Finemet合金析出相α-Fe(Si)结构与磁性的第一性原理计算
发布人：上海艾荔艾合金股份有限公司www.shailiai.cn
更新时间：2016-04-09
采用基于密度泛函理论的第一性原理计算方法研究Finemet合金中析出相α-Fe(Si)的晶体结构与磁性,探讨影响立方结构α-Fe(Si)相磁性能的各个因素. 从电子自旋角度出发,分别计算分析了不同比例的Si置换α-Fe超晶格中不同位置的Fe原子后α-Fe(Si)体系的磁性能.
Finemet合金析出相α-Fe(Si)结构与磁性的第一性原理计算First-principles calculations of structure and magnetic properties of α-Fe(Si)phase precipitated in the Finemet alloy采用基于密度泛函理论的第一性原理计算方法研究Finemet合金中析出相α-Fe(Si)的晶体结构与磁性,探讨影响立方结构α-Fe(Si)相磁性能的各个因素. 从电子自旋角度出发,分别计算分析了不同比例的Si置换α-Fe超晶格中不同位置的Fe原子后α-Fe(Si)体系的磁性能. 计算结果表明,自旋态密度是影响磁性能的关键因素. 发现Si置换α-Fe超晶格顶角处Fe原子得到的体系比取代体心位置Fe原子的体系磁性要好. 由此可以得出结论,在一定的含量范围内,随着Si含量的增加,Si出现在α-Fe超晶格中顶角位置的概率增大,α-Fe(Si)相的软磁性能提高,与实验结果相符. 本文的研究工作有助于理解Finemet合金的磁性机理.
The structure and the magnetic properties of α-Fe(Si) phase precipitated in the Finemet alloy, and some factors influencing the magnetic properties of α-Fe(Si) phase are investigated by first-principles calculation based on the density functional theory. From the angle of electron spin, the magnetic properties of α-Fe(Si) phases with different solubilityies of Si located at the different sites of the α-Fe superlattice are investigated. The calculation results show that the spin-state density is a critical factor influencing the magnetic properties. It is found that α-Fe(Si) phase with Si at the vertex sites shows better magnetic properties than those with Si at the core sites. It is concluded that with the solubility of Si in the α-Fe(Si) phase increasing, the probability of Si occurring at the vertex sites increases, which results in better magnetic properties. The calculation results accord with the previous experimental results. The present work is helpful for understanding the magnetism of the Finemet alloy.
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