Alloying effects of refractory elements in the dislocation of Ni-based single crystal superalloys

The alloying effects of W, Cr and Re in the [100] (010) edge dislocation cores (EDC) of Ni-based single crystal superalloys are investigated using first-principles based on the density functional theory (DFT). The binding energy, Mulliken orbital population, density of states, charge density and radial distribution functions are discussed, respectively. It is clearly demonstrated that the addition of refractory elements improves the stability of the EDC systems. In addition, they can form tougher bonds with their nearest neighbour (NN) Ni atoms, which enhance the mechanical properties of the Ni-based single crystal superalloys. Through comparative analysis, Cr-doped system has lower binding energy, and Cr atom has evident effect to improve the systemic stability. However, Re atom has the stronger alloying effect in Ni-based single crystal superalloys, much more effectively hindering dislocation motion than W and Cr atoms.     

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.     

Unit-cell design for two-dimensional phase-field simulation of microstructure evolution in single-crystal Ni-based superalloys during solidification

Phase-field simulation serves as an effective tool for quantitative characterization of microstructure evolution in single-crystal Ni-based superalloys during solidification nowadays. The classic unit cell is either limited to γdendrites along 001 crystal orientation or too ideal to cover complex morphologies for γ dendrites. An attempt to design the unit cell for two-dimensional(2-D) phase-field simulations of microstructure evolution in single-crystal Ni-based superalloys during solidification was thus performed by using the MICRESS(MICRostructure Evolution Simulation Software) in the framework of the multi-phase-field(MPF) model,and demonstrated in a commercial TMS-113 superalloy. The coupling to CALPHAD(CALculation of PHAse Diagram) thermodynamic database was realized via the TQ interface and the experimental diffusion coefficients were utilized in the simulation. Firstly, the classic unit cell with a single γ dendrite along 001 crystal orientation was employed for the phase-field simulation in order to reproduce the microstructure features.Then, such simple unit cell was extended into the cases with two other different crystal orientations, i.e., 011 and 111 . Thirdly, for 001 crystal orientations, the effect of γ dendritic orientations and unit cell sizes on microstructure and microsegregation was comprehensively studied, from which a new unit cell with multiple γdendrites was proposed. The phase-field simulation with the newly proposed unit cell was further performed in the TMS-113 superalloy, and the microstructure features including the competitive growth of γ dendrites,microsegregation of different solutes and distribution of γ′ grains, can be nicely reproduced.     

Formation mechanisms and control method for stray grains at melt-back region of Ni-based single crystal seed

An experimental study together with numerical simulation was conducted to investigate the formation mechanisms and control methods for stray grains at melt-back of seed in this paper. The numerical simulation results showed that the convex solid/liquid (S/L) interface changed very slowly into a concave interface during the initial solidification stage and the undercooling was slightly affected by the S/L curvature change. The formation of stray grains below melt-back interface at seed perimeter could be suppressed with the decrease of clearance between the seed and mold. However when the clearance was further decreased to 0, an orientation deviation layer formed originated from the deformation of un-melted seed caused by different expend coefficient between the seed and mold. The nucleation of stray grains above the melt-back interface at the seed perimeter could be suppressed using the mold with small surface roughness. The isolated un-melted dendrite stem at semi-solid mushy of the seed with the large original primary dendrite spacing transfer to complex network structure, suppressing the formation of the stray grains, when the primary dendrite spacing of seed decreased or the seed underwent solution heat treatment. Then, the formation mechanisms of the stray grains at the melt-back region are discussed based on above results, and a method is proposed to suppress the formation of the stray grains for preparing single crystal components by re-used seed.     

Effects of temperature and stress on the creep behavior of a Ni3Al base single crystal alloy

The creep behavior and microstructure of a Ni3Al base single crystal alloy IC6SX with [001] orientation under the testing conditions of 760 ℃/593 MPa, 980 ℃/205 MPa, and 1100 ℃/75 MPa were investigated. The experimental results showed that Alloy IC6SX had good creep resistance and its creep resistance at elevated temperatures was similar to the second generation nickel-base single crystal alloy containing Re. TEM analysis indicated that the dislocation configuration and movement pattern were different under different temperature and stress conditions. It has been found that under the test condition of 1070 ℃/137 MPa the dislocations moved within the γ channel during the primary creep stage, and the motion of dislocations were prevented by the matrix of γ′ phase, which reduced the creep rate of the alloy. In the secondary creep stage, dislocations cut into the γ′ phase from the γ/γ′ interface. However in the third creep stage, the dislocation pileups were observed in both γ and γ′ phase, and dislocation multiplication occurred when the dislocations with different Burgers vector met and reacted each other.     

