Dynamic Behavior of Rotation Transmission Nano-System in Helium Environment: A Molecular Dynamics Study.

The molecular dynamics (MD) method is used to investigate the influence of the shielding gas on the dynamic behavior of the heterogeneous rotation transmission nano-system (RTS) built on carbon nanotubes (CNTs) and boron nitride nanotube (BNNT) in a helium environment. In the heterogeneous RTS, the inner CNT acts as a rotor, the middle BNNT serves as a motor, and the outer CNT functions as a stator. The rotor will be actuated to rotate by the motor due to the interlayer van der Waals effects and the end effects. The MD simulation results show that, when the gas density is lower than a critical range, a stable signal of the rotor will arise on the output and the rotation transmission ratio (RRT) of RTS can reach 1.0, but as the gas density is higher than the critical range, the output signal of the rotor cannot be stable due to the sharp drop of the RRT caused by the large friction between helium and the RTS. The greater the motor input signal of RTS, the lower the critical working helium density range. The results also show that the system temperature and gas density are the two main factors affecting the RTS transmission behavior regardless of the size of the simulation box. Our MD results clearly indicate that in the working temperature range of the RTS from 100 K to 600 K, the higher the temperature and the lower the motor input rotation frequency, the higher the critical working helium density range allows.

Enhanced mechanical properties of 4H-SiC by epitaxial carbon films obtained from bilayer graphene.

Graphene exhibits excellent mechanical properties under atomically thin thickness, which made it very suitable for nanoelectromechanical systems that had high requirements for the thickness of coatings. The epitaxial bilayer graphene on the 4H-SiC (0001) surface presents high stiffness and hardness comparable to diamond. However, due to structural transition occurring at the nanoscale, it is difficult to elucidate reinforcement mechanisms using experimental methods. Here, we applied molecular dynamics simulations to study nanoindentation of epitaxial carbon-film-covered 4H-SiC (0001) surfaces. Because a weak interaction potential existed between graphene layers at indentation depth (h < 0.8 Å) that far smaller than interlayer distance, the epitaxial bilayer graphene does not allow the 4H-SiC to exceed its intrinsic stiffness. When the indentation depth h ≥6.45 Å, the sp3 hybridized bonds formed on the interlayer of graphene, which leads to fewer amorphous atoms in the sample of 4H-SiC and exhibits stronger stiffness, in comparison with bare 4H-SiC. This strongly suggests the existence of sp3 bonds contributing to the surface strengthening. Meanwhile, we found that the comprehensive mechanical properties of nanocomposites with hydrogenated diamond-like films were superior to those of nanocomposites with other carbon films at high temperatures.

Oscillators based on double-walled armchair@zigzag carbon nanotubes containing inner tubes with different helical rises.

A novel approach is presented to improve the oscillatory behavior of oscillators based on double-walled carbon nanotubes containing rotating inner tubes applied with different helical rises. The influence of the helical rise on the oscillatory amplitude, frequency, and stability of inner tubes with different helical rises in armchair@zigzag bitubes is investigated using the molecular dynamics method. Our simulated results show that the oscillatory behavior is very sensitive to the applied helical rise. The inner tube with h = 10 Å has the most ideal hexagon after the energy minimization and NVT process in the armchair@zigzag bitubes, superior even to the inner tube without a helical rise, and thus it exhibits better oscillatory behavior compared with other modes. Therefore, we can apply an appropriate helical rise on the inner tube to produce a stable and smooth oscillator based on double-walled carbon nanotubes.

Exciton and Trion Dynamics in Bilayer MoS2.

The control of exciton and triondynamics in bilayer MoS2 is demonstrated, via the comodulations by both temperature and electric field. The calculations here show that the band structure of bilayer MoS2 changes from indirect at room temperature toward direct nature as temperature decreases, which enables the electrical tunability of the K-K