镀锌钢-6016铝合金激光焊接组织性能与第一性原理计算

采用基于密度泛函理论的第一性原理方法,计算Fe8Al8及(Fe7X)Al8(X=Pb,Sn,Ti,Cu,Mn,Si,Zn)超胞模型的弹性模量与电子结构,在分析合金化元素改善FeAl金属间化合物力学性质的基础上,选取降低脆性效果较好的Cu和最好的Pb,对1.2 mm厚DC56D+ZF镀锌钢和1.15 mm厚6016铝合金平板试件进行加入中间夹层Cu和Pb的激光搭接焊试验。结果表明:FeAl金属间化合物为脆性相,其电子结构根源在于Fe的sd态与Al的sp态存在电子轨道杂化,为明显的共价键特征;FeAl合金化后,脆性降低,相应脆性由低到高的顺序为(Fe7Pb)Al8、(Fe7Sn)Al8、(Fe7Ti)Al8、(Fe7Cu)Al8、(Fe7Mn)Al8、(Fe7Si)Al8、(Fe7Zn)Al8、Fe8Al8,Pb合金化降低脆性效果最好,激光搭接焊加入中间夹层Pb,钢侧母材与焊缝界面区由母材侧较大晶粒和焊缝的细小晶粒交错形成,熔池金属与母材铝之间没有明显的分界线,焊接接头界面熔合良好;与未加夹层相比,加入中间夹层Cu和Pb后,焊接接头力学性能提高,其中Pb的作用优于Cu的,试样断口均具有韧性断裂特征。     

Fe-Al系金属间化合物中的微观缺陷和电子密度

对二元Fe-Al合金，含Cr和Si的Fe3Al合金的正电子寿命谱测量表明：随着二元Fe-Al合金中Al含量的增加，空位浓度增加，微孔洞的开空间增大。在Al含量高于40％原子分数）的B2－FeAl合金中存在着较高的空位浓度和开空间相当于Fe中的10－15个空位聚集体的微空洞。在B2－FeAl和D03－Fe3Al合金中，晶格中最邻近的Fe-Al原子对之间发生Fe-d-Alp杂化使用。Al的3p电子与Fe的3d电子被局域化并形成共价键。导致合金中的自由电子密度降低。二元Fe-Al合金中的平均电子密度随着Al含量的增加而下降。用Cr元素对Fe3Al进行合金化。合金基体和晶界处的自由电子密度均增加；而加入Si元素，合金基体和晶界处的自由电子密度均减小。讨论了Fe-Al合金的微结构对其力学性能的影响。     

合金元素在ZrCr2 Laves相中的晶格占位及其对力学性能的影响

应用Rietveld模拟计算和实验X射线衍射分析合金元素V、Nb和Mo在ZrCr2 Laves相金属间化合物中的晶格占位，研究合金化对ZrCr2 Laves相力学性能的影响。研究结果表明：合金元素V和Mo占据ZrCr2 Laves相金属间化合物中Cr原子的晶格位置，而Nb则占据Zr原子的晶格；添加合金元素V、Nb和Mo使ZrCr2 Laves相化合物硬度及脆性度降低，断裂韧度显著提高，即合金化对ZrCr2 Laves相起软化作用。初步探讨合金元素对ZrCr2 Laves相力学性能的影响机制。     

ⅥB族金属Cr, Mo和W晶格稳定性的密度泛函理论研究

采用总能赝势平面波方法计算了ⅥB族过渡金属Cr,Mo和W不同晶体结构的晶格常数、总能和态密度,总能计算结果确定3种元素的晶格稳定性顺序为?Ghcp-bcc>?Gfcc-bcc>0,其中bcc结构最稳定,与实验结果一致。电子结构的计算结果表明:Cr,Mo和W的s态电子极大向p态转化,部分向d态转化,增强了化学键的结合能力,形成了较高的晶体结合能,使得重金属的晶格更稳定。     

富镍NiAl金属间化合物磁性诱导固溶软化效应

采用基于密度函数理论的全势线性缀加平面波(FPLAPW)和超晶胞方法,研究了加入Fe元素对富镍NiAl金属间化合物晶格常数、磁性和剪切模量以及电子结构的作用规律.结果表明,随着Fe元素的增加,Ni62.5-xAl37.5Fex(x=0,6.25,12.5)金属间化合物的磁矩显著增大;Fe原子的磁性使Ni62.5-xAl37.5Fex化合物的晶格膨胀,并明显降低了化合物的切变模量.还就Ni62.5-xAl37.5Fex化合物电子结构的计算结果进行了讨论.     

