Fe_(52)T_2(T=Cr,Mn,Co,Ni)合金bcc与fcc相结构的第一性原理研究  

First principles on bcc and fcc phases structure of Fe_(52)T_2 (T=Cr,Mn,Co,Ni) alloys

作　　者：董雪[1] 马爽[1] 武晓霞[2] 那日苏[1] DONG Xue;MA Shuang;WU Xiao-xia;NA Ri-su(College of Physical and Electronic Information,Inner Mongolia NormalUniversity,Hohhot 010022,China;College of Science,Inner MongoliaUniversity of Science and Technology,Baotou 014010,Inner Mongolia,China)

机构地区：[1]内蒙古师范大学物理与电子信息学院,呼和浩特010022 [2]内蒙古科技大学理学院,内蒙古包头014010

出　　处：《材料工程》2019年第3期147-153,共7页Journal of Materials Engineering

基　　金：国家自然科学基金项目(11464037);内蒙古自然科学基金项目(2016MS0113;2017MS0111)

摘　　要：运用基于密度泛函理论的第一性原理方法研究稀释掺杂的Fe_(52)T_2(T=Cr, Mn, Co, Ni)合金铁磁bcc相和反铁磁fcc相结构的晶格参数、磁性和两相的相对稳定性。结果表明:晶格参数和体模量随掺杂元素d壳层电子个数的变化关系不能用简单的d能带填充图像解释,说明FeT合金中存在较强的磁-结构耦合效应。FeT合金的铁磁bcc相比反铁磁fcc相稳定。反铁磁相呈四方结构,晶格常数c/a比值约为1.07,此相结构可能是一个亚稳态。晶格结构的变化引起电子的重新分布,导致不同磁结构和局域原子磁矩。The lattice parameter, local magnetic moment and the relative stability of ferromagnetic bcc and antiferromagnetic fcc phases structure of Fe 52 T 2 (T=Cr,Mn,Co,Ni) alloys were studied by first principles method based on density functional theory. The results show that the dependence of lattice parameters and bulk modulus on the d shell electron number of dopant elements cannot be simply explained by the d band filling image. This fact suggests that there is a strong magneto-structural coupling effect in FeT alloys. For FeT alloys, the ferromagnetic bcc phase is more stable compared with the fcc phase. The antiferromagnetic phase is tetragonal with c / a ratio about 1.07, and this phase structure can be a metastable state. The change of lattice structure leads to redistribution of electrons, and thus results in different magnetic order and local magnetic moment.

关 键 词：Fe52T2合金 bcc与fcc相结构 相稳定性 第一性原理计算 

分 类 号：O41[理学—理论物理]