Fe_(14)T_2(T=Cr,Mn,Co,Ni)二元合金结构与力学性质的第一性原理研究  

First Principles Study on Structural and Mechanical Properties of Binary Fe_(14)T_2(T=Cr,Mn,Co,Ni)Alloys

作　　者：马爽[1] 董雪[1] 武晓霞[2] 管鹏飞 那日苏[1] MA Shuang DONG Xue WU Xiao-xia GUAN Peng-fei B. Narsu(College of Physical and Electronic Information, Inner Mongolia Normal University, Hohhot 010022 ,China College of Mathematical and Biological Engineering, Inner Mongolia University of Science and Technology, Baotou 040517, Inner Mongolia ,China Beij ing Computational Science Research Center ,Beij ing 100193 ,Chint,.)

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,北京100193

出　　处：《内蒙古师范大学学报（自然科学汉文版）》2017年第2期182-186,191,共6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);内蒙古自然科学基金资助项目(2016MS0113)

摘　　要：运用以密度泛函理论为基础的投影缀加波方法,研究Fe_(14)T_2(T=Cr,Mn,Co,Ni)二元合金不同相结构的总能、磁性和力学性质.结果表明,Fe_(14)T_2(T=Cr,Mn,Co,Ni)二元合金的体心立方相(bcc相)的铁磁态能量最低,应为体系的基态.铁磁性的面心立方相(fcc相)具有高自旋和低自旋的特性,而反铁磁性的fcc相具有更低的能量,相对铁磁态更为稳定.弹性常数的计算表明,铁磁性fcc相的HS态和铁磁Fe_(14)Ni_2fcc相LS态在力学上不稳定,其他相均在力学上稳定.The projector augmented wave method based on the Density Functional Theory is employed to study the total energy, magnetic and mechanical properties of Fe14 T2 （T ： Cr, Mn, Co, Ni） alloys with different phase structures. The results indicate that the body centered cubic phase （bcc phase） with ferro- magnetism of Fe14 T2 （T=Cr, Mn,Co, Ni） binary alloy having the lowest energy and thus should be the ground state. Ferromagnetic face centered cubic phase （fcc phase） of these binary alloys show high spin （HS） and low spin （LS） characteristics,while antiferromagnetic fcc phase has a relatively lower energy in comparison with its ferromagnetic counterpart, hence antiferromagnetic phase could be more energetically more stable. The calculated elastic constants indicate that ferromagnetic fcc Fe and the HS state of ferro- magnetic Fe14 Ni2 alloy are mechanically unstable, other phase with different magnetic order are stable mechanically.

关 键 词：Fe14T2(T=Cr Mn Co Ni)二元合金 相稳定 力学性质 第一性原理计算 

分 类 号：O41[理学—理论物理]