Effect of H impurity on misfit dislocation in Ni-based single-crystal superalloy: molecular dynamic simulations

The effect of H impurity on the misfit dislocation in Ni-based single-crystal superalloy is investigated using the molecular dynamic simulation. It includes the site preferences of H impurity in single crystals Ni and Ni₃Al, the interaction between H impurity and the misfit dislocation and the effect of H impurity on the moving misfit dislocation. The calculated energies and simulation results show that the misfit dislocation attracts H impurity which is located at the γ/γ' interface and Ni₃Al and H impurity on the glide plane can obstruct the glide of misfit dislocation, which is beneficial to improving the mechanical properties of Ni based superalloys.     

TiN/SiO2纳米多层膜的晶体生长与超硬效应

高硬度的含氧化物纳米多层膜在工具涂层上具有重要的应用价值.研究了TiN/SiO2_{2纳米多 层膜的晶体生长特征和超硬效应.一系列具有不同SiO22和TiN调制层厚的纳米多 层膜采用多 靶磁控溅射法制备；采用x射线衍射、x射线能量色散谱、高分辨电子显微镜和微力学探针表 征了多层膜的微结构和力学性能.结果表明，虽然以单层膜形式存在的TiN和SiO22分别形成 纳米晶和非晶结构，它们组成多层膜时会因晶体生长的互促效应而呈现共格外延生长的结构 特 关键词： 2纳米多层膜')" href="#">TiN/SiO22纳米多层膜 外延生长 非晶晶化 超硬效应}     

High-temperature site preference and atomic short-range ordering characteristics of ternary alloying elements in γ’-Ni3Al intermetallics

Abstract

Remarkable high-temperature mechanical properties of nickel-based superalloys are correlated with the arrangement of ternary alloying elements in L1₂-type-ordered γ′-Ni₃Al intermetallics. In the current study, therefore, high-temperature site occupancy preference and energetic-structural characteristics of atomic short-range ordering (SRO) of ternary alloying X elements (X = Mo, W, Ta, Hf, Re, Ru, Pt or Co) in Ni₇₅Al_21.875X_3.125 alloy systems have been studied by combining the statistico-thermodynamical theory of ordering and electronic theory of alloys in the pseudopotential approximation. Temperature dependence of site occupancy tendencies of alloying X element atoms has been predicted by calculating partial ordering energies and SRO parameters of Ni-Al, Ni-X and Al-X atomic pairs. It is shown that, all ternary alloying element atoms (except Pt) tend to occupy Al, whereas Pt atoms prefer to substitute for Ni sub-lattice sites of Ni₃Al intermetallics. However, in contrast to other X elements, sub-lattice site occupancy characteristics of Re atoms appear to be both temperature- and composition-dependent. Theoretical calculations reveal that site occupancy preference of Re atoms switches from Al to both Ni and Al sites at critical temperatures, T_c, for Re > 2.35 at%. Distribution of Re atoms at both Ni and Al sub-lattice sites above T_c may lead to localised supersaturation of the parent Ni₃Al phase and makes possible the formation of topologically close-packed (TCP) phases. The results of the current theoretical and simulation study are consistent with other theoretical and experimental investigations published in the literature.     

Ni/Ni3Al interface: A density functional theory study

The optimal geometries, mechanical and thermal properties, and electronic structures of the three low index (0 0 1), (1 1 0), (1 1 1) Ni/Ni₃Al thin film were studied using first principle calculations. Simulated results indicated that Ni and Al atoms in γ^′ phase preferred to place in the hollow site of Ni atoms in γ phase. In hollow site models, electronic states affected by interface localize within 2 atomic layers. While the top site model, electronic states localize within 3 atomic layers. It is also found that hollow site (1 1 0) interface has the best mechanical properties. Hollow site (0 0 1) interface is the most easily formed interface, which has the best thermodynamic properties.     

Solid-state synthesis in Ni/Fe/MgO(001) epitaxial thin films

Solid-state synthesis in Ni/Fe/MgO(001) bilayer epitaxial thin films has been studied experimentally. The phase sequence Fe/Ni→(～350°C)Ni₃Fe→(～400°C)NiFe→(～ 550°C)γ_par is formed as the annealing temperature increases. The crystal structure in the invar region consists of epitaxially intergrown single-crystal blocks consisting of the paramagnetic γ_par and ferromagnetic NiFe phases, which satisfy the orientation relationship [100](001)NiFe ∥ [100](001) γ_par. It has been shown that the nucleation temperatures of the Ni₃Fe, NiFe, and γ_par phases coincide with the temperatures of solid-state transformations in the Ni-Fe system.     