Inhibition of stray grains at melt-back region for re-using seed to prepare Ni-based single crystal superalloys

Assisted by the mold preinstalled an alumina tube into seed segment, the influence of the original primary dendrite spacing of seed on the formation of stray grains at melt-back region was investigated during Ni-based single crystal casting using seeding method. The results showed that the interface reaction between the seed and mold as well as the formation of stray grains at the surface of seed were avoid using an alumina tube with surface roughness of 0.35 μm as the mold inner wall. As the original primary dendrite spacing of the seed decreased to less than 201 μm, the morphology of un-melted solid phase in semi-solid zone changed from isolated dendrite stem to the complex network, resulting in the inhibition of the formation of stray grains inside of the seed. The seed with original primary dendrite spacing of 201 μm was also successfully re-used to fabricate single crystal casting.     

Deformation behavior and creep properties of Co-Al-W-based superalloys: A review

Co-Al-W-based superalloys may become a next generation of high-temperature structural materials used in the hot-section of gas turbine because of the discovery of γ’-strengthening mechanism. The current understanding of deformation behavior and creep properties of Co-Al-W-based superalloys is reviewed in this study. It is found that the Co-Al-W-based superalloys have strong anomalous yield stress behavior and better creep properties, making it as an attractive candidate for high-temperature stru...     

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.     

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.     

Effect of temperature and stress on high temperature creep behavior of Ni3Al-based single crystal superalloy

The creep behavior and dislocations mechanism of the Ni₃Al-based single crystal alloy IC6SX with [001] orientation were investigated under the testing conditions of 1100 ?°C/137 ?MPa, 1100 ?°C/120 ?MPa and 1070 ?°C/137 ?MPa. It was observed that the temperature and stress had a significant effect on the high temperature creep life of the single crystal alloy. As the temperature was reduced from 1100 ?°C to 1070 ?°C, the creep life increased from 65.07 ?h to 313.8 ?h. As the stress was reduced to 120 ?MPa, the creep life increased to 243.3 ?h. Under the high temperature and low stress condition the dislocations entered the γ′ phase by climbing caused by the atomic diffusion, instead of slipping.     

PP与PA6共混相容性的分子、介观动力学模拟

运用分子动力学(MD)和介观动力学(Meso Dyn)方法,分别从微观和介观层面研究不同PP/PA6(10/90、30/70、50/50、70/30、90/10)共混比的相容性和结构相貌。MD模拟中比较Flory-Huggins参数(χAB)和临界作用参数(χC)以及分子间C-C原子对径向分布函数。结果显示:当PP/PA6混合比为10/90和90/10时相容性较好,其他混合比的相容性很差。为获得介观层次混合体系的相貌结构,运用Meso Dyn方法研究混合物平衡态的等密度图并计算混合物的有序度参数,结果发现:PP/PA6共混比为10/90和90/10时混合物有序度参数略小于0.1;而其他混合比体系的有序度参数都大于0.1,介观模拟得到的结果和微观模拟的结果高度一致,验证了计算机模拟的准确性。     

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.     

Molecular dynamics simulation of a single polymer in hydrophilic nano-slits

The behavior of a single polyethylene polymer in aqueous solution confined between two hydrophilic walls is studied with molecular dynamics （MD） simulations. The thickness of the nano-slit ranges from 1.26 to 3.15 nm, which is comparative to the polymer dimension. A monotonic transition from 3D- to 2D-like configurations is observed as the distance between the two walls narrows. Monomers are compressed into several layers and the preferred bond orientations alternate between parallel and normal to the walls accordingly. The diffusivity in the direction parallel to the wall is always larger than the one perpendicular to it. Calculation of the entropy and enthalpy changes during the folding of the polymer chain alone cannot explain the spontaneous process. The corresponding increase in water entropy due to volume expansion may be large enough to result in the overall free energy decrease.     

