Fe2 CrAl和FeCrAlSi合金的磁性及阻尼性能的第一性原理研究?

功能材料, 2016, 47(6): 6093-6097. doi: 10.3969/j.issn.1001-9731.2016.06.016

Fe2 CrAl和FeCrAlSi合金的磁性及阻尼性能的第一性原理研究?

吴佳翼 ^1, , 杨仕清 ^2, , 唐明君 ^3, , 梁桃华 ^4, , 黄照华 ^5,

1.电子科技大学微电子与固体电子学院,成都,610054

2.成都职业技术学院信息科学技术研究院,成都,610041

3.成都职业技术学院信息科学技术研究院,成都,610041

4.成都职业技术学院信息科学技术研究院,成都,610041

5.中国核动力研究设计院核燃料及材料国家级重点实验室,成都,610041

基金项目: 成都市创新驱动试点示范工程资助项目(14CDZ14P) 中国核动力研究设计院核燃料及材料国家级重点实验室基金资助项目(14GJZ01)

关键词：第一性原理 , 态密度 , 磁性 , 阻尼性能

First principles study of magnetism and damping properties of Fe2 CrAl and FeCrAlSi alloys

Keywords： first-principles , density of states , magnetism , damping properties

基于密度泛函理论(DFT)的第一性原理,采用全势线性缀加平面波(FP-LAPW)以及广义梯度近似(GGA)方法,计算了 Fe2 CrAl 和 FeCrAlSi 的电子态密度、磁矩和磁晶各向异性能等参数。研究分析表明, Fe2 CrAl和FeCrAlSi合金的阻尼都属于铁磁性阻尼,铁磁性阻尼主要来源于过渡金属原子之间的自旋轨道相互作用及其d轨道之间的杂化作用。掺入Si后,材料总磁矩增大,矫顽力减小,FeCrAlSi比Fe2 CrAl具有更高的铁磁性阻尼。

The proposed parameters of Fe2 CrAl and FeCrAlSi,electronic density of states,magnetic moment and magnetic anisotropy energy,were calculated by using first-principles of density functional theory (DFT),gen-eralized gradient approximation (GGA)and full-potential linearized augmented plane wave (FP-LAPW).The calculation results show that damping category of Fe2 CrAl and FeCrAlSi are ferromagnetic.Ferromagnetic damping comes from spin-orbit interaction and d orbitals hybridization effects between the transition metal at-oms.The increase of total magnetic moment and the decrease of coercive force will cause that the ferromagnetic damping of FeCrAlSi was higher than Fe2 CrAl.

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