微合金化对铝钢合金金属间化合物的第一性原理研究

材料的电子态密度对材料的导热及原子之间化学键连接具有重要的影响,文中采用基于密度泛函理论的第一性原理平面波赝势法,计算了合金元素(Cr,Mn,Mo,Ni,Ti,V和Zn)的掺杂对FeAl3电子特性的影响,以及Fel2Al39,(Fe10X2)Al39(X=Cr,Cu,Mg,Mn,Mo,Ni,Si,Ti,V,Zn)和Fe...     

冷喷涂制备纳米结构FeAl金属间化合物涂层

利用机械合金化制备纳米结构FeAl固溶体合金粉末,采用冷喷涂沉积Fe(Al)固溶体合金涂层并结合后热处理原位反应制备了纳米结构FeAl金属间化合物涂层。通过扫描电镜(SEM)、透射电镜(TEM)、X射线衍射仪(XRD)等研究了机械合金化Fe(Al)固溶体合金粉末、喷涂态Fe(Al)合金及热处理后FeAl金属间化合物涂层的组织结构特征。结果表明,球磨Fe(Al)合金粉末具有精细的层状结构,喷涂态Fe(Al)合金涂层具有不同于传统热喷涂涂层的独特层状结构,保留了与原始粉末类似的纳米结构;在500℃热处理后涂层中Fe(Al)固溶体转变为FeAl金属间化合物,其晶粒尺寸约为30 nm。     

高温结构金属间化合物及其强韧化机理

综述了自1988年以来中国科学院高温合金和金属间化合物研究组(郭建亭研究组)在高温结构金属间化合物NiAl及其合金、Ni3Al及其合金、FeAl和Fe3Al及其合金、TiAl合金以及金属间化合物环境脆性方面的主要研究成果:NiAl合金超塑性的发现及其机理研究;稀土元素改善NiAl合金的室温塑性和高温抗氧化性能;NiAl合金的韧脆转变行为及其机理;纳米晶NiAl合金及其复合材料的强韧化;内生颗粒增强NiAl基复合材料及强韧化机制;NiAl合金良好的耐高温摩擦磨损性能及自润滑机理的发现;NiAl中合金元素的作用与JJ-3合金的发展;在国际上首先发现适量Zr可韧化无硼Ni3Al合金;为使Ni3Al强韧化硼含量应加至溶解度附近;FeAl合金反常屈服峰的发现及其机理研究;微量Mg可明显改善FeAl和Fe3Al合金的室温塑性;TiAl-W-Si合金的组织、相转变和界面精细结构;金属间化合物的环境脆性实质是氢致脆性;在国际上首先用第一原理方法(DVM)研究了L12型CO3Ti的环境脆性.     

Cr、Mo对DO_3-Fe_3Al力学性能和电子结构影响的第一性原理计算

采用基于密度泛函理论的第一性原理方法,研究了Cr、Mo在DO_3-Fe_3Al金属间化合物中的占位以及对Fe_3Al力学性能和电子结构的影响。研究显示:Cr、Mo在Fe_3Al中优先替代Al原子;Cr、Mo的添加均提升了Fe_3Al的体模量、剪切模量、弹性模量以及塑性,其中Mo对Fe_3Al的模量以及塑性的提升效果更明显;Cr和Mo同时添加提高了Fe_3Al的体模量、剪切模量、弹性模量,然而略微降低了其塑性。电子结构和电荷密度分析表明:Cr、Mo对Fe_3Al力学性能提高的主要原因是Cr、Mo的s,p和d轨道电子参与了Fe_3Al的电子杂化,Cr、Mo增加了Fe_3Al的成键峰数量,且增加了Fe_3Al中原子间的重叠电子数。此外,Cr、Mo减弱了Fe_3Al中Fe-Fe间电子云的方向性。     