Effect of alloying Re and Ru in the edge-dislocation core of the Ni/Ni3Al interface

Investigations of alloying Re and Ru in the [110](001) dislocation core of the Ni/Ni3Al interface were conducted within the framework of density functional theory.The energetic calculations show that both elements can stabilize the [110](001) dislocation core.In the dislocation core region,Re and Ru prefer to substitute for Ni on the site in the γ-phase.Re is easier to segregate into the dislocation core region as compared with Ru;it especially prefers to substitute for Ni on the γ-(Ni)1 site.     

SiO2的赝晶化及AlN/SiO2纳米多层膜的超硬效应

采用反应磁控溅射法制备了一系列不同SiO₂层厚度的AlN/SiO₂纳米多层膜，利用X射线衍射仪、高分辨透射电子显微镜和微力学探针表征了多层膜的微结构和力学性能，研究了SiO₂层在多层膜中的晶化现象及其对多层膜生长方式及力学性能的影响. 结果表明，由于受AlN六方晶体结构的模板作用，溅射条件下以非晶态存在的SiO₂层在其厚度小于0.6 nm时被强制晶化为与AlN相同的六方结构赝晶体并与AlN形成共格外延生长. 由于不同模量的两调制层存在晶格错配度，多层膜中产生了拉、压交变的应力场，使得多层膜产生硬度升高的超硬效应. SiO₂随层厚的进一步增加又转变为以非晶态生长，多层膜的外延生长结构受到破坏，其硬度也随之降低. 关键词： 2纳米多层膜')" href="#">AlN/SiO₂纳米多层膜 赝晶化 应力场 超硬效应     

二元Ni-Al合金极端条件下的弹性和热力学性能：全电子准谐波近似 cited: 1)

通过在原子尺度上建模来研究Al、NiAl和Ni₃Al合金在极端高温和高压下的点阵常数、弹性常数、弹性模量、泊松比和弹性各向异性因子等性质．计算得到的弹性常数均满足相应的力学稳定条件．由于NiAl和Ni₃Al具有较高的B=G值,在0～30 GPa内都属于延展性材料．通过包含电子热运动对体系吉布斯自由能贡献的全电子准谐近似方法,得到了高温高压下Al、NiAl和Ni₃Al合金的热膨胀系数、体积模量、热容和熵等．计算值与已有的实验值和理论值符合较好     

溅射压强对TiN/SiNx纳米多层膜微观结构及力学性能的影响

利用磁控溅射方法在不同溅射压强条件下制备了TiN/SiN_x纳米多层膜.多层膜的微观结构及力学性能分别用X射线衍射仪、原子力显微镜及纳米压痕仪来表征.结果表明随着溅射压强的增大,多层膜的界面变模糊,TiN层的择优取向由(200)晶面过渡到(111)晶面.与此同时,多层膜的表面粗糙度增大,硬度和弹性模量随溅射压强的增大而减小.多层膜力学性能的差异主要是由于薄膜的周期性结构及致密度存在差异所致. 关键词： x多层膜')" href="#">TiN/SiN_x多层膜 界面宽度 表面形貌     

Effect of Pt on interdiffusion and mechanical properties of the γ and γ′ phases in the Ni–Pt–Al system

The effect of Pt on the growth kinetics of the γ′-[Ni(Pt)]₃Al ordered intermetallic phase and the γ-Ni(Pt, Al) solid solution diffusion rates of the species, hardness and elastic modulus was examined by employing the diffusion couple experimental technique. Experiments were conducted by using the β-Ni(Pt)Al phase and Ni(Pt) alloy couples, each of which had a fixed amount of Pt (5, 10 and 15 at. %) in both the end members so that the Pt content is more or less constant throughout the interdiffusion zone. The results suggest that the growth kinetics of both phases and the average effective interdiffusion coefficients of Ni and Al increase with the increase in Pt content. Nanoindentation studies across the compositional gradients show that the mechanical properties of the intermetallic phase in the superalloy are relatively insensitive to the presence of Pt but are more sensitive to the Ni/Al ratio. In contrast, the marked variation in the hardness of the γ phase were noted, increasing markedly with Al concentration in a given couple and also increasing with increasing Pt content. Possible causes for the observed variations are discussed.     

