摘要
采用基于密度泛函理论的第一性原理方法计算金属间化合物Fe_(3)Al掺杂合金元素前后的弹性常数、泊松比和态密度,分析不同合金元素对金属间化合物Fe_(3)Al力学和电学性能以及态密度的影响。结果表明:Ni和Mg可以提高Fe_(3)Al的塑性,Cu、Ti和V会增加Fe_(3)Al的脆性。韧性最高的3种化合物的共价性和结构稳定性强弱都是Fe_(12)MgAl_(3)>Fe_(11)NiAl_(4)>Fe_(11)MgAl_(4)。Mg掺杂会降低Fe-Al之间的离子键,而Ni掺杂会增强Fe-Al之间的离子键。
The elastic constants,Poisson’s ratio and density of states of intermetallic compound Fe_(3)Al before and after doping alloy elements were calculated by the first principle method based on density functional theory,and the effects of different alloy elements on the mechanical and electrical properties and density of states of intermetallic compound Fe_(3)Al were analyzed.The results show that Ni and Mg can improve the plasticity of Fe_(3)Al.Cu,Ti and V can increase the brittleness of Fe_(3)Al.The covalent and structural stability of the three compounds with the highest toughness are Fe_(12)MgAl_(3)>Fe_(11)NiAl_(4)>Fe_(11)MgAl_(4).Mg doping reduces the ionic bond between Fe-Al,while Ni doping enhances the ionic bonding between Fe and Al.
作者
唐紫聪
李敏
杨洪刚
陈云霞
TANG Zicong;LI Min;YANG Honggang;CHEN Yunxia(School of Mechanical Engineering,Shanghai Dianji University,Shanghai 201306,China;School of Energy and Mechanical Engineering,Shanghai University of Electric Power,Shanghai 201306,China)
出处
《热加工工艺》
北大核心
2023年第2期38-41,48,共5页
Hot Working Technology
基金
国家自然科学基金项目(51809161,52005315)。
关键词
第一性原理
Al/Fe金属间化合物
力学性能
态密度
first principle
Al/Fe intermetallic compound
mechanical properties
density of states