快速凝固Al—Fe—V—Si合金微结构Mossbauer谱研究

用Mossbauer谱研究了快速凝固Al－Fe－V－Si合金的微结构，结果表明，合金中Fe原子存在α－Al（Fe），α－Al（Fe－Fe）替代固溶体及α－Al13（Fe，V）3Si金属间化合物三种组态，高温热曝露状态除4.3％Fe合金（原子分数）α－Al（Fe－Fe）组态消失外，其它合金组态类型不变，但含量发生相对变化，急冷态和退火态α-Al晶格常数随合金中Fe含量增加呈现不同程度的下降趋势，归因于两种状态组分原子Fe，V和Si含量的变化。     

Cr、Mo对DO3-Fe3Al力学性能和电子结构影响的理论研究

采用基于密度泛函理论的第一性原理方法,研究了Cr、Mo在DO₃-Fe₃Al 金属间化合物中的占位、以及Cr、Mo对Fe₃Al力学性能和电子结构的影响。研究显示：Cr、Mo在Fe₃Al中优先替代Al原子;Cr、Mo的添加均提升了Fe₃Al的体模量、剪切模量、弹性模量以及塑性,其中Mo对Fe₃Al的模量以及塑性的提升效果更明显。电子结构和电荷密度分析表明：Cr、Mo对Fe₃Al力学性能提高的主要原因是Cr、Mo的s,p和d轨道电子参与了Fe₃Al的电子杂化,Cr、Mo增加了Fe₃Al的成键峰数量,且增加了Fe₃Al中原子间的重叠电子数,此外Cr、Mo减弱了Fe₃Al中Fe-Fe间电子云的方向性。     

First principles study of site substitution of ternary elements in NiAl

Site substitution of ternary elements in ordered compounds influences the electronic structure and hence the properties of compounds at the continuous level. The electronic structure and binding energy of a number of NiAl-X alloy systems (X=Ti, V, Cr, Mn, Fe, Co, Zr, Nb, Mo, Hf, Ta, W, Si, Ga, or Ge) were calculated using the discrete variational cluster method based on the local density approximation of the density functional theory. The site preference of the ternary additions to NiAl was investigated by employing the Bragg–Williams model to analyse the calculated binding energy. The results show that all the considered ternary elements possess stronger preference to the Al sublattice sites than a Ni atom does. A new method of identifying sublattice substitution of ternary additions in NiAl was proposed by comparison of the binding energies per atom of the ternary and the binary clusters involving the fourth nearest neighbours. The analysis suggests that Fe and Co atoms occupy the Ni sublattice sites, whereas Si, Ga and Ti atoms occupy the Al sublattice sites. The remaining elements may substitute for both sublattices: Mn is most likely to go for the Ni sublattice; V, Cr, Zr, Nb, Mo, Hf, Ta, W and Ge have a larger preference for the Al sublattice, but Cr and W do not show significant preference to any sublattice. The densities of states involving alloying additions of Co, Si and Cr were further investigated to clarify the site preference of the alloying additions.     

NiAl力学性质合金化效应的第一原理计算

采用第一原理赝势平面波方法,计算几种合金化元素X(X=Cr、Mn、Fe、Co和Cu)与不同Fe含量(0,3.125%,4.167%,6.25%,摩尔分数)(NiFe)Al超胞的几何与电子结构,并采用如下几个力学参数:弹性常数C44、Cauchy压力参数(C12-C44)、弹性模量E和剪切模量G及比值G/B0等,表征和评判了合金化元素X与不同Fe含量对NiAl金属间化合物延性与硬度的影响。结果表明:高浓度(6.25%)合金化虽可提高NiAl晶体的硬度,但却导致NiAl延展性降低,合金化后NiAl硬度增加的次序为:(Ni7Mn)Al8>(Ni7Co)Al8>(Ni7Fe)Al8>(Ni7Cr)Al8>(Ni7Cu)Al8>NiAl,其延性降低次序则与硬度增加次序相反;随着Fe含量的升高,NiAl晶体的硬度增加,但其使硬度增加的上限约为4%,而随着Fe含量的降低,NiAl晶体的延性逐步增大,当Fe含量低到一定程度时,可改善NiAl晶体的本征脆性。     

