Ab initio study of structural,electronic, and elastic properties of M<Subscript>2</Subscript>SbP (M = Ti,Zr, and Hf)

This study predicts the structural behaviour of selected M₂SbP compounds with the same structure as MAX phases. Zero pressure results of the lattice parameters, equilibrium volume, and the internal parameter Z_M are calculated with an error less than 3%. Band structure, total and partial density of states were calculated and show the metallic character of these phases. Moreover we observed strong hybridising states; M d–P p, and M d–Sb p. The pressure dependence of the volume, and the lattice parameters were studied. The stiffness of M–P, and M–Sb bonds was discussed in term of relative length change under hydrostatic pressure. Hf₂SbP present the highest bulk modulus and the unidirectional elastic modulus C₃₃ is slightly greater than C₁₁.     

Reinvestigation and superstructure of La3.67[Fe(C2)3]

The lanthanum iron carbide La_3.67[Fe(C₂)₃] was prepared from the elements by argon arc-melting followed by annealing. The crystal structure of the ternary phase was reported previously (space group P6₃/m with a=878.7(2) pm, and c=535.1(1) pm) [A.M. Witte, W. Jeitschko, Z. Naturforsch. 51b (1996) 249-255]. In the present work the compound was reinvestigated by X-ray powder and single crystal diffraction, and was further characterized by metallographic methods and chemical analyses. Our diffraction data clearly reveal a superstructure with weak superstructure reflections in the space group P6₃/m with a=879.26(8) pm and c=1604.59(15) pm, thus tripling the previously reported subcell. The crystal structure (refinement to R1=0.044 and wR2=0.075 for 1387 unique reflections and 60 variables) contains Fe(C₂)₃ trigonal planar groups with the C₂ ligands bonded end-on to the Fe atoms. The C-C distance is typical for a double bond. La atoms as the least electronegative component surround the complex anions and form a framework of face-sharing tricapped trigonal prisms. The resulting hexagonal channels at 0, 0, z of the partial structure with chemical composition La₃FeC₆ are occupied by four additional La atoms per unit cell. These La atoms are fully ordered within a linear chain and display a Peierls-like distortion pattern. However, no long-range order in the a−b plane has been observed due to the random orientation of the chains. Because of the two different orientations which are possible for each chain the situation is similar to an Ising model on a triangular lattice.     

改性硫氧镁胶凝材料的配制及性能研究

为确定工业级轻烧氧化镁粉与七水硫酸镁溶液配制改性硫氧镁胶凝材料的最优参数,分别研究了不同氧化镁/七水硫酸镁摩尔比,硫酸镁溶液浓度及水稳剂水玻璃对硫氧镁胶凝材料工作和力学性能的影响.结果表明:随着氧化镁/硫酸镁摩尔比的提高,硫氧镁水泥的初凝时间逐渐缩短,流动性逐渐降低,抗压和抗折强度逐渐提高;随着七水硫酸镁浓度的提高,硫氧镁水泥的抗压抗折强度也呈现增长趋势,MgO:MgSO4·7H2O:H2O摩尔比为14:1:12时,硫氧镁胶凝材浆体的28d抗压和抗折强度分别达到38.3MPa和7.0MPa.耐水性研究表明,加入氧化镁质量2%的水玻璃可以很好地改善硫氧镁水泥的耐水性.     

基于一氧化碳、二氧化碳和氧气分子吸附为探针的碳化钼、碳化钨、氮化钼和氮化钨的表面化学性质：密度泛函理论分析

作为具有吸引力的电极材料,过渡金属碳化物与氮化物被应用在许多电化学储能及能量转换领域. 本工作中,通过密度泛函理论计算,以及一氧化碳 （CO）, 二氧化碳（CO₂）和 氧气（O₂）分子的吸附来表征钼和钨的碳化物及氮化物,如碳化钼（Mo₂C）、碳化钨（W₂C）、氮化钼（Mo₂N）和氮化钨（Mo₂C）的表面化学性质. 这些探针分子可为研究钼和钨的碳化物及氮化物表面在酸性/碱性的氧化还原性质提供衡量方法. 计算结果表明,CO₂分子的吸附发生在路易斯碱位,其碱性降低顺序为α-W₂C(001) > α-W₂N(001) > β-Mo₂C(001) > γ-Mo₂N(100). 此外,CO和O₂分子吸附可用于评估上述碳化物及氮化物的还原能力,其还原性减小顺序为β-W₂C(100) > α-Mo₂C(100) > α-W₂N(001) > α-W₂C(001) > β-Mo₂C(001) > γ-Mo₂N(100). 由于还原本性,使得上述这些碳化物和氮化物成为在各种催化反应中有可能取代贵金属的良好候选材料.     

