温度对金刚石涂层膜基界面力学性能的影响

利用分子动力学方法建立了硬质合金基底金刚石涂层膜基界面模型, 并采用Morse势函数和Tersoff势函数相互耦合的方法来表征模型内原子间的相互作用关系, 在此基础上对不同温度(0–800 K)条件下硬质合金基底金刚石涂层膜基界面的力学性能进行了分子动力学仿真计算. 结果表明: 当温度由0 K上升到800 K的过程中, 金刚石涂层膜基界面拉伸强度呈下降趋势, 并且在0–300 K范围内下降趋势明显, 在300–800 K范围内下降趋势缓和; 体系能量随温度的变化具有相同的下降趋势.     

涂层界面结合强度检测研究(Ⅱ)：涂层结合界面应力检测系统

利用X射线衍射技术(XRD)测试了涂层及其基体材料的应力及其变化规律，建立了一种涂层结合界面应力检测系统，进行界面结合状态的检测研究.利用涂层从基体脱粘前后的界面应力变化量，结合涂层材料的物性参数和涂层-基体系统温度场参数，用涂层残余应力衍射峰来表征涂层与基体的结合强度，创立一种研究检测涂层结合强度理论的实验新方法，适用于各种热障涂层的界面结合强度测量. 关键词： X射线衍射法(XRD) 界面结合强度 涂层 残余应力     

基于第一性原理的Si/SiC、Al/SiC界面成键特性和结合强度对比研究

采用半固态搅拌铸造法制备Al Si7-Si C复合材料,并利用真空压铸工艺实现了其近净成形,结合第一性原理计算方法研究了共晶Si对Si C颗粒和基体界面结合强度的影响.结果显示,在Al Si7-Si C复合材料中,发现较为严重的共晶Si偏析现象,当Si C颗粒同时处于共晶Si和α-Al边界时,形成了少量的共晶Si夹杂、被大量共晶Si包裹、完全被共晶Si包裹三种典型的界面.第一性原理计算结果显示,在C端和Si端的Si/Si C界面中,弛豫后top Si¹配位方式具有最大的粘附功,与Al/Si C界面相比,Si/Si C界面具有更高的结合强度.Si偏析相提高了界面处的电荷密度,因而具有更好的界面结构稳定性.     

Ta和Re对Ni/Ni3Al相界面断裂强度和蠕变强度的影响

采用基于密度泛函理论和广义梯度近似的第一原理方法,探究Ta元素和Re元素在Ni/Ni3Al相界面中的相互作用及其对界面强度的影响.计算表明:在绝大多数化学计量比范围内, Ta原子优先占据γ相中的顶点Ni位, Re原子优先占据γ’相中的Al位, Re原子和Ta原子共合金化时掺杂位置不发生改变.通过格里菲斯断裂功、不稳定堆垛层错能及空位迁移能的计算,得出Ta和Re合金化都可以增强界面的格里菲斯断裂能,提高界面的结合强度,两种合金化元素均提高了体系的不稳定堆垛层错能,即提高了界面阻碍位错运动的能力和抵抗变形的能力,其中Re的单独合金化效果更好.两种元素的掺杂提高了界面上空位迁移的势垒,阻碍了空位的发射和吸收,进而提高了合金的蠕变能力.     

后处理工艺对钛基纳米金刚石涂层场发射特性的影响

采用胶带粘贴、金相砂纸摩擦、射频氢等离子体工艺对钛基纳米金刚石涂层进行了处理,分析了它们对样品的微观表征、场发射性能、发光效果的影响。首先通过电泳法将金刚石粉末移植到金属钛片上,然后经过真空热处理、表面后处理工艺形成了场发射阴极涂层,最后对样品进行了微观表征、场发射特性与发光测试。结果表明,胶带处理在场强达到10 V/μm时,场发射电流密度从50μA/cm~2增j加到72μA/cm~2;金相砂纸处理在10 V/μm场强下的场发射电流由48μA/cm~2提高到82μA/cm~2;适当的氢等离子体处理有助于降低表面功函数,使得金刚石表面的悬键被氢原子饱和,在其表面形成C—H键,进一步降低了电子亲和势,从而提高了样品的场发射性能和发光均匀性。     

微合金化元素对Fe-Al界面结合的第一性原理研究

利用第一性原理中的DFT理论研究了Fe/Al界面的能量学和电子结构,讨论了替位型掺杂的元素Zn、Mn、Ni在Fe/Al界面处的作用.结果表明:元素Zn、Mn、Ni都会优先替换界面处的Fe原子,使得界面结合能增加,体系更稳定,有利于界面的结合;跨界面的Fe原子与Al原子之间的电荷布居、键长以及差分电荷密度图的计算表明:掺杂后有利于跨界面的Fe-Al间成键,从而加强了Al层与Fe基体的结合,且结合强度由强到弱依次为:掺Zn>掺Mn>掺Ni;与实验比较吻合.最后对掺杂Zn的增韧机理加以解释.     

微合金化元素对Fe—A1界面结合的第一性原理研究

利用第一性原理中的DFT理论研究了Fe／A1界面的能量学和电子结构，讨论了替位型掺杂的元素Zn、Mn、Ni在Fe／A1界面处的作用．结果表明：元素Zn、Mn、Ni都会优先替换界面处的Fe原子，使得界面结合能增加，体系更稳定，有利于界面的结合；跨界面的Fe原子与Al原子之间的电荷布居、键长以及差分电荷密度图的计算表明：掺杂后有利于跨界面的Fe-Al间成键，从而加强了Al层与Fe基体的结合，且结合强度由强到弱依次为：掺Zn〉掺Mn〉掺Ni；与实验比较吻合．最后对掺杂Zn的增韧机理加以解释．     

用脉冲紫外激光预处理提高刀具的金刚石涂层的附着强度

采用脉冲紫外激光（XeCl,308nm）表面消融预处理方法以硬质合金为衬底制备了金刚石涂层刀具。利用压痕法对涂层结合强度进行了测试,得到了最佳预处理工艺条件。采用碳化硅增强铝合金材料对制备的金刚石涂层刀具进行了实际切削性能实验。实验结果表明：脉冲紫外激光表面消融预处理方法的采用对刀具的金刚石薄膜涂层附着强度的提高有很大的帮助。     

压力对纳米金刚石膜生长的影响

纳米金刚石膜具有高耐磨能力和低摩擦系数,在多个领域有广阔的应用前景。纳米金刚石膜可通过热丝化学气相沉积方法进行制备。其中,系统压力是关键的参数,适当的压力下可生长纳米金刚石膜,而改变压力则金刚石膜的表面形态将发生变化。实验通过不同压力下制备金刚石膜,采用扫描电镜进行形貌观察,并通过拉曼光谱确定纳米金刚石结构。实验表明,金刚石膜形态随压力变化而改变,一定压力下生长出纳米金刚石膜,降低压力则晶体颗粒变粗。分析其原因是与氢原子的运动密切相关。     

压力对纳米金刚石膜生长的影响

纳米金刚石膜具有高耐磨能力和低摩擦系数,在多个领域有广阔的应用前景。纳米金刚石膜可通过热丝化学气相沉积方法进行制备。其中,系统压力是关键的参数,适当的压力下可生长纳米金刚石膜,而改变压力则金刚石膜的表面形态将发生变化。实验通过不同压力下制备金刚石膜,采用扫描电镜进行形貌观察,并通过拉曼光谱确定纳米金刚石结构。实验表明,金刚石膜形态随压力变化而改变,一定压力下生长出纳米金刚石膜,降低压力则晶体颗粒变粗。分析其原因是与氢原子的运动密切相关。     

Ti原子与氮掺杂金刚石(001) 界面结合强度的第一性原理研究

摘 要：金属钛原子在金刚石表面的结合强度直接影响金刚石真空介电窗口的使用性能和寿命. 本文通过基于密度泛函理论的第一性原理方法研究了Ti原子与不同氮掺杂位置的金刚石（001）界面的结合能、电荷分布和稳态几何结构. 结果表明：Ti原子与N原子取代掺杂在第二层C原子处金刚石表面的结合能比未掺杂和掺杂在第三层的结合能都高,达到-7.293 eV,使得金刚石表面形成的界面结构更加稳定,结合强度更好;通过电荷分布分析,N原子掺杂在第二层金刚石表面的Ti原子上的电荷转移最明显,对金刚石表面碳原子吸附最强,也具有更好的结合强度. 与未掺杂金刚石表面形成的Ti-C键键长相比,N掺杂在第二层和第三层C原子处金刚石表面形成的Ti-C键键长比前者分别长0.051 Å和0.042 Å,略有增加.     

The formation of a diamond layer on a carbide substrate during diamond interaction with Si,WC and Co

Abstract

A diamond layer was formed on a carbide substrate in an irregular temperature field at high pressures (HP). A gradient scheme of HP cell set-up has been developed, which provides for a simultaneous impregnation of opposite planes of a diamond layer by components that differ in melting temperature. The cell temperature field has been calculated and physico-mechanical properties of the obtained composite material have been studied.     

B,N协同掺杂金刚石电子结构和光学性质的第一性原理研究

基于金刚石的稳定结构, 在实验研究的基础上, 本文采用基于周期性密度泛函理论计算了B/N单掺杂、共掺杂金刚石的晶体结构, 并就掺杂方式和掺杂后形成能进行了对比研究, 得到了B/N双掺杂的最稳定结构. 在此基础上, 进一步计算了N单掺杂及B/N共掺杂最稳定结构的吸收光谱、电子结构和态密度. 通过与实验结果对比可以看出, 较N单掺杂, B/N共掺杂的吸收光谱发生明显红移, 与实验符合较好. 计算结果表明: N原子单掺杂优先于B原子; 由于原子间的协同作用, B/N近邻共掺杂体系的形成能最低, 为掺杂的最可能结构.     

Effect of pretreatment methods and chamber pressure on morphology, quality and adhesion of HFCVD diamond coating on cemented carbide inserts

In the present investigation, diamond coating was deposited on cemented carbide substrate by hot filament chemical vapour deposition. The effect of substrate pretreatment methods and chamber pressure on morphology, quality, and adhesion of the diamond film were studied. The carbide inserts were pretreated with acid, Murakami's solution, and Murakami's solution followed by acid, respectively. The chamber pressure was set at 6.6, 13.2, 26.4, 39.6 and 66 mbar. Deposition carried out at pressure of 26.4 and 39.6 mbar on inserts pretreated with acid exhibited uniform crystal habit and provided coating-substrate adhesion adequate for machining application. Good coating morphology was obtained when deposition was done at 6.6 mbar on carbide inserts treated with Murakami's solution. Pretreatment with Murakami's solution followed by acid and deposition at 6.6 mbar also resulted in good morphology of diamond film. Indentation (Rockwell C scale) was done on diamond-coated inserts to assess coating-substrate adhesion under three loads of 294, 588 and 980 N. The diameter of the indentation crack at the coating-substrate interface was observed under SEM. The results suggested that diamond coating deposited at medium pressure of 26.4 mbar on carbide substrate treated with acid not only exhibited best morphology but also highest coating-substrate adhesion and improved machining performance.     

Influence of substrate hardness transition on built-up of nanostructured WC-12Co by cold spraying

The ability of cold spray process to retain the feedstock microstructure into coating makes it possible to deposit nanostructured WC-Co coatings. In the present study, the deposition behavior of nanostructured WC-12Co coating was examined through the surface morphology and cross-sectional structure of the deposited single WC-12Co particle impacting on the substrates with different hardness using a nanostructured WC-12Co powder. Substrates included stainless steel, nickel-based self-fluxing alloy coatings with different hardness. It was observed from the top surface and cross-section of individual WC-12Co particles that the penetration leading to particle deposition depends on substrate hardness. When the substrate surface is covered by WC-12Co particles, the hardness of the newly formed substrate, i.e. the coating, increases greatly. The significant increase of the surface hardness leads to the rebounding off of impacting particles and erosion of the deposited particles, which prohibits effective built-up of coating. However, it was found that with spray jet fixed, a deposit with a thickness up to over 700 μm can be built-up. A model involving in substrate hardness transition during deposition is proposed to explain such phenomenon, which can be employed to optimize the conditions to build up a uniform nanostructured WC-12Co coating.     

Influence of impurities on phase stability of martensites in titanium

The influence of H, C, N and O impurities on the phase stability of titanium was studied by first principles total energy calculations. The occupation energies of the impurities were estimated to identify their site preferences. All impurities considered prefer to occupy the octahedral site except for H, which tends to occupy the tetrahedral site in the β phase. Electronic structures were analyzed to clarify the intrinsic influence mechanisms of impurity on the stability of martensitic phases. It was found that the density of states around the Fermi energy, which was affected dramatically by impurity, and the bonding interactions between impurity and titanium were connected to the phase stability of Ti. Elastic constants of impurity-containing systems were estimated from curves of energy against strain to evaluate the mechanical stability of these systems. It was shown that the α″ phase can not be stabilized by impurities considered here, while the α′ phase (regardless of the impurities) and H- and C-containing β phase are thermodynamically stable and also satisfy the mechanical stability criteria.     

The effect of substrate on magnetic properties of Co/Cu multilayer nanowire arrays

Ordered Co/Cu multilayer nanowire arrays have been fabricated into anodic aluminium oxide templates with Ag and Cu substrate by direct current electrodeposition. This paper studies the morphology, structure and magnetic properties by transmission electron microscopy, selective area electron diffraction, x-ray diffraction, and vibrating sample magnetometer. X-ray diffraction patterns reveal that both as-deposited nanowire arrays films exhibit face-centred cubic structure. Magnetic measurements indicate that the easy magnetization direction of Co/Cu multilayer nanowire arrays films on Ag substrate is perpendicular to the long axis of nanowire, whereas the easy magnetization direction of the sample with Cu substrate is parallel to the long axis of nanowire. The change of easy magnetization direction attributed to different substrates, and the magnetic properties of the nanowire arrays are discussed.     

Effects of pressure on the two polymorphs of [Co(NH3)5NO2]I2: The anisotropy of lattice distortion and a phase transition

Abstract

The effect of pressure on the two polymorphs of [CO(NH₃)₅NO₂]I₂ (phase I-orthorhombic, S.G. Pnma; phase II-monoclinic, S.G. C2/m) was studied by X-ray powder diffraction in a diamond anvil cell (DAC). In the presence of the ethanol-methanol-water mixture used as a pressure-transmitting liquid polymorph I was shown to undergo a phase transition at pressures between 0.45 GPa and 0.65 GPa. The diffraction pattern of the high-pressure phase (phase III) could be indexed as tetragonal with lattice parameters similar to those, which were previously reported for polymorph II in a 'pseudotetragonal setting'. The lattice distortions of phases II and III were studied at pressures up to 3.2 GPa and 3.7 GPa, correspondingly, and were shown to be very similar. Phases II and III were supposed to be very closely related. If poly(chlortrifluorethylen)-oil was used as a pressure-transmitting medium, no phase transitions were observed in phase I of [CO(NH₃)₅NO₂I₂ at least up to 1.8 GPa (the point when poly(chlortrifluorethylen)-oil becomes solid), and the anisotropy of lattice distortion could be measured.     

The effects of indium segregation on exciton binding energy and oscillator strength in GaInAs/GaAs quantum wells

We solve analytically the Schrödinger equation taking into account the shape changes of GaInAs/GaAs quantum wells due to indium segregation during the MBE growth by using transfer matrix method. The indium compositional profiles of the quantum wells are provided using the phenomenological model. The fundamental transition energy, binding energy and oscillator strength of excitons as a function of indium segregation coefficient R$R$ and well width are studied. For narrow wells (less than 40 ML), the exciton binding energy and oscillator strength decrease, but for wide wells (larger than 40 ML), increase with increasing the segregation coefficient R$R$. It is shown that indium segregation degrades the optical properties and results in a blue-shift of exciton transition energy in GaInAs/GaAs quantum wells.