A first principles study of the influence of alloying elements on TiAl: site preference

The electronic structure and binding energy of a number of TiAl-X alloy systems (X=V, Cr, Mn, Fe, Co, Ni, Y, Zr, Nb, Mo, Hf, Ta, W, Ga, Ge, In or Sb) were calculated using the discrete variational cluster method, based on the local density approximation of the density functional theory. The site preference of the ternary additions to TiAl was investigated by means of the binding energy data and the Bragg–Williams model. The results showed that Y, Zr, Nb, Mo and Sb preferentially occupy the Ti sublattice sites, Ga and In occupy the Al sublattice sites, while V, Mn, Cr, Co and Ge may occupy either site, depending on the Ti/Al ratio. Investigation of the total and local densities of states for representative elements showed that the substitution behaviour of ternary additions in TiAl is determined by the electronic structure of the systems. The present predictions of the site preference of alloying elements in TiAl show good agreement with the most recent experimental findings.     

Effect of Al and Al/Mo addition on microstructure and magnetic properties of sintered Nd22Fe71B7 magnets

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Effects of inclusions on the precipitation of chi phases and intergranular corrosion resistance of hyper duplex stainless steel

During the initial stage of aging heat treatment at 850 °C, inclusions such as (Cr, Mn, Al) oxides and (Cr, Mn, Al, Fe) oxides of a hyper duplex stainless steel act as preferential precipitation sites for the chi phase like ferrite/austenite phase boundaries and ferrite/ferrite grain boundaries. The chi phase is precipitated around the inclusions due to the blocking and piling up the alloying elements such as Mo and W around the inclusions. The precipitation of Mo and W enriched chi phase around the inclusions decreases the intergranular corrosion resistance due to the formation of Mo and W depleted zones.     

Influence of alloying on the thermodynamic stability of FeAl B2 phase

Ab initio calculations are performed to study the site preference occupation for the transition metals additive in FeAl (B2) and their influence on the thermodynamic stability of this phase. It was found that alloying by Ni results in significant stabilization of the phase. Alloying by V slightly stabilizes and alloying by Cr slightly destabilizes the structure. Our calculations predict that V prefers to occupy Al position in defectless FeAl, Ni occupies Fe position, and Cr shows slight preference to occupy the position of Al. When the vacancy on the Fe site is formed in the vicinity of alloying transition metals, V and Ni atoms remain on the same sites as in perfect FeAl, while Cr changes to its preferable site.     

大气等离子喷涂球磨Fe-Al合金制备FeAl涂层及其结构表征

FeAl金属间化合物具有良好的抗高温氧化和硫化、抗高温冲蚀性能与较高的高温强度,且密度小、成本低。将FeAl用作SOFC支撑体材料,不仅可提高SOFC的高温强度,而且可显著降低其制作成本。本研究采用机械合金化工艺制备了Fe–35Al粉末,通过大气等离子喷涂(APS)制备了FeAl涂层。利用XRD、SEM表征了球磨粉末及热处理前后涂层的微观结构。研究结果表明,通过大气等离子喷涂球磨粉末,可以制备出FeAl金属间化合物涂层,涂层经800℃热处理30h后,可提高FeAl相的有序度。     

High Temperature Performance of an FeAl Laser Coated 9Cr1Mo Steel

The isothermal high temperature corrosion behavior of an FeAl coating, coated on 9Cr1Mo steel through laser surface alloying, was studied in atmospheres of pure oxygen and O₂ + 1 %SO₂. The specimens were tested at 500, 600 and 700 °C for 4–100 h. The mass change of the specimens versus time of exposure was used to study the kinetics of oxidation. The coating degradation through interdiffusion of alloying elements between the surface layer and substrate was investigated by long-term oxidation tests in air. OM, SEM, FESEM, EDS and EPMA analyses were used to study the oxidation behavior of the intermetallic coating. The results showed excellent oxidation/sulfidation resistance of the coated material due to a negligible growth rate of the oxide scale. However, the coating was degraded because of the interdiffusion of Al and Fe atoms between the coating and substrate after prolonged exposure to elevated temperatures.