Shuwei Lu , Haiming Duan , Qiang Li , Chuntao Chang
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引用次数: 0
Abstract
Amorphous alloys exhibit numerous interesting and abundant magnetic properties due to their disordered structural traits and have been extensively studied by researchers. In this work, the effects of a small amount of transition metals doping on the magnetic properties of Co80-xMxB20 (x = 0, 2, 4, 6, 8, 10; M = V, Cr, Mn, Fe, Ni) amorphous alloys were systematically investigated by utilizing first-principles molecular dynamics. The trend of the magnetic moment change in the simulated calculation conforms well to the experimental results. The doping of V atoms leads to the fastest rate of decrease in the magnetic moment of the surrounding Co atoms, and there is only an antiferromagnetic interaction between the V and Co atoms. When doped with Cr and Mn atoms, there is mutual competition between ferromagnetic and antiferromagnetic coupling in the amorphous alloy, Cr reduces the magnetic moment of the surrounding Co atoms, while the change in the magnetic moment of the Co atoms around Mn is small. The doping of Fe and Ni causes an increase in the magnetic moment of the surrounding Co atoms. The reason may be due to the charge transfer between atoms. The doping of Fe and Ni has a small effect on the average magnetic moment of the Co atoms in the amorphous alloy. The results provide necessary theoretical support for the development of the Co-based amorphous alloys with excellent magnetic characteristics.
无定形合金因其无序的结构特征而表现出许多有趣而丰富的磁性能,并已被研究人员广泛研究。在这项工作中,利用第一原理分子动力学系统地研究了少量过渡金属掺杂对 Co80-xMxB20 (x = 0, 2, 4, 6, 8, 10; M = V, Cr, Mn, Fe, Ni)非晶合金磁性能的影响。模拟计算中的磁矩变化趋势与实验结果十分吻合。V 原子的掺杂导致周围 Co 原子磁矩的下降速度最快,并且 V 原子和 Co 原子之间只存在反铁磁相互作用。当掺杂 Cr 原子和 Mn 原子时,非晶态合金中的铁磁耦合和反铁磁耦合相互竞争,Cr 会降低周围 Co 原子的磁矩,而 Mn 周围 Co 原子的磁矩变化很小。铁和镍的掺杂会导致周围 Co 原子的磁矩增大。原因可能是原子间的电荷转移。铁和镍的掺杂对非晶态合金中 Co 原子的平均磁矩影响较小。这些结果为开发具有优异磁性能的 Co 基非晶合金提供了必要的理论支持。
期刊介绍:
The Journal of Materials Research and Technology is a publication of ABM - Brazilian Metallurgical, Materials and Mining Association - and publishes four issues per year also with a free version online (www.jmrt.com.br). The journal provides an international medium for the publication of theoretical and experimental studies related to Metallurgy, Materials and Minerals research and technology. Appropriate submissions to the Journal of Materials Research and Technology should include scientific and/or engineering factors which affect processes and products in the Metallurgy, Materials and Mining areas.