Molecular dynamics simulation model for the quantitative assessment of tool wear during single point diamond turning of cubic silicon carbide

Silicon carbide (SiC) is a material of great technological interest for engineering applications concerning hostile environments where silicon-based components cannot work (beyond 623 K). Single point diamond turning (SPDT) has remained a superior and viable method to harness process efficiency and freeform shapes on this harder material. However, it is extremely difficult to machine this ceramic consistently in the ductile regime due to sudden and rapid tool wear. It thus becomes non trivial to develop an accurate understanding of tool wear mechanism during SPDT of SiC in order to identify measures to suppress wear to minimize operational cost.In this paper, molecular dynamics (MD) simulation has been deployed with a realistic analytical bond order potential (ABOP) formalism based potential energy function to understand tool wear mechanism during single point diamond turning of SiC. The most significant result was obtained using the radial distribution function which suggests graphitization of diamond tool during the machining process. This phenomenon occurs due to the abrasive processes between these two ultra hard materials. The abrasive action results in locally high temperature which compounds with the massive cutting forces leading to sp³-sp² order-disorder transition of diamond tool. This represents the root cause of tool wear during SPDT operation of cubic SiC. Further testing led to the development of a novel method for quantitative assessment of the progression of diamond tool wear from MD simulations.     

Stability of single-wall silicon carbide nanotubes – molecular dynamics simulations

One-dimensional silicon carbide (SiC) nanotubes and nanowires are both realizable and may co-exist. The stability of SiC nanotubes relative to nanowires and against heating is still unknown. Using classical molecular dynamics simulations, the authors investigate the stabilities of SiC nanotubes; as a first step, the study focuses on single-wall nanotubes (SWNTs). The results show that SiC nanotubes are more stable than nanowires below a critical diameter of about 1.6 nm, while SiC nanowires are more stable than nanotubes beyond that. As temperature increases, melting takes place at about 1620 K in SiC nanotubes by heterogeneous nucleation from the non-hexagonal defects due to reconstruction at a free end, and at about 1820 K in nanotubes without free ends by homogeneous nucleation within the wall from thermally activated 5-7-7-5 defects. In both cases formation of Si–Si and C–C bonds proceeds melting.     

单晶硅预制初裂纹扩展行为的分子动力学研究

采用基于Stillinger-Weber作用势的分子动力学方法研究了单晶硅预制初裂纹前缘方向分别为[100]、[110]、[111]晶向的裂纹扩展行为.模拟结果表明:低温时裂纹尖端形成新的环状结构,温度逐渐升高后,出现母-子裂纹传播机制,裂纹前缘方向为[111]晶向的初裂纹扩展呈现出明显的取向效应.     

温度对化学气相沉积碳化硅涂层的影响

以三氯甲基硅烷和氢气为气源,研究了化学气相沉积碳化硅过程中,温度(850-1350℃)对沉积速率、反应物消耗效应、涂层形貌和相结构的影响.用磁悬浮天平在线实时称量基体质量变化进行动力学研究;采用扫描电镜和X射线衍射对样品做了表征.结果表明,沉积过程存在四个控制机理:a区(<1000℃)为表面反应动力学控制;b区(1000-1050℃)主要是HCl对沉积的抑制作用;c区(1050-1300℃)是表面化学反应和传质共同控制;d(>1300℃)为传质为限速步骤.由于不同的控制机制,导致所得涂层的形貌存在差异.含碳含硅中间物质浓度的减小、HCl增多和MTS的分解共同导致反应物消耗效应.涂层由热解碳和碳化硅两相组成,温度的升高使热解碳相减少,碳硅比接近1.     

Oxidation kinetics of reaction-sintered silicon carbide

The oxidation kinetics of reaction-sintered silicon carbide has been studied over the temperature range 1200° to 1350°C. The material has a bulk density of 3·00 g/cm³ and the unreacted Si content is 22·5% (v/v). The activation energy for oxidation is 28·75 ± 2·61 kcal/mol. It is proposed that the diffusion of oxygen through the growing oxide film is the rate-controlling process.     

