟了Co ₇₂Y ₃B ₁₅M ₁₀(M = B, C, Si, P) 合金形成非晶的过程, 探究添加类金属元素C, Si, P对Co基Co-Y-B合金非晶形成能力(glass-formingability, GFA)和磁性能的影响, 着重从原子层面分析了局域原子结构与性能的关联. 计算的局域原子结构表征参数有对分布函数、配位数、化学短程序、Voronoi多面体指数、局域五次对称性和均方位移. 结果表明, 4种合金不同的局域原子结构特征造成其GFA的差异. Co ₇₂Y ₃B ₁₅C ₁₀和Co ₇₂Y ₃B ₁₅P ₁₀合金中棱柱结构的含量较高, B/C-C和B/P-P原子间的溶质分离性较弱, 过冷态时(1100 K)原子扩散能力较强, 不利于提高合金的GFA. Co ₇₂Y ₃B ₁₅Si ₁₀合金中畸变二十面体结构的含量较高, Co-Si原子间吸引力较强, B/Si-Si原子间具有较好的分离性, 过冷态时原子的扩散能力较低, 有利于提高合金的GFA. 因此, 添加Si元素有助于提高合金的GFA, 而C和P元素的添加会降低GFA, 且C元素对GFA的削弱作用更为明显. 4种合金的GFA按Co ₇₂Y ₃B ₁₅Si ₁₀> Co ₇₂Y ₃B ₂₅> Co ₇₂Y ₃B ₁₅P ₁₀> Co ₇₂Y ₃B ₁₅C ₁₀的顺序依次降低. 添加C, Si, P元素使体系的总磁矩均有所下降, 按照Co ₇₂Y ₃B ₂₅> Co ₇₂Y ₃B ₁₅Si ₁₀> Co ₇₂Y ₃B ₁₅C ₁₀> Co ₇₂Y ₃B ₁₅P ₁₀的顺序依次递减. Co-Si原子间较强的p-d轨道杂化作用增强了磁交换耦合作用, 导致添加Si元素对总磁矩的削弱作用较小.

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Abstract

Co-based metallic glass (MG) is a new class of soft magnetic material and has promising applications in high-frequency fields due to its high magnetic permeability and low coercivity. However, this kind of MG has poor glass-formation ability (GFA) and relatively low saturated magnetic flux density, so its application scope is limited. The atomic size of metalloid element M (B, C, Si, and P) is small, which can easily enter into the gap between atoms, and there is a relatively large negative enthalpy of mixing between metalloid element and metal element. Therefore, alloying with metalloid element M is an effective method to improve the GFA while maintaining superior soft magnetic properties for Co-based MG. In this work, the formation process of Co ₇₂Y ₃B ₁₅M ₁₀MG is simulated by ab initiomolecular dynamics (AIMD) method, and the effects of the addition of metalloid elements C, Si, P on the GFA and magnetic properties of Co-Y-B MGs are investigated. It is devoted to analyzing the relationship between local atomic structure and property at an atomic level. According to the results of the characterization parameters of local atomic structure (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. Both Co ₇₂Y ₃B ₁₅C ₁₀alloy and Co ₇₂Y ₃B ₁₅P ₁₀alloy possess a higher fraction of prism structure, weaker solute segregation between B/C-C and B/P-P atoms, higher atomic diffusivity in the supercooled state (1100 K), and hence weakening the GFA of the alloys. The Co ₇₂Y ₃B ₁₅Si ₁₀alloy has a higher fraction of icosahedral-like structure, stronger attraction between Co-Si atoms and the solute segregation between B/Si-Si atoms, lower atomic diffusivity in the supercooled state, thereby increasing the GFA. Therefore, 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 Co ₇₂Y ₃B ₁₅Si ₁₀> Co ₇₂Y ₃B ₂₅> Co ₇₂Y ₃B ₁₅P ₁₀> Co ₇₂Y ₃B ₁₅C ₁₀. In terms of magnetic properties, with the addition of C, Si, P elements, the total magnetic moment of Co ₇₂Y ₃B ₁₅M ₁₀(M = B, C, Si, P) alloy decreases in the following order: Co ₇₂Y ₃B ₂₅> Co ₇₂Y ₃B ₁₅Si ₁₀> Co ₇₂Y ₃B ₁₅C ₁₀> Co ₇₂Y ₃B ₁₅P ₁₀. The stronger p-d orbital hybridization between Co-Si atoms enhances the ferromagnetic exchange interaction, leading the total magnetic moment to be less affected by Si addition.

Keywords:

Co-based metallic glasses/
ab initio molecular dynamics simulations/
glass-forming ability/
magnetic property

作者及机构信息

通信作者:张伟,wzhang@dlut.edu.cn; 姚曼,yaoman@dlut.edu.cn

基金项目:国家自然科学基金 (批准号: 51871039) 资助的课题.

Authors and contacts

Corresponding author:Zhang Wei,wzhang@dlut.edu.cn; Yao Man,yaoman@dlut.edu.cn

Funds:Project supported by the National Natural Science Foundation of China (Grant No. 51871039).

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参考文献

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施引文献

下载: 全尺寸图片幻灯片

Alloys	μ_total	μ_Co	μ_Y	μ_B	μ_C	μ_Si	μ_P
Co₇₂Y₃B₂₅	75.179	1.086	–0.133	–0.063	—	—	—
Co₇₂Y₃B₁₅C₁₀	69.645	1.005	–0.097	–0.067	–0.042	—	—
Co₇₂Y₃B₁₅Si₁₀	72.722	1.053	–0.140	–0.059	—	–0.037	—
Co₇₂Y₃B₁₅P₁₀	68.969	0.977	–0.097	–0.057	—	—	–0.023

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