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中国物理学会期刊

金属间化合物YFe11Ti中替代元素的致稳机理与系统磁性的理论研究

CSTR: 32037.14.aps.55.6036

Theoretical study of stabilization effect of the substituted atom and magnetism of intermetallic compounds YFe11Ti

CSTR: 32037.14.aps.55.6036
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  • 基于密度泛函理论(DFT),采用线性缀加平面波展式结合改进的局域轨道方法(APW+lo),对具有ThMn12结构的永磁材料YFe11Ti的结构和磁性进行了计算和分析.计算了YFe12,Y2Fe17,YFe11Ti的生成能,探讨了替代元素Ti的加入使YFe12系统能够保持稳定的ThMn12结构的原因以及Ti在系统中的最佳可能占位.给出了系统的晶体磁矩和各晶位原子的磁矩以及系统的电子态密度,分析了系统磁性的来源和各晶位原子磁矩的大小与其配位数和平均近邻原子距离的关系.

     

    Based on the density functional theory (DFT), using full-potential linearized augmented plane wave and improved local orbital (APW+lo) method, the structure and magnetism of the rare-earth permanent magnetic materials YFe11Ti are analyzed and calculated. The formation energy of YFe12,Y2Fe17 and YFe11Ti are calculated, The stabilization effect and the possible positions of the substituted atom Ti are discussed. The magnetic moments for the system and respective atoms are obtained. The calculated result is consistent with the experiment. The contributions of the density of states of the electrons to the magnetism are discussed.

     

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