Effects of Ru on the microstructure and phase stability of a single crystal superalloy

Two experimental single crystal superalloys, the Ru-free alloy and the Ru-containing alloy with[001] orientation, were cast in a directionally solidified furnace, while other alloying element contents were kept unchanged. The effects of Ru on the microstructure and phase stability of the single crystal superalloy were investigated. γ' directional coarsening and rafting were observed in the Ru-free alloy and Ru-containing alloy after long-term aging at 1070℃ for 800 h. Needle-shaped σ topologically close packed (TCP) phases precipitated and grew along the fixed direction in both the alloys. The precipitating rate and volume fraction of TCP phases decreased significantly by adding Ru. The compositions of γ and γ' phases measured using an energy-dispersive X-ray spectroscope (EDS) in transmission electron microscopy (TEM) analysis showed that the addition of Ru lessened the partition ratio of TCP forming elements, Re, W and Mo, and decreased the saturation degrees of these elements in γ phase, which can enable the Ru-containing alloy to be more resistant to the formation of TCP phases. It is indicated that the addition of Ru to the Ni-based single crystal superalloy with high content of the refractory alloying element can enhance phase stability.     

Influence of minor boron on the microstructures of a second generation Nibased single crystal superalloy

Boron is added into single crystal superalloys as a micro-alloying element to strengthen low angle grain boundaries.However,systematic investigations on the effect of boron on microstructures of single crystal superalloys are limitedly reported.The effect of boron on as-cast and heat-treated microstructures was investigated in two experimental Ni-based single crystal superalloys containing 3 wt% Re.The current results indicated that the volume fraction of(γ+γ′)eutectic and M_3B_2 borides was evidently increased,while the number of micropores was evidently decreased with the addition of 0.02 wt% boron.The(γ+γ′)eutectic could not be dissolved completely due to the lower incipient melting temperature caused by the formation of M_3B_2 borides.Meanwhile,the M_3B_2 borides were found to be enriched with indispensable strengthening elements Cr,Mo,W and Re,and this may lower the strengthening effect and cause stress concentration during high temperature creep.     

The first-principles study on the doping effect of Re in Ni3A1

Using first-principles density function for molecules method (DMol) and discrete variational method (DVM) based on the density functional theory, we studied the doping effect of Re in Ni3Al. The structure relaxation and the alloying energy show that Re has a strong A1 site preference and leads to the local deformation, which is in agreement with the experimental results and other theoretical results. In addition, the charge density difference and the bond order show that Re can strongly enhance the interatomic interaction between the nearest neighbor atoms. From the density of states and the Pauli spectrum, we find that resonance states and localized states are induced by doping Re, and the doped Re atom forms the hybridized bond with the nearest neighbor atoms.     

The first-principles study on the doping effect of Re in Ni3Al

Using first-principles density function for molecules method （DMol） and discrete variational method （DVM） based on the density functional theory, we studied the doping effect of Re in Ni3Al. The structure relaxation and the alloying energy show that Re has a strong Al site preference and leads to the local deformation, which is in agreement with the experimental results and other theoretical results. In addition, the charge density difference and the bond order show that Re can strongly enhance the interatomic interaction between the nearest neighbor atoms. From the density of states and the Pauli spectrum, we find that resonance states and localized states are induced by doping Re, and the doped Re atom forms the hybridized bond with the nearest neighbor atoms.     

硼对第二代镍基单晶高温合金显微组织的影响

硼(B)是强化镍基单晶合金小角度晶界的重要微量元素,但目前关于B对镍基单晶合金显微组织影响的系统报道非常有限。通过对3种不同B含量(质量分数分别为0、0.01%、0.02%)的第二代镍基单晶合金DD11铸态及热处理态组织定量表征,研究了B对相转变温度、(γ+γ′)共晶组织、硼化物的影响。结果表明:B显著降低合金的固液相线,提高铸态共晶组织体积分数;0.01%B的加入,合金中未出现M3B2型硼化物相;而0.02%B的加入,显著促进了骨架状硼化物的形成,降低合金初熔点,引起残余共晶含量的大幅度提高;骨架状硼化物吸收较多的Cr、Mo和W等元素,降低合金的固溶强化效果,可导致单晶合金基体的蠕变性能大幅度降低。研究结果对认识单晶合金中微量元素B的作用机理及优化B成分范围具有理论指导意义。     

