摘要
Heusler合金,是有序的三元金属间化合物。围绕full-Heusler合金Ni_2MnSn力学性能和电子性能展开计算,利用基于密度泛函理论的第一性原理方法,从量子力学角度考虑了电子的电荷特性和自旋特性。建立full-Heusler合金Ni_2MnSn的结构模型,计算最优化晶格常数、能带结构和态密度;测试其体模量、剪切模量、杨氏模量和泊松比。计算得到总磁矩为-4.34μB,其中Mn原子的磁矩对总磁矩贡献最大,并通过对Ni_2MnSn态密度及各个原子态密度的分析,发现磁性来源于Mn原子的能级劈裂。在几何优化的基础上,进行了Ni_2MnSn的力学性能计算,发现Ni_2MnSn具有很好的延展性和塑性。
Heusler alloy is one of the ordered ternary intermetallic compounds.In this paper,the mechanical properties and electronic properties of the full-Heusler Ni 2MnSn alloy has been calculated.Based on the first-principles within the frame work of the spinpolarized density functional theory,the charge and spin electrons characteristics are considered from the quantum mechanics point of view.The structural model of full-Heusler alloy Ni 2MnSn was established,the lattice constants,band structure and density of states were optimized and the bulk modulus,shear modulus,Young s modulus and Poisson's ratio were determined.The total magnetic moment of Ni 2MnSn is calculated to be-4.34μB,in which the magnetic moment of Mn atom greatly contributes to the total magnetic moment.By analyzing the total density states of Ni 2MnSn and atomic density of states,we found that the magnetic energy originates from the splitting of the energy levels of Mn atoms.Besides,the mechanical properties of Ni 2MnSn were calculated by the geometric optimization,which indicates that Ni 2MnSn exhibits great ductility and plasticity.
作者
封文江
高琳
李春梅
王飒
洪鑫
范晓岚
王传银
FENG Wenjiang;GAO Lin;LI Chunmei;WANG Sa;HONG Xin;FAN Xiaolan;WANG Chuanyin(College of Physical Science and Technology,Shenyang Normal University,Shenyang 110034,China;Experiment Teaching Center,Shenyang Normal University,Shenyang 110034,China)
出处
《沈阳师范大学学报（自然科学版）》
CAS
2018年第1期27-30,共4页
Journal of Shenyang Normal University:Natural Science Edition
基金
国家自然科学基金资助项目(11674233)
辽宁省科学技术计划项目(201602672)
