Pressure‐induced incompressibility and point singularity of mechanical properties of TaC in NiAs‐type structure

The structural and elastic properties of TaC in NiAs‐type structure under high pressure have been investigated using first principles calculations based on density functional theory. Results indicate that the incompressibility along the c‐axis of TaC exceeds that of diamond under higher pressure. Particularly, an interesting point singularity exists in its mechanical properties as the pressure increases from 20 GPa to 40 GPa. The minimal shear modulus, Young's modulus, Debye temperature, and maximum Poisson ratio of TaC are simultaneously obtained at 28 GPa. The calculations of hardness indicate that the NiAs‐type TaC crystal possesses excellent mechanical properties. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

烧结压力对碳化钽陶瓷维氏硬度的影响

为了探究烧结压力对不同晶粒尺寸碳化钽(TaC)力学性能的影响,通过高温高压技术对纳米、微米尺寸TaC粉末进行高温高压烧结,制备不同烧结条件下的块状TaC陶瓷。利用X射线衍射等表征方法对烧结样品的物相、元素分布、压痕形态进行表征,结果表明:TaC在烧结过程中物相稳定,且无杂质渗入。利用维氏硬度计对不同烧结压力(3.0、4.0和5.5 GPa)条件下的3种陶瓷样品进行维氏硬度测试,并进行微观结构分析,结果表明:随着烧结压力由3.0 GPa提升到5.5 GPa,微米尺寸TaC的维氏硬度(21.0 GPa)优于3.0、4.0 GPa下的纳米尺寸TaC维氏硬度(17.5、19.2 GPa)。此外,研究发现,测试维氏硬度时,3.0 kg应用载荷对测试TaC维氏硬度更加精确。研究结果对结构陶瓷烧结和超高温陶瓷硬度研究具有指导意义。     

Fabrication of protective tantalum carbide coatings on carbon fibers using a molten salt method

Protective tantalum carbide (TaC) coatings were fabricated successfully on carbon fibers in the temperature range of 950-1100 °C using a molten salt method. A salt mixture composed of LiCl-KCl-KF was used as a reaction medium in which the tantalum and the carbon fiber substrates reacted to form the TaC coatings. The structure and morphology of the TaC coatings were characterized by XRD, SEM and EDX analyses. The results show that the reaction temperature and time have significant influence on the thickness, integrity and surface morphology of the TaC coatings. A uniform, adherent and crack-free TaC coating can be obtained by controlling the reaction temperature and time. Thermo-gravimetric analysis indicated that the oxidation resistance of the carbon fibers was improved remarkably by coating them with a high-quality TaC layer.     

TaC微粒对Ti-6Al-4V合金微弧氧化层结构和性能的影响

为了提高钛合金表面微弧氧化层在海洋环境中的抗腐蚀和耐磨损性能,在硅酸盐系电解液中添加不同浓度粒径在1 μm左右的TaC微粒,制备了 TaC掺杂微弧氧化层.通过扫描电子显微镜、能谱仪和X射线光电子能谱仪等对微弧氧化层的形貌、元素组成及其化学状态进行表征与分析,并对比评价了钛合金表面TaC掺杂微弧氧化层的厚度、表面粗糙度、...     

Influence of TaCl5 partial pressure on texture structure of TaC coating deposited by chemical vapor deposition

TaC was deposited on graphite substrate with different TaCl₅ partial pressure at 800 °C and 1200 °C by chemical vapor deposition. Microstructures and texture structures of the prepared coatings were researched with X-ray diffraction and scanning electronic microscopy. When the coating deposition process is controlled by surface reaction kinetics (800 °C), TaCl₅ partial pressure had little influence on the microstructure and texture structure of the coating. When the coating formation process is controlled by diffusion kinetics (1200 °C), the microstructure, texture structure of the prepared TaC grains vary greatly with TaCl₅ partial pressure. In the diffusion controlled process, the increasing of TaCl₅ partial pressure will result in the changing of gas supersaturation, and then the occurrence of secondary nucleation, which is the main reason for the changing of coating morphology and texture structure. With the help of competitive growth in (1 0 0) and (1 1 1) directions, the formation mechanism of the different texture coatings are discussed in detail. In addition, a diffusion model of deposition species around step-edge-corner was also proposed to explain the growth mechanism of the texture coatings.     

Valence electronic structure of tantalum carbide and nitride

The valence electronic structures of tantalum carbide (TaC) and tantalum nitride (TaN) are studied by using the empirical electronic theory (EET). The results reveal that the bonds of these compounds have covalent, metallic and ionic characters. For a quantitative analysis of the relative strength of these components, their ionicities have been calculated by implanting the results of EET to the PVL model. It has been found that the ionicity of tantalum carbide is smaller than that of tantalum nitride. The EET results also reveal that the covalent electronic number of the strongest bond in the former is larger than that of the latter. All these suggest that the covalent bond of TaC is stronger than that of TaN, which coincides to that deduced from the first-principles method.     

Effects of Ta on microstructure and microhardness of Ni based laser clad coating

Through addition of Tantalum, fine TaC particles were in situ synthesized in a NiCrBSi alloy laser clad composite coating. Microstructure, microhardness and abrasive wear resistance of the composite coating were investigated. The result showed that TaC particles were dispersed in Ni based alloy composite coating, refining the microstructure of the coating after laser cladding. Amount of coarse primary carbides such as M7C3 and eutectic of γ-Ni + M23C6 substantially decreased because the formation of TaC particles suppressed the formation of M7C3 and M23C6. On the one hand, fine TaC particles acted as hard phase, which improved the microhardness of the composite coating; on the other hand, a decrease in amount of the coarse M7C3 and eutectic of γ-Ni + M23C6 reduced the crack susceptibility of the Ni based composite coating. Also, Ta element improved the abrasive wear resistance of the Ni based coating.     

NH3在TaC(0001)表面吸附和解离的第一性原理研究

采用自旋极化密度泛函理论(DFT)并结合周期平板模型的方法,研究了NH₃在TaC表面的吸附和分解反应机理.表面能计算结果显示,以Ta为终止的TaC(0001)面为最稳定的表面;NH₃分子通过其孤对电子优先吸附在顶位top位,而NH₂和H最稳定吸附位置为三重hcp位,NH和N吸附在三重fcc位.过渡态结果表明氮原子的复合反应脱附为整个反应的限速步骤.电子结构计算结果表明,NH3分子及其片段通过其N原子的2p_z轨道与底物Ta的5d_z2轨道混合吸附于表面.随着脱氢反应的进行,电荷转移现象变得逐渐明显,吸附质和底物之间的电荷转移在加速NH₃脱氢催化过程中发挥重要作用.