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*
收稿日期: 2014-11-07
录用日期: 2015-01-24
网络出版日期: 2015-04-09
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
COMPOSITION DESIGN OF Fe-B-Si-Ta BULK AMORPHOUS ALLOYS BASED ON CLUSTER+ GLUE ATOM MODEL
Received date: 2014-11-07
Accepted date: 2015-01-24
Online published: 2015-04-09
Supported by
Supported by National Natural Science Foundation of China (Nos.51131002 and 51041011), Fundamental Research Funds for the Central Universities (No.DUT13ZD102), Scientific and Technological Development Foundation of China Academy of Engineering Physics (No.2013A0301015), National Defense Basic Scientific Research Project (No.B1520133007) and National Magnetic Confinement Fusion Science Program (No.2013GB107003)
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-xTax]Fe四元非晶系列成分. 结果表明, [Si-B2Fe8-xTax]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-B2Fe7.4Ta0.6]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Trg为0.584, 玻璃转变温度Tg为856 K, 过冷液相区宽度ΔTx达33 K. [Si-B2Fe8-xTax]Fe (x=0.4~0.7)块体非晶合金的Vickers硬度Hv随Ta的添加从1117 HV (x=0.4)上升到1154 HV (x=0.7). [Si-B2Fe7.6Ta0.4]Fe非晶合金具有良好的室温软磁性能, 其饱和磁化强度Bs为1.37 T, 矫顽力Hc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
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 . DOI: 10.11900/0412.1961.2014.00615
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-xTax]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-xTax]Fe (x=0.4~0.7) compositions. Among them, [Si-B2Fe7.4Ta0.6]Fe (i.e. Fe70B16.67Si8.33Ta5, atomic fraction, %) is the best glass former, its glass transition temperature Tg, supercooled liquid region ΔTx and the reduced glass transition temperatures Trg are 856 K, 33 K and 0.584, respectively. The Vickers hardness, saturation magnetization and coercivity of the [Si-B2Fe7.6Ta0.4]Fe (i.e. Fe71.67B16.67Si8.33Ta3.33) amorphous alloy are measured to be 1117 HV, 1.37 T, and 3.0 A/m, respectively.
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