Y2O3对再生 WC-8Co 硬质合金组织的影响

以锌熔回收WC-Co复合粉末为原料,采用常规硬质合金生产工艺制备出不同Y2O3含量的再生WC-8Co硬质合金。通过激光粒度分析、SEM及EDS等方法研究了粉末的粒度、再生合金的组织及Y2O3在再生合金中的分布。研究结果表明：Y2O3的添加量为0．4％时,Y2O3可以显著改善再生硬质合金的组织;当Y2O3添加量为1．5％时,其再生硬质合金发生了严重的Y2O3偏聚现象。Y2O3的添加量是影响再生WC-8Co硬质合金组织的重要因素。     

硬质合金压力烧结炉优化操作智能决策支持系统及其应用

为提高硬质合金压力烧结炉的能量利用系数,挖掘生产潜力,采用基于传统的热平衡计算、神经网络、自适应变尺度混沌优化算法等相结合的集成建模方法研制一套操作优化智能决策支持系统.该系统具有自学习和自适应的特点,并已成功地应用于硬质合金压力烧结炉中.应用结果表明,用该系统优化出的操作参数指导生产, 各项生产指标显著提高,硬质合金压力烧结炉年产量提高5.5%,系统终点预报误报率小于4.5%,每年实际降低用电成本约50万元.     

Austenite layer and precipitation in high Co–Ni maraging steel

In high Co–Ni maraging steel, austenite has a great effect on the fracture toughness of the steel and the precipitated carbides are the main strengthening phase. In this study, both austenite layers and precipitation were observed and their formation theory was analyzed by Thermo-Calc simulation and several reported results. TEM and HRTEM observation results showed that the thickness of the austenite layers was about 5–10 nm and the length of the needle-like precipitated carbides was less than 10 nm. The carbides maintained coherent or semi-coherent relation with the matrix.     

聚酯纤维在软土路基中的应用

路基同时受到环境与荷载的作用,其稳定性关系着道路的安全性和耐久性。为提高软土地基的稳定性,开展了对软土地基粉土替换为聚酯纤维增强的水泥土的实验研究,试验证明该方法可以有效的提高软土路基的稳定性。将含量为由0‰到1.7‰的聚酯纤维掺入水泥稳定土混合料,对其干缩试验结果进行分析,并通过Cubic数值拟合得出试件性能随聚酯纤维掺量不同的变化规律为:δ=0.072Fs3-0.181Fs2+0.076Fs+0.017,并由此初步确定了聚酯纤维的最佳掺量为0.770 6‰,为工程实践提供了理论依据。     

基体梯度结构对TiN涂层硬质合金抗氧化性能的影响

采用阴极弧蒸发涂层工艺在均质和梯度硬质合金基体上沉积TiN涂层;运用金相观察、XRD检测和SEM分析,研究基体梯度结构对TiN涂层硬质合金抗氧化性能的影响,对涂层硬质合金氧化开裂过程进行分析。研究结果表明:基体结构梯度化后,TiN涂层的表面形貌由平整状变为网状结构;梯度基体表面韧性区的存在提高了TiN涂层硬质合金的抗氧化性能;在800℃氧化2 h后,2种涂层硬质合金边缘开裂,生成大量的氧化物;梯度基体涂层硬质合金开裂程度比均质基体涂层硬质合金的小。     

电化学加工YT15硬质合金表面形貌特征实验研究

由于所含碳化物粉末与黏结金属的电极电位差等原因,硬质合金电化学加工的阳极表面蚀除过程较碳钢和其他金属更为复杂.以YT15硬质合金为实验对象,对试件原始表面进行统一加工条件下的研磨处理,使之具有一致的表面状态.在此基础上进行电化学加工实验,以SEM图像结合轮廓曲线,分析表面微观形貌的横向特征和纵向特征,获得表面材料溶解的特点和规律.实验发现,使用不同电解液获得的表面微观形貌特征差异显著,加工过程中的表面微观形态和腐蚀规律及变化特性也各不相同.研究认为,不同电解液产生的不同阳极表面膜特性和硬质合金材料固有的多组分特征是导致这种差异的原因,抑制硬质合金同类材料的边界腐蚀是获得良好加工效果的关键.NaOH去钝化能力较强,溶解速度快,适于成型加工电解液;NaNO_3及NaCl具有良好的钝化成膜能力,阳极膜无序破坏容易导致不均匀腐蚀,纯电化学加工不容易获得良好的加工效果,但通过合理施加外力控制阳极膜的有序破坏,则可提高表面质量,具有作为复合光整加工电解液的潜力;H_2SO_4+H_3PO_4成膜较均匀,活化作用较好,具有抑制材料不均匀溶解的能力,适用于具有一定表面质量要求条件下同时达到特定成型效果的加工.