Effect of trace boron on microstructural evolution and high temperature creep performance in Re-contianing single crystal superalloys

The effect of trace B on the microstructure and creep properties under 1100 °C/130 MPa in three single crystal superalloys with various levels of B(0, 0.01 and 0.02 wt %) additions was investigated. Compared with the boron-free alloy, the creep rupture life decreased slightly for the alloy with 0.01 wt % B, but dropped obviously for the 0.02 wt% B contained alloy. The low B addition had a slight effect on the main element compositions ofγ/γ′ by the high precision atom probe tomography(APT) analysis and no significant change of γ/γ′ misfit was observed. However, the contents of Re, Mo, Cr in γ phase were decreased with the high B addition, resulting in the decrease of γ/γ′ misfit and increase of the spacing of γ/γ′ interfacial dislocation networks. Meanwhile, the residual(γ+γ′) eutectics and borides with a large volume fraction obviously decreased the creep rupture properties in the high B addition alloy. This study is helpful for understanding the boron's role of strengthening mechanism in high temperature creep of Ni-base single crystal superalloys.     

Effects of Mo addition on microstructure of a 4th generation Ni-based single crystal superalloy

The effects of Mo addition on the microstructure of a 4th generation Ni-based single crystal superalloy were investigated. Mo addition significantly promoted elements Mo, W and Re partition into γ phase and enhanced absolute lattice misfit at 1100 ?°C. The increase of Mo concentration from 2 ?wt% to 4 ?wt% also decreased the content of eutectic islands and the segregation ratios of other alloying elements in the as-cast state, especially Re and W. After heat treatments, the size of γ′ phase and width of γ channels decreased slightly with higher Mo content. More Mo additions slightly enhanced the segregation behavior of Re while reducing the segregation behavior of Mo. However, it revealed that the primary and secondary dendrite arm spacings were barely affected by Mo addition.     

再论铁磁合金中的局部内应力问题

针对铁磁合金阻尼性能实验中出现的“瑞利现象”和“左移现象”[4～ 8] ,对溶质原子局部内应力源模型 [1] 作了改进 ,提出了位错与溶质原子交互作用局部内应力源模型 ,并通过测定Fe- Cr- Al和 Fe- Cr- Al- Si合金的矫顽力及晶格参数对合金的局部内应力进行了讨论 .结果指出 :只有施行充分的再结晶退火以充分降低合金的内应力 ,才能使铁磁合金的阻尼性能得到充分发挥 ;在不降低磁畴壁能密度 [14 ]的前提下 ,只有选择那些引起晶格畸变尽量小的原子作为合金元素才能有效地提高合金的阻尼性能     

Effect of the withdrawal rate on the microstructure and thermal durability of a third-generation single crystal superalloy

Single crystal Ni-based superalloys are the typical structural materials for high-pressure turbine blades, and their microstructure is critical in determining their mechanical properties. The withdrawal rate is a key parameter affecting the microstructure during the single crystal growth process. In the present work the effect of the withdrawal rate on the microstructure of a third-generation single crystal superalloy containing 6.8 ?wt% Re has been investigated, and the creep resistance of the alloy determined. The results showed that increased withdrawal rate refined the dendritic structure, reduced dendritic arm spacing, promoted the growth of secondary tertiary dendrites and decreased solidification segregation with a reduced size of γ′ phase. The porosity density of the as-cast alloy first decreased and then increased with the withdrawal rate, while the minimum porosity densityoccurred when the alloy was under the solidification condition of withdrawal rate of 4.5 ?mm/min. The maximum creep rupture life of 326.4 ?h of the heat-treated alloys under the test condition of 1100 ?°C/140 ?MPa also appeared at the alloys under the withdrawal rates of 4.5 ?mm/min. It is believed that the minimum porosity density and reduced size of the γ′ phase may be the main reasons for the enhanced creep rupture life of the alloys with withdrawal rates of 4.5 ?mm/min. This investigation provides theoretical support and a practical basis for the development of third-generation single crystal superalloys.     

