%0 Journal Article
%T 铁磁性材料Fe3Si的微结构及消光规律研究<br>Structural Properties and Extinction Rules of Ferromagnetic Materials Fe3Si
%A 谢晶
%A 谢泉
%A 刘栋
%A 张？
%A 马瑞
%A 黄晋
%J 原子与分子物理学报
%D 2018
%X 基于第一性原理的密度泛函理论，对Fe3Si的微结构及其铁磁性能进行研究，结果表明：Fe3Si为面心立方有序DO3（cF16）结构，Fe3Si具有典型金属能带特征，穿过Fermi能级的能带最主要是Fe的3d态电子的贡献， 其次是来自Si的3p态电子的贡献。但结合键是金属键和共价键所组成的混合键，Fe3Si的铁磁性主要来自Fe的3d态电子的自旋。基于X射线散射理论，结合Fe3Si微结构研究Fe3Si的消光规律：当衍射面指数nh、nk、nl奇偶混合时，衍射峰消失，系统出现消光。当衍射面指数nh、nk、nl全为奇数或偶数时，产生衍射。根据Fe3Si晶体布拉格衍射限制条件，其最高的衍射指数为640。对进一步研究DO3结构的晶体具有现实指导意义。<br>The structural and ferromagnetic properties of Fe3Si have been investigated by first principle methods on density functional theory firstly. Fe3Si alloys have a face centered cubic DO3 ordered crystal structure. The calculated spin energy band structures and density of states indicate that Fe3Si has characteristic of metal, whose bonding modes are covalence bond and metallic bond. The band through Fermi level is mainly due to the Fe 3d state and the Si 3p state. Ferromagnetic properties of Fe3Si are attributed to 3d states of the Fe atoms. Moreover, the extinction rules of Fe3Si alloys have been inferred by X-ray scattering theory. It is shown that Fe3Si extinction only occurs if the indices of diffraction nh、nk、nl are neither all odd nor even, and diffraction occurs if nh、nk、nl are either all odd or even. According to the Bragg diffraction constrains of Fe3Si:, the highest diffraction index is 640. It is of great guidance to study DO3 ordered crystal structures.
%K Fe3Si 第一性原理 微结构 X射线散射理论 消光规律&lt
%K br&gt
%K Fe3Si First-principles Structures X-ray scattering theory Extinction rules
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=16199&flag=1