Point-defect properties of and sputtering events in the {001} surfaces of Ni3Al I. Surface and point-defect properties

Constant-area and fully relaxed molecular dynamics methods are employed to study the properties of the surface and point defects at and near {001} surfaces of bulk and thin-film Ni, Al and Ni₃Al respectively. The surface tension is larger than the surface energy for all {001} surfaces considered in the sequence: Al (1005?mJ?m^?2)<?Ni₃Al (mixed Ni–Al plane outermost, 1725?mJ?m^?2)<?Ni₃Al (all-Ni-atoms plane outermost, 1969?mJ?m^?2)<?Ni (1993?mJ?m^?2). For a surface of bulk Ni₃Al crystal with a Ni–Al mixed plane outermost, Al atoms stand out by 0.0679?Å compared with the surface Ni atoms and, for the all-Ni-atoms surface, Al atoms in the second layer stand out by 0.0205?Å compared with Ni atoms in the same layer. Vacancy formation energies are about half the bulk values in the first layer and reach a maximum in the second layer where the atomic energy is close to the bulk value but the change in embedding energy of neighbouring atoms before and after vacancy formation is greater than that in the bulk. Both the vacancy formation energy and the surface tension suggest that the fourth layer is in a bulk state for all the surfaces. The formation energy of adatoms, antisite defects and point-defect pairs at and near {001} surfaces of Ni₃Al are also given.     

Structure and mechanical properties of Al/AlN multilayer with different AlN layer thickness

Nanometer scale Al/AlN multilayers have been prepared by dc magnetron sputtering technique with a columnar target. A set of Al/AlN multilayers with the Al layer thickness of 2.9 nm and the AlN layer thickness variation from 1.13 to 6.81 nm were determined. Low angle X-ray diffraction (LAXRD) was used to analyze the layered structure of multilayers. The phase structure of the coatings was investigated with grazing angle XRD (GAXRD). Mechanical properties of these multilayers were thoroughly studied using a nanoindentation and ball-on-disk micro-tribometer. It was found that the multilayer hardness and reduced modulus showed no strong dependence on the AlN layer thickness. Al2.9 nm/AlN1.13 nm multilayer had more excellent tribological properties than single layers and other proportion multilayers with a lowest friction coefficient of 0.15. And the tribological properties of all the multilayers are superior to the AlN single layer.     

Si3N4在h-AlN上的晶体化与AlN/Si3N4纳米多层膜的超硬效应

采用反应磁控溅射法制备了一系列具有不同Si₃N₄层厚度的AlN/Si₃N₄纳米多层膜,利用X射线衍射仪、高分辨透射电子显微镜和微力学探针表征了多层膜的微结构和力学性能.研究了Si₃N₄层在AlN/Si₃N₄纳米多层膜中的晶化现象及其对多层膜生长结构与力学性能的影响.结果表明,在六方纤锌矿结构的晶体AlN调制层的模板作用下,通常溅射条件下以非晶态存在的Si₃N₄层在其厚度小于约1nm时被强制晶化为结构与AlN相同的赝形晶体,AlN/Si₃N₄纳米多层膜形成共格外延生长的结构,相应地,多层膜产生硬度升高的超硬效应.Si₃N₄随层厚的进一步增加又转变为非晶态,多层膜的共格生长结构因而受到破坏,其硬度也随之降低.分析认为,AlN/Si₃N₄纳米多层膜超硬效应的产生与多层膜共格外延生长所形成的拉压交变应力场导致的两调制层模量差的增大有关. 关键词： 3N₄纳米多层膜')" href="#">AlN/Si₃N₄纳米多层膜 外延生长 赝晶体 超硬效应     

镍基单晶超合金Ni/Ni3Al晶界的分子动力学模拟

在镍基单晶超合金中，由于单晶Ni的晶格常数比单晶Ni₃Al的稍小，在Ni/Ni3Al晶界面 上必然要出现错配.采用分子动力学模拟了镍基单晶超合金的Ni/Ni₃Al晶界的结 构，考虑 了两个不同的初始模型，并进行了分子动力学弛豫.弛豫的结果均表明：由于晶格的差异形 成的错配能不是通过长程晶格错配的方式来释放，而是通过在局部区域形成位错的方式释放 的.由于Ni₃Al相周围Ni相环境的不同，形成的位错也有所不同. 关键词： 镍基单晶超合金 晶界 分子动力学模拟     

射频溅射微晶NiOxHy膜电致变色性能及其机理研究

研究了射频溅射制备的NiO_x膜的电致变色性能,发现富氧非理想化学配比的NiO _x(x>1)膜具有变色活性,这种膜出现Ni³⁺和Ni²⁺的混 合价态,当H^＋注入并占据Ni空位时,导致Ni³⁺的t_2g 能级被填满,Ni³⁺被阴极还原为Ni²⁺引起光学透明,即为漂白态; 反之,H⁺被萃取出NiO 关键词： xH_y膜')" href="#">NiO_xH_y膜 电致变色     

Effects of alloying element on stabilities,electronic structures,and mechanical properties of Pd-based superalloys