High temperature creep mechanisms of a single crystal superalloy: A phasefield simulation and microstructure characterization

The high temperature creep behavior of a single crystal Ni-based superalloy was studied by combined experimental and numerical methods. The creep test results showed that the creep curves exhibited a three-stage feature. The qualitative explanations for each stage of the creep curves were carried out based on the microstructure characterizations of γ/γ′ phases and dislocations. An elastoplasticity incorporated phase-field model was developed to provide quantitative understanding on directional coarsening(rafting) of γ′ phase. The simulation results showed that the directionality of γ′ coarsening was induced by both dislocation activity in γchannels and elastic inhomogeneity between γ and γ' phases, therein the dislocation activity played a major role.This findings provide new insights into the design of novel single crystal superalloys with improved creep properties.     

无钴高强高韧钢中奥氏体相价的电子结构

利用固体与分子经验电子理论(EET)对无钴高强高韧钢奥氏体中含碳与不含碳晶胞的价电子结构进行了计算和分析·得到含碳晶胞的nA值大于不含碳晶胞的nA值,故在相的转变中主要考虑含碳晶胞的影响·在含碳晶胞中合金元素Ni,Si,Cr,Mo与碳原子形成偏聚区,且Ni,Si与C的结合力比Cr,Mo的大,偏聚区能降低C的扩散能力,阻碍位错运动,推迟马氏体相变;使基体中保持高度的位错,也会导致材料中有一定数量的残余奥氏体,并细化奥氏体晶粒,使转变的马氏体尺寸减小,这对材料的韧性有利·     

Hot-corrosion behavior associated with the evolution of corrosion scales of a Ni-based superalloy in molten salts

The degradation of Ni-based superalloys in molten salts is closely related with the evolution of corrosion scales. In this work, the evolution of corrosion scales, the characteristics of the scale/alloy matrix interface associated with the corrosion mechanisms and the corrosion kinetics of a Ni-based superalloy Ni–20 Cr–18 W in molten salts were investigated. The outer surface of the corrosion scales was composed of numerous flakes. From the cross-sectional view, the scales gradually presented a...     

The effect of Al and Cr elements on the oxidation resistance of MoSi_2 via first-principles calculation

The properties of structure, energy and oxidation resistance of interstitial and substitutable MoSi_2 systems have been investigated using the density functional theory. The calculated lattice constants for pristine MoSi_2 confirm the early experimental results. In the interstitial MoSi_2, the impurity energy of O atom was computed for the stable interstitial site in the systems. The results reveal that the O atom prefers to occupy the Oct2 site with the lowest impurity energy. In the substitution MoSi_2, the Si sites tend to be substituted with Al and Cr atoms,whereas, Mo sites do not behave like the Si sites. The co-substitution of Al/Cr atoms and the direction of the O diffusion in MoSi_2 have been analyzed as well. The results from electronic structural analysis indicate that the SiO bond is the main factor to inhibit the diffusion of O, and the alloying elements of Al and Cr contribute to the oxidation resistance of MoSi_2.     

MSn_（10）（M=Sc,Ti,V,Cr,Mn,Fe,Co,Ni）团簇的稳定性和磁性研究

采用密度泛函理论（density functional theory,DFT）中的广义梯度近似（generalized gradient approximation,GGA）对Sn11团簇的4种同分异构体（对称性分别为D5h,D5d,D4h,D4d）的几何结构、电子结构计算研究,得出对称性为D5d的团簇最稳定.将Sn11团簇的中心原子替换成过渡金属原子成为MSn10（M=Sc,Ti,V,Cr,Mn,Fe,Co,Ni）团簇,对其稳定性和磁性进行了分析.在Sn11团簇中将中心原子替换成过渡金属原子后,束缚能都变小了,说明过渡金属原子的替换提高了原锡团簇的稳定性,其中NiSn10团簇的束缚能最小,稳定性最强.过渡金属原子都具有一定的磁性,当把这些原子掺入锡团簇后,过渡金属原子的磁性都有所减弱,其中MSn10（M=Sc,Ti,V,Ni）团簇的磁性完全消失,其原因在于掺杂后,团簇中各原子的电荷分布发生了变化.     

