碳化物价电子结构及其界面电子密度分析

运用固体与分子经验电子理论计算了六种过渡金属碳化物(MC)的价电子结构及其部分低指数晶面的电子密度.计算结果表明:MC最强键为最近邻M-C键,相邻(111)面间以最强键结合,滑移困难.通过对NiAl和MC的不同晶面的共价电子密度的分析发现:(110)NiAl和(100)MC在一级近似范围内基本上保持连续;采取适当的制备工艺,使复合材料中存在尽可能多的(110)NiAl∥(100)MC,有可能使这种复合材料具有更优异的力学性能.     

铁素体基Ti-Mo微合金钢超细碳化物析出规律

利用光学显微镜、透射电镜和能谱分析等方法对两种不同Ti含量的铁素体基Ti--Mo微合金钢中析出相的尺寸、分布特征、析出规律和成分进行了研究.结果表明:钢中绝大多数析出相为超细碳化物,尺寸小于10 nm,析出相尺寸呈正态分布.随着Ti质量分数由0.072%增到0.092%,析出粒子平均尺寸增大,分布峰值向粒子尺寸增大的方向移动.Ti--Mo微合金钢具有栅格状的相间析出方式,栅格间距受冷速的影响较大,晶内和靠近晶界处的栅格间距不同.能谱分析发现,不同尺寸的粒子Mo含量不同,较大颗粒(50 nm左右)析出相中不含Mo,小颗粒(20 nm)中碳化物是Ti和Mo的复合析出相,且随着粒子尺寸的减小,成分中Mo所占比重增大.     

Ab initio total energy calculation of the dynamical stability of noble metal carbides

The structural, electronic, vibrational and thermodynamical properties of transition metal carbides RuC, RhC, PdC and AgC are investigated using the plane-wave pseudopotentials method within the generalized gradient approximation (GGA) in the frame of density functional theory (DFT). There is a good agreement between present theoretical and available experimental theoretical data in the case of ground state properties such as lattice parameter and bulk modulus. The electronic band structure of these compounds show that all compounds except RuC in zinc blende phase are metallic in nature. RuC in zinc blende phase is semiconducting in nature with an indirect band gap. The phonon properties of RhC, PdC and AgC are investigated for the first time. The phonon frequencies in the phonon dispersion curves are positive throughout the Brillouin zone for zinc blende RuC and AgC and rocksalt RhC and PdC indicating dynamical stability for these compounds in the said phases. Temperature variation of thermodynamical properties for noble metal carbides are calculated and discussed.     

Theoretical study of the structural, elastic, electronic and thermal properties of the MAX phase Nb2SiC

Structural, elastic, electronic and thermal properties of the MAX phase Nb₂SiC are studied by means of a pseudo-potential plane-wave method based on the density functional theory. The optimized zero pressure geometrical parameters are in good agreement with the available theoretical data. The effect of high pressure, up to 40 GPa, on the lattice constants shows that the contractions along the c-axis were higher than those along the a-axis. The elastic constants C_ij and elastic wave velocities are calculated for monocrystal Nb₂SiC. Numerical estimations of the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, average sound velocity and Debye temperature for ideal polycrystalline Nb₂SiC aggregates are performed in the framework of the Voigt-Reuss-Hill approximation. The band structure shows that Nb₂SiC is an electrical conductor. The analysis of the atomic site projected densities and the charge density distribution shows that the bonding is of covalent-ionic nature with the presence of metallic character. The density of states at Fermi level is dictated by the niobium d states; Si element has a little effect. Thermal effects on some macroscopic properties of Nb₂SiC are predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variations of the primitive cell volume, volume expansion coefficient, bulk modulus, heat capacity and Debye temperature with pressure and temperature in the ranges of 0-40 GPa and 0-2000 K are obtained successfully.     

Superconductivity and Chemistry

The microscopic theory of superconductivity worked out by Bardeen, Cooper, and Schrieffer led to a fundamental understanding of the phenomenon. However, this theory does not provide a materials aspect. Starting from the special situation of chemical bonding in carbides and carbide halides of the rare earth metals a general view of the origin of superconductivity is developed, based on a tendency for (pairwise) localization of conduction electrons. This approach is tested in terms of special features in the electronic band structure and compared with existing physical models of electron pairing in real space. Its applicability to high-temperature superconductors discovered during the last decade is discussed.     

The carbides RE2MnC4 (RE = Y,Er, Tm) with Er2FeC4-type structure

The title compounds were prepared from coldpressed pellets of the elemental components by arcmelting. They crystallize with the orthorhombic Er₂FeC₄-type structure, which was refined from X-ray data of an Er₂MnC₄ single crystal: Ibam, a = 760.4(1)pm, b = 937.1(1)pm, c = 504.0(1)pm, R = 0.021 for 524 structure factors and 17 variable parameters. Y₂MnC₄ does not become superconducting down to 1.7 K. Chemical bonding in these compounds is briefly discussed.     

Study of energy-band structures,some thermomechanical properties and chemical bonding for a number of refractory metal carbides by the LMTO-ASA method

The energy-band structures of V, Nb, VC, NbC and WC have been calculated with the use of the linearized method of “muffin-tin” orbitals (LMTO-ASA). The calculated band structures are in good agreement with a previous self-consistent APW calculation. The prominent features of the band structures for WC are a particularly wide 5d W, 2p C band, and also the presence of a separate 5d W band below the Fermi level. The values of the lattice constants, bulk moduli, sound velocities, Debye temperatures and melting temperatures have been calculated and are in reasonable agreement with experiment. It is shown that the high values of the bulk moduli of VC and NbC are explained by the hybridization between s- and p-metal states and 2s C, 2p C states, while the extreme value of the modulus for WC is due mainly to the covalency resulting from 5d W, 2s C and 2p C hybridization.     

硬质合金混合料制备过程中的质量控制

对硬质合金混合料制备过程中的配料、湿磨、干燥制粒过程的质量控制分别进行了讨论。分析了影响混合料质量的各种因素 ,以及对出现的问题提出了解决措施。     

电渣重熔过程冷却强度对含镁H13钢中碳化物的影响

研究电渣重熔过程冷却强度对含镁H13钢凝固组织和碳化物偏析的影响.采用光学显微镜、扫描电镜、透射电镜、X射线衍射仪等分析凝固组织及碳化物的特征.研究发现,钢锭的凝固组织均为马氏体组织、残余奥氏体及一次碳化物.H13钢电渣锭中主要析出的一次碳化物为V8C7、MC、M23 C6及M6C.随着冷却强度增加,电渣锭边部碳化物的尺寸减小且分布更加均匀,但是碳化物的类型不发生变化.电渣重熔过程中冷却强度增加促进钢中镁对夹杂物的变性能力,经过镁变性后生成的MgO· Al2O3为TiN的析出提供形核质点,MgO· Al2 O3和TiN的复合夹杂物能够促进一次碳化物异质形核,从而细化一次碳化物.     

硬质合金涂层技术及其进展

首先概述了硬质合金涂层技术的研究现状,接着对涂层机理和涂层方法进行探讨,并对主要涂层工艺进行比较,最后结合实际应用,对硬质合金涂层技术的新进展进行了总结。