The thermodynamic stabilities, electronic structures, and mechanical properties of the Pd-based superalloys are studied by first principles calculations. In this work, we discuss the effect of Pd-based superalloys made from Al, Si, Sc, Ti,V, Cr, Mn, Fe, Cu, Zn, Y, Zr, Nb, Mo, Tc, Hf, Ta, W, Re, Os, Ir and Pt, and we also calculate a face centered cubic(fcc)structure 2 × 2 × 2 superalloy including 31 Pd atoms and one alloying element T M(Pd_(31)TM). The mixing energies of these Pd-Based superalloys are negative, indicating that all Pd-based superalloys are thermodynamically stable. The Pd_(31)Mn has the lowest mixing energy with a value of-0.97 eV/atom. The electronic structures of the Pd-based superalloys are also studied, the densities of states, elastic constants and moduli of the mechanical properties of the Pd-based superalloys are determined by the stress-strain method and Voigt–Reuss–Hill approximation. It is found that Pd_(31)TM is mechanically stable, and Pd_(31)Tc has the largest C_(11), with a value 279.7 GPa. The Pd_(31)Cr has the highest bulk modulus with a value of299.8 GPa. The Pd_(31)Fe has the largest shear modulus and Young's modulus with the values of 73.8 GPa and 195.2 GPa,respectively. By using the anisotropic index, the anisotropic mechanical properties of the Pd_(31)T M are discussed, and threedimensional(3 D) surface contours and the planar projections on(001) and(110) planes are also investigated by the Young modulus.     

Characterization of the surface topography and nano-hardness of Cu/Ni multilayer structures

This article describes the results of a study of Cu/Ni multilayer coatings applied on a monocrystalline Si(100) silicon substrate by the deposition magnetron sputtering technique. Composed of 100 bilayers each, the multilayers were differentiated by the Ni sublayer thickness (1.2 to 3 nm), while maintaining the constant Cu sublayer thickness (2 nm). The multilayer coatings were characterized by assessing their surface topography using atomic force microscopy and their mechanical properties with nano-hardness measurements by the Berkovich method. The tests showed that the hardness of multilayers was substantially influenced by the thickness ratio of Cu and Ni sublayers and by surface roughness. The highest hardness and, at the same time, the lowest roughness was exhibited by a multilayer structure with a Cu-to-Ni sublayer thickness ratio of 2:1.5.     

Magnetization reversal and domains structures in (Co/Ni/Co/Pt) multilayers

Multilayers of [Co/Ni(t_Ni)/Co/Pt]_×4 are investigated for different Ni insertion layer thicknesses. The resulting magnetic properties and magnetic domain structures are compared with [Co/Ni]_×8 multilayers. As determined by magneto-optical Kerr effect microscopy and a vibrating sample magnetometer measurements, all multilayers exhibited a perpendicular magnetic anisotropy. It is found that the nucleation field and magnetic coercivity of [Co/Ni(t)/Co/Pt]_×4 multilayers are lower than (Co/Ni)_×8 and decreased with Ni thickness. Magnetization decay measurements reveal that these multilayers did not show an exponential decay behavior as was observed in rare earth transition metal alloys. Very narrow wires will remain stables for several hours even with an applied magnetic field closer to the coercivity. Insertion of very thin Ni in (Co/Pt) multilayers offers a good way to optimize the magnetic properties of the material and adjust the domain size for nanowire-based devices.     

Figure Error Correction by Reflection Wavefront Control of Cu K<Subscript>α</Subscript> Grazing Incidence Multilayer Mirrors

Reflection phase and amplitude of grazing incidence multilayer mirrors for CuK_α radiation have been studied theoretically to evaluate phase correction effects of multilayer surface milling, which revealed good possibilities of correcting mirror substrate figure errors for focusing and imaging application. The mirror multilayers composed of base materials of Cu and Ni were studied in combination with Al, Be, C, Mg and Si for high reflectivity at a grazing angle of 3° incidence. The theoretical surface milling of Cu/Al multilayers of a period thickness of 1.478 nm provides phase correction of 1.7° per period, which corresponds to an accurate correction of substrate figure errors at a rate of 0.007 nm per period. Thus, the milling after the multilayer fabrication, compared to the milling before the multilayer fabrication, enables far more accurate phase correction with 200 times finer control.     

有机金属化学气相沉积法制备的Ni/Al2O3纳米复合材料的氢吸附

研究了通过有机金属化学气相沉积技术及单源分子前躯体方法制备的Ni/Al₂O₃纳米复合材料的氢吸附(存储). 在冷壁的有机金属化学气相沉积反应器中,通过降解Ni(acac)₂粉末基底上的[H₂Al(OtBu)]₂制备的Ni/Al₂O₃纳米复合材料. 通过X射线粉末衍射、扫描电镜、透射电镜以及能量色散型X射线荧光光谱等技术表征该复合材料. 采用自制Sievert's设备研究该复合材料的氢吸附(存储),可以储存约2.9%(重量比)的氢.