Electronic structure of edge dislocation of core-doped Ti in Fe

The electronic structure of an edge dislocation doped Ti lying in the (001) plane with Burgers Vector along [100] direction in body-centered cubic iron is investigated using the first principles discrete variational method (DVM) based on the density-functional theory. The binding energy, impurity formation energy, interatomic energy, Mulliken orbital populations and charge density difference are presented in this paper. By calculating the binding energy of the clean dislocation system and the Ti-doped system, it is found that the binding energy of Ti-doped dislocation system is lower than that of the clean dislocation system, which implies that the Ti-doped dislocation system is more stable than the clean dislocation system. The calculated result of the impurity formation energy predicts the trapping effect of dislocation core for Ti, which shows that Ti atom prefers to occupy the place at the dislocation core. The calculated results of the interatomic energy and the difference charge density of dislocation doped Ti system indicate that the stronger bonding formed between the Ti impurity and its neighbor Fe atoms will affect the mechanical property of edge dislocation. Considering the influence of Ti on the electronic structure and the energies, we can predict that the trace Ti in transition metal Fe with dislocation defect can give a significant contribution to the solid solution hardening effects and will influence the mechanical property of materials.     

Cr含量对Fe3Al合金电子结构及力学性能影响的第一性原理

采用基于密度泛函理论的第一性原理方法研究了Cr含量对DO3-Fe3 Al合金电子结构及力学性能的影响.通过计算掺杂前后体系的形成热和结合能明确Cr在超晶胞模型中的占位;通过计算各体系的弹性模量、布居、态密度及差分电荷密度揭示了Cr对Fe3 Al合金力学性能影响的微观机制.结果表明:含量为3.125 at.％时,Cr优先...     

Theoretical study on Fe-Al clusters: geometric structure, bonding law and electronic structures

Structures of the small Fe-Al clusters with different atom proportion are calculated using the B3LYP method in density functional theory (DFT). Calculated results show that the Al atoms lose electrons easily while the Fe atoms capture electrons easily. The most stable geometry is the bonding between Fe and Fe atoms and between Fe and Al atoms with the largest possibility, and the cluster stability law with the same atom proportion accords with the change of the highest occupied molecular orbital (HOMO) energy and the entropy of cluster system. Moreover, the electronic structure study of the ground-state Fe3Al and Fe2CrAl clusters shows that the substitution of Cr atom for the Fe atom located at the next neighboring site of Al atom reduces localized electrons not only between Al atom and the next neighboring Cr atom, but also between Al atom and the nearest neighboring Fe atom. Although the substitution increases the plasticity and the magnetism of intermetallic compound, the stability of the system slightly decreases. Our theoretical results agree well with the experimental results.     

奇数类富勒烯团簇结构的遗传算法和密度泛函理论研究

用遗传算法(GA)和密度泛函理论(DFT)相结合的方法，对实验中所观察到的奇数高碳团簇(C51～C59)及相关的含Rh富勒烯团簇的结构进行了计算，首先利用遗传算法对奇数高碳团簇C51～C59的结构进行搜索，找出其最低能量结构，然后在此基础上利用B3LYP／3—21G方法对相应的奇数高碳团簇结构进行再优化，利用遗传算法得到了比已报道的能量更低的奇数高碳团簇C51～C59的基态结构，计算所得的奇数高碳团簇具有准笼状类富勒烯结构，其最低能量异构体都含有一个两配位的碳原子，在金属富勒烯C14Rh的结构中，Rh原子取代C55上两配位的碳原子而形成取代型类富勒烯结构。对奇数高碳团簇及含Rh富勒烯团簇的结合能和结构参数进行了计算，还讨论了奇数高碳团簇异构体的结构随能量的变化。     

First-principles investigation of the alloying effect of Ta and W on γ -TiAl

The alloying effect of the refractory elements Ta and W on the electronic structure of y-T\A\ is investigated by using the first-principles discrete variational method within the framework of density functional theory. The impurity formation energy result indicates that Ta and W can stay steadily in the TiAl system by way of substitution. The Mulliken population, density of states and charge density difference results show that Ta and W both give rise to the strong interaction between themselves and the neighboring host atoms. The alloying effect of the two elements onγ-TiAl is the same.