分子动力学模拟三乙烯二胺准晶体的可控晶体生长

由于三乙烯二胺结晶均匀度和大小不一,且传统结晶工艺不可控,严重影响了其使用性能,且制约了后续产品的研发.采用分子动力学模拟,研究了三乙烯二胺在温度253～413 K下的准晶生长.通过研究准晶的势能、分子排布、密度、扩散系数、径向分布函数和N—N原子的取向性来表征影响效果.模拟结果表明:三乙烯二胺准晶体随着温度的升高,总...     

High temperature oxidation behavior of aluminide on a Ni-based single crystal superalloy in different surface orientations

An investigation on oxidation behavior of coated Ni-based single crystal superalloy in different surface orientations has been carried out at1100 ℃. It has been found that the {100} surface shows a better oxidation resistance than the {110} one, which is attributed that the {110}surface had a slightly higher oxidation rate when compared to the {100} surface. The experimental results also indicated that the anisotropic oxidation behavior took place even with a very small difference in the oxidation rates that was found between the two surfaces. The differences of the topologically close packed phase amount and its penetration depth between the two surfaces, including the ratio of α-Al2O3 after 500 h oxidation, were responsible for the oxidation anisotropy.     

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。     

纳米粒子介电泳的分子动力学模拟

为研究微流体环境下纳米粒子的介电泳现象并分析其介电泳特性,采用非平衡态分子动力学方法对纳米胶体粒子及其周围溶剂粒子进行建模.介电泳模拟之前,通过对系统能量和温度的趋衡过程进行模拟,使纳米胶体所处的微流体系统达到稳定状态,并得出系统能量以及温度变化过程的趋衡图.对纳米胶体模型施加非均匀电场,使胶体电偶极化.变化非均匀电场强度,研究胶体模型失效的一般规律.发现随着非均匀电场强度的增加,小离子有不断脱离大离子表面的趋势,胶体模型失效的临界电场强度参数为Eo=15s/(eó).此外,对不同极性的纳米胶体的介电泳现象进行模拟,发现在正介电泳情况下,胶体的电偶极距不断增大,且电偶极距大的胶体有较大的介电泳速度和位移.     

热等静压技术在镍基单晶高温合金中的应用研究进展

通过总结目前热等静压对镍基单晶高温的应用研究进展,阐释了热等静压对镍基单晶高温合金中的疏松等孔洞类缺陷的消除作用,分析了孔洞的愈合机理,并分别展示了应用热等静压后合金的拉伸、持久、疲劳等力学性能变化情况,同时介绍了热等静压对已服役制件组织力学性能恢复处理的研究进展、计算模拟在指导热等静压工艺研究中的作用,展望了中国热等静压技术的未来发展。     

氯化胆碱类低共熔溶剂结构与性质的分子动力学研究

低共熔溶剂是一种类离子液体的绿色溶剂,具有低饱和蒸汽压、低熔点、无毒、可降解以及价格廉价等优势,被广泛应用于科学研究和工程应用.其理化性质,如密度、黏度以及晶格结构等是开发具有特定功能溶剂及其应用的基础.本文采用分子动力学模拟的方法,利用GAFF力场计算了氯化胆碱类低共熔溶剂在293.15～353.15 K下的密度和黏度,与文献实验值的平均绝对偏差分别为0.30%和6.19%,显示出较好的一致性.同时在分子水平上,本文利用径向分布函数分析了不同体系内的结构分布以及氢键网络的形成,发现了低共熔溶剂中存在的大量氢键网络主要由Cl原子和羟基上的H原子相互作用形成的.且它们间的相互作用随着温度的升高而减弱,随着氢键供体烷基链长度的增加而增强.本文工作有助于进一步研究低共熔溶剂的组成、结构与其物理性质间的作用机制.     

经激光束处理的金属Fe的分子动力学研究

采用分子动力学和EAM势函数,建立了金属Fe固液两相模型,实现了液态金属Fe在两种不同冷却速率下的凝固过程,用以模拟激光束对金属Fe的处理。通过原子势能、径向分布函数、共同近邻分析和原子构型演化等计算方法,研究了体系演化过程和终态结构特性,得到了在冷却速率为2 K/ps和5 K/ps时固液分界面稳定传播速度分别为1.74 m/(s·K)和0.89m/(s·K);在终态时由于无序原子的存在,原固液分界面处存在能量起伏,同时在原液态部分发现了高能态的原子团簇,为研究经激光束处理后的金属Fe的力学性能提供了微观结构基础。