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Transmission electron microscopy/electron energy loss spectroscopy measurements and ab initio calculation of local magnetic moments at nickel grain boundaries

机译:透射电子显微镜/电子能量损失谱测量和镍晶界处局部磁矩的从头计算

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We have determined local magnetic moments at nickel grain boundaries using a transmission electron microscopy/electron energy loss spectroscopy method assuming that the magnetic moment of Ni atoms is a linear function of the L3/L2 (white-line ratio) in the energy loss spectrum. The average magnetic moment measured in the grain interior was 0.55?μB, which agrees well with the calculated magnetic moment of pure nickel (0.62?μB). The local magnetic moments at the grain boundaries increased up to approximately 1.0?μB as the mis-orientation angle increased, and showed a maximum around 50°. The respective enhancement of local magnetic moments at the Σ5 (0.63?μB) and random (0.90?μB) grain boundaries in pure nickel was approximately 14 and 64% of the grain interior. In contrast, the average local magnetic moment at the (111) Σ3 grain boundary was found to be 0.55?μB and almost the same as that of the grain interior. These results are in good agreement with available ab initio calculations.
机译:假设镍原子的磁矩是L 3 / L 2的线性函数,我们使用透射电子显微镜/电子能量损失谱法确定了镍晶界的局部磁矩(白线比率)在能量损耗谱中。晶粒内部测得的平均磁矩为0.55?μ B ,与计算得出的纯镍的磁矩(0.62μμ B )非常吻合。随着取向差角的增加,晶界的局部磁矩增加到大约1.0?μ B ,并在50°附近出现最大值。纯镍中Σ5(0.63?μ B )和随机(0.90?μ B )晶界处的局部磁矩分别增强了约14%和64%谷物内部。相反,发现在(111)Σ3晶界处的平均局部磁矩为0.55?μ B ,几乎与晶粒内部的相同。这些结果与可用的从头算式非常吻合。

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