γ相Fe_(1-x)T_x(T=Cr,Mn,Co,Ni)合金的第一性原理研究  

First Principles Study onγPhases of Fe_(1-x)T_x(T=Cr,Mn,Co,Ni)Alloys

作　　者：董雪[1] 马爽[1] 武晓霞[2] 管鹏飞 那日苏[1] 

机构地区：[1]内蒙古师范大学物理与电子信息学院,内蒙古呼和浩特010022 [2]内蒙古科技大学数理与生物工程学院,内蒙古包头014010 [3]北京计算科学研究中心,北京100094

出　　处：《内蒙古师范大学学报（自然科学汉文版）》2016年第2期199-205,共7页Journal of Inner Mongolia Normal University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(11464037;50901039);内蒙古自治区留学回国人员科研活动资助项目

摘　　要：运用密度泛函理论研究了Fe_(1-x)T_x(T=Cr,Mn,Co,Ni)合金反铁磁γ相的结构、磁性和稳定性.结果发现,γ相Fe_(1-x)T_x合金的晶格参数、磁矩、体模量和能量随着掺杂浓度x的变化规律不相同,说明金属Fe与过渡金属T合金化时具有复杂的结构、磁性和组分关联.在γ相Fe_(1-x)T_x合金中,微小的c/a变化(fct→fcc)会引起较大的局域磁矩和能量的改变,说明合金结构的四方性来源于反铁磁性.The structure, magnetism and phase stability of antiferromagnetic γ-Fe1-x Tx （T = Cr, Mn, Co, Ni） alloys were studied by the density functional theory. It was found that alloying concentration dependence of the lattice parameters, magnetic moment, bulk modulus and atomic energy of γ-Fe 1-x Tx alloys are very different from each other,implying that the dilute alloying of Fe with transition metals T （T=Cr,Mn,Co,Ni） displays complicated correlation among structure, magnetism and concentration. A small lattice distortion along c axis,namely a variation of c/a, could lead to a large increase in energy and decrease of magnetic moment. This fact suggests that the tetragonality of γ-Fe1-x Tx is originated from the anti ferromagnetism.

关 键 词：Fe1-xTx合金 第一性原理计算 γ相结构 稳定性 磁性 

分 类 号：O471.3[理学—半导体物理]