Finemet合金析出相α-Fe(Si)結(jié)構(gòu)與磁性的第一性原理計(jì)算
發(fā)布人：上海艾荔艾合金股份有限公司www.shailiai.cn
更新時(shí)間：2016-04-09
采用基于密度泛函理論的第一性原理計(jì)算方法研究Finemet合金中析出相α-Fe(Si)的晶體結(jié)構(gòu)與磁性,探討影響立方結(jié)構(gòu)α-Fe(Si)相磁性能的各個(gè)因素. 從電子自旋角度出發(fā),分別計(jì)算分析了不同比例的Si置換α-Fe超晶格中不同位置的Fe原子后α-Fe(Si)體系的磁性能.
Finemet合金析出相α-Fe(Si)結(jié)構(gòu)與磁性的第一性原理計(jì)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論的第一性原理計(jì)算方法研究Finemet合金中析出相α-Fe(Si)的晶體結(jié)構(gòu)與磁性,探討影響立方結(jié)構(gòu)α-Fe(Si)相磁性能的各個(gè)因素. 從電子自旋角度出發(fā),分別計(jì)算分析了不同比例的Si置換α-Fe超晶格中不同位置的Fe原子后α-Fe(Si)體系的磁性能. 計(jì)算結(jié)果表明,自旋態(tài)密度是影響磁性能的關(guān)鍵因素. 發(fā)現(xiàn)Si置換α-Fe超晶格頂角處Fe原子得到的體系比取代體心位置Fe原子的體系磁性要好. 由此可以得出結(jié)論,在一定的含量范圍內(nèi),隨著Si含量的增加,Si出現(xiàn)在α-Fe超晶格中頂角位置的概率增大,α-Fe(Si)相的軟磁性能提高,與實(shí)驗(yàn)結(jié)果相符. 本文的研究工作有助于理解Finemet合金的磁性機(jī)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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