基于团簇+连接原子模型的Fe-B-Si-Ta块体非晶合金的成分设计<sup>*</sup>

doi:10.11900/0412.1961.2014.00615

金属学报

2015, Vol. 51

Issue (8): 1017-1024 DOI: 10.11900/0412.1961.2014.00615

本期目录 | 过刊浏览

基于团簇+连接原子模型的Fe-B-Si-Ta块体非晶合金的成分设计^*

耿遥祥^1,²,韩凯明^1,²,王英敏^1,²,羌建兵^1,²(

),王清^1,²,董闯1,张贵锋²,特古斯³,HAÜSSLER Peter^1,⁴

2 大连理工大学材料科学与工程学院, 大连 116024
3 内蒙古师范大学内蒙古自治区功能材料物理与化学重点实验室, 呼和浩特 010022
4 Physics Institute, Chemnitz University of Technology, Chemnitz 09107

COMPOSITION DESIGN OF Fe-B-Si-Ta BULK AMORPHOUS ALLOYS BASED ON CLUSTER+ GLUE ATOM MODEL

Yaoxiang GENG^1,²,Kaiming HAN^1,²,Yingmin WANG^1,²,Jianbing QIANG^1,²(

),Qing WANG^1,²,Chuang DONG¹,Guifeng ZHANG²,O TEGUS³,Peter HAÜSSLER^1,⁴

1 Key Lab of Materials Modification by Laser, Ion and Electron Beams, Ministry of Education, Dalian University of Technology, Dalian 116024
2 School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024
3 Inner Mongolia Key Laboratory for Physics and Chemistry of Functional Materials, Inner Mongolia Normal University, Hohhot 010022
4 Physics Institute, Chemnitz University of Technology, Chemnitz 09107

引用本文:

耿遥祥,韩凯明,王英敏,羌建兵,王清,董闯,张贵锋,特古斯,HAÜSSLER Peter. 基于团簇+连接原子模型的Fe-B-Si-Ta块体非晶合金的成分设计^*[J]. 金属学报, 2015, 51(8): 1017-1024.
Yaoxiang GENG, Kaiming HAN, Yingmin WANG, Jianbing QIANG, Qing WANG, Chuang DONG, Guifeng ZHANG, O TEGUS, Peter HAÜSSLER. COMPOSITION DESIGN OF Fe-B-Si-Ta BULK AMORPHOUS ALLOYS BASED ON CLUSTER+ GLUE ATOM MODEL[J]. Acta Metall Sin, 2015, 51(8): 1017-1024.

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摘要:

依据团簇+连接原子模型设计具有高玻璃形成能力的Fe-B-Si-Ta软磁块体非晶合金, 以共晶点Fe₈₃B₁₇对应的共晶相Fe₂B为基础, 根据最大径向原子数密度和孤立度原则, 得到以B为心的[B-B₂Fe₈]主团簇, 结合理想非晶合金团簇式的电子浓度判据, 构建出Fe-B二元非晶合金的理想团簇式[B-B₂Fe₈]Fe. 为提升Fe-B二元合金的非晶形成能力, 选择与Fe具有较大负混合焓的Si替代[B-B₂Fe₈]团簇的中心原子B, 得到Fe-B-Si三元非晶合金的理想团簇式[Si-B₂Fe₈]Fe. 由于Ta与B和Si间具有较大的负混合焓, 进一步以Ta替代[Si-B₂Fe₈]Fe团簇式中壳层位置的Fe原子, 设计出[Si-B₂Fe₈_-_xTa_x]Fe四元非晶系列成分. 结果表明, [Si-B₂Fe₈_-_xTa_x]Fe在x=0.4~0.7成分处均可形成直径为1.0 mm的非晶合金棒. 其中, [Si-B₂Fe_7.4Ta_0.6]Fe合金的非晶形成能力最佳, 其非晶样品的约化玻璃转变温度T_rg为0.584, 玻璃转变温度T_g为856 K, 过冷液相区宽度ΔT_x达33 K. [Si-B₂Fe₈_-_xTa_x]Fe (x=0.4~0.7)块体非晶合金的Vickers硬度H_v随Ta的添加从1117 HV (x=0.4)上升到1154 HV (x=0.7). [Si-B₂Fe_7.6Ta_0.4]Fe非晶合金具有良好的室温软磁性能, 其饱和磁化强度B_s为1.37 T, 矫顽力H_c为3.0 A/m.

关键词 ：团簇+连接原子模型, 团簇式, Fe-B-Si-Ta非晶, 磁性

Abstract：

The structural and compositional features of amorphous alloys can be described by cluster-plus-glue atom model, which is an effective method for the composition design of amorphous alloys. In the Fe-B binary system, Fe₂B phase is an intermetallic phase related to Fe₈₃B₁₇ eutectic point. Under the framework of the highest radial number density and isolation principle, the local structure of Fe₂B phase is characterized by a B-centered Archimedean octahedral antiprism [B-B₂Fe₈] atomic cluster. Combined with the electron consistence criterion, the [B-B₂Fe₈]Fe (here the center and shell atoms are separated by a hyphen, a cluster is enclosed in square brackets, the glue atom is out square brackets) is then determined as an ideal cluster formula for Fe-B binary amorphous. To further enhance the glass-forming ability (GFA) of the alloy, the center B and shell Fe atoms in [B-B₂Fe₈]Fe are replaced with Si and Ta, respectively, due to their large negative enthalpy of mixing between Si-Fe and (B, Si)-Ta atomic pairs, and Fe-B-Si-Ta quaternary composition series, namely [Si-B₂Fe₈_-_xTa_x]Fe, are thus derived. The experimental results reveal that the bulk amorphous alloys with a diameter of 1.0 mm can be achieved for [Si-B₂Fe₈_-_xTa_x]Fe (x=0.4~0.7) compositions. Among them, [Si-B₂Fe_7.4Ta_0.6]Fe (i.e. Fe₇₀B_16.67Si_8.33Ta₅, atomic fraction, %) is the best glass former, its glass transition temperature T_g, supercooled liquid region ΔT_x and the reduced glass transition temperatures T_rg are 856 K, 33 K and 0.584, respectively. The Vickers hardness, saturation magnetization and coercivity of the [Si-B₂Fe_7.6Ta_0.4]Fe (i.e. Fe_71.67B_16.67Si_8.33Ta_3.33) amorphous alloy are measured to be 1117 HV, 1.37 T, and 3.0 A/m, respectively.

Key words： cluster-plus-glue atom model cluster formula Fe-B-Si-Ta bulk amorphous alloy magnetism

收稿日期: 2014-11-07

基金资助:* 国家自然科学基金项目51131002和51041011, 中央高校基础研究基金资助项目DUT13ZD102, 中国工程物理研究院重点发展基金项目2013A0301015, 国防基础科研项目B1520133007和国际热核聚变实验堆计划资助项目2013GB107003资助

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https://www.ams.org.cn/CN/10.11900/0412.1961.2014.00615 或 https://www.ams.org.cn/CN/Y2015/V51/I8/1017

图1 Fe2B相中以B和Fe为心的不同尺度(r)团簇的径向原子数密度(rA)

图2 Fe2B晶体相中以Fe为心的[Fe-Fe11B4]团簇和以B为心的[B-B2Fe8]团簇模型

表1 Fe-B二元非晶的团簇式、原子分数、质量密度r, 平均原子量M, 团簇半径r1和单个团簇式所含价电子数e/u值

图3 [Si-B2Fe8-xTax]Fe条带样品、1.0和1.5 mm棒状样品的XRD谱

图4 [Si-B2Fe8-xTax]Fe中x=0.4时1 mm棒状样品和x=0.5~0.7时1.5 mm棒状样品的横截面OM像

图5 [Si-B2Fe8-xTax]Fe条带样品的DSC和DTA曲线

图6 [Si-B2Fe8-xTax]Fe合金中过冷液相区宽度(ΔTx)和约化玻璃转变温度(Trg)随Ta含量x的变化曲线

表2 系列Fe-B-Si-Ta样品的团簇式及其原子分数、临界尺寸(Dcr), Tg, Tx, ΔTx, Tl, Trg, Hv和Tc

图7 [Si-B2Fe8-xTax]Fe (x=0, 0.4和0.6)非晶条带样品的磁化曲线和磁滞回线

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