کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1330250 | 1500122 | 2012 | 4 صفحه PDF | دانلود رایگان |
Slight enhancement of saturation magnetization to 219 A m2 kg−1 was observed from 199 A m2 kg−1 for the original α-Fe on the intermediate nitrided mixture of “α′′-Fe16N2” with residual α-Fe among the low temperature ammonia nitridation products under 5 T magnetic field at room temperature. The value changed not linearly against the yield as had been expected. Crystal structure refinement indicated that the phase similar to α′′-Fe16N2 had deviations on its lattice constants and positional parameters, compared to previously reported values for α′′-Fe16N2. Spin-polarized total energy calculations were performed using the projector-augmented wave method as implemented in the Vienna ab-initio simulation package (VASP) to calculate magnetic moment on the refined crystal structure of the intermediate “α′′-Fe16N2”. The calculations supported the observed magnetization enhancement in the intermediate nitridation product.
Crystal structural parameters slightly change in the intermediate nitrided “α′′-Fe16N2” from those in α′′-Fe16N2 to show the magnetization maxima in the mixture of “α′′-Fe16N2” and the residual α-F.Figure optionsDownload as PowerPoint slideHighlights
► Larger magnetization was observed than the value of Fe16N2 on its intermediate nitrided mixture with residual α-Fe.
► The enhancement was related to the crystal structural deviation from Fe16N2 on the intermediate nitride.
► It was supported by spin-polarized total energy calculation using the deviated structure.
Journal: Journal of Solid State Chemistry - Volume 194, October 2012, Pages 76–79