Fe2 CrAl和FeCrAlSi合金的磁性及阻尼性能的第一性原理研究∗

摘要

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.%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。