Lu Shuwei, Xu Lei, Cao Biaobing, Duan Haiming, Zhang Jun, Li Qiang
Xinjiang Key Laboratory of Solid State Physics and Devices, Xinjiang University, Urumqi 830046, China.
School of Physical Science and Technology, Xinjiang University, Urumqi 830046, China.
Materials (Basel). 2021 Oct 21;14(21):6283. doi: 10.3390/ma14216283.
The effects of the substitution of Fe by Co or Ni on both the structure and the magnetic properties of FeB amorphous alloy were investigated using first-principle molecular dynamics. The pair distribution function, Voronoi polyhedra, and density of states of FeTMB (x = 0, 10, 20, 30, and 40 at.%, TM(Transition Metal): Co, Ni) amorphous alloys were calculated. The results show that with the increase in Co content, the saturation magnetization of FeCoB (x = 0, 10, 20, 30, and 40 at.%) amorphous alloys initially increases and then decreases upon reaching the maximum at x = 10 at.%, while for FeNiB (x = 0, 10, 20, 30, and 40 at.%), the saturation magnetization decreases monotonously with the increase in Ni content. Accordingly, for the two kinds of amorphous alloys, the obtained simulation results on the variation trends of the saturation magnetization with the change in alloy composition are in good agreement with the experimental observation. Furthermore, the relative maximum magnetic moment was recorded for FeCoB amorphous alloy, due to the induced increased magnetic moments of the Fe atoms surrounding the Co atom in the case of low Co dopant, as well as the increase in the exchange splitting energy caused by the enhancement of local atomic symmetry.
采用第一性原理分子动力学方法研究了用Co或Ni替代Fe对FeB非晶合金结构和磁性能的影响。计算了FeTMB（x = 0、10、20、30和40 at.%，TM（过渡金属）：Co、Ni）非晶合金的对分布函数、Voronoi多面体和态密度。结果表明，随着Co含量的增加，FeCoB（x = 0、10、20、30和40 at.%）非晶合金的饱和磁化强度最初增加，在x = 10 at.%达到最大值后下降，而对于FeNiB（x = 0、10、20、30和40 at.%），饱和磁化强度随Ni含量的增加单调下降。因此，对于这两种非晶合金，所获得的饱和磁化强度随合金成分变化的模拟结果与实验观察结果吻合良好。此外，FeCoB非晶合金记录到了相对最大磁矩，这是由于在低Co掺杂情况下Co原子周围Fe原子的磁矩诱导增加，以及局部原子对称性增强导致交换分裂能增加。