Simulations of a stress and contact model in a chemical mechanical polishing process

A two-dimensional axisymmetric quasi-static contact finite element model for the chemical mechanical polishing process (CMP) was established. The von Mises stress on the wafer surface was investigated. The findings indicate that the profile of the von Mises stress correlated with that of the removal rate. The larger the elastic modulus of the pad or the smaller the elastic modulus of the carrier film, the larger is the maximum von Mises stress. The thicker the pad or the thinner the film, the smaller is the maximum von Mises stress. The larger the load exerted on the carrier, the greater is the maximum von Mises stress.     

Room temperature photoluminescence spectrum modeling of hydrogenated amorphous silicon carbide thin films by a joint density of tail states approach and its application to plasma deposited hydrogenated amorphous silicon carbide thin films

Room temperature photoluminescence (PL) spectrum of hydrogenated amorphous silicon carbide (a-SiC_x:H) thin films was modeled by a joint density of tail states approach. In the frame of these analyses, the density of tail states was defined in terms of empirical Gaussian functions for conduction and valance bands. The PL spectrum was represented in terms of an integral of joint density of states functions and Fermi distribution function. The analyses were performed for various values of energy band gap, Fermi energy and disorder parameter, which is a parameter that represents the width of the energy band tails. Finally, the model was applied to the measured room temperature PL spectra of a-SiC_x:H thin films deposited by plasma enhanced chemical vapor deposition system, with various carbon contents, which were determined by X-ray photoelectron spectroscopy measurements. The energy band gap and disorder parameters of the conduction and valance band tails were determined and compared with the optical energies and Urbach energies, obtained by UV-Visible transmittance measurements. As a result of the analyses, it was observed that the proposed model sufficiently represents the room temperature PL spectra of a-SiC_x:H thin films.     

以液态碳硅烷为先驱体制备CVD SiC涂层

合成了液态碳硅烷并对其结构进行了分析,以液态碳硅烷为先驱体在900 ℃、低压的条件下采用化学气相沉积工艺制备了SiC涂层.实验结果表明,液态碳硅烷是以Si-C键为主链的数种低分子聚合物的混合物,分子组成中不含氧和腐蚀性元素,可通过分馏得到具有合适沸点的先驱体.涂层表面光滑且质硬,沉积产物为较纯的部分结晶的β-SiC.     

石墨烯/Cu复合材料力学性能的分子动力学模拟

结合嵌入原子方法（EAM）、反应经验键序（REBO）作用势和Morse势函数,采用分子动力学方法研究了石墨烯/Cu复合材料的弹性性能和变形机制。分子动力学计算得到复合材料的弹性模量随石墨烯体积分数的增加而线性增加,这与Halpin-Tsai模型的预测趋势吻合。此外,石墨烯的加入同时也提供了复合材料的屈服强度。通过比较预制裂纹在单晶铜和石墨烯/Cu复合材料中的动态扩展,发现石墨烯的加入显著抑制了裂纹的扩展,材料的变形主要表现为沿石墨表面的滑移。石墨烯很大程度上提高了复合材料的塑性变形能力。     

Sintering of nano crystalline α silicon carbide by doping with boron carbide

Sinterable nano silicon carbide powders of mean particle size (37 nm) were prepared by attrition milling and chemical processing of an acheson type alpha silicon carbide having mean particle size of 0.39 μm (390 nm). Pressureless sintering of these powders was achieved by addition of boron carbide of 0.5 wt% together with carbon of 1 wt% at 2050° C at vacuum (3 mbar) for 15 min. Nearly 99% sintered density was obtained. The mechanism of sintering was studied by scanning electron microscopy and transmission electron microscopy. This study shows that the mechanism is a solid-state sintering process. Polytype transformation from 6H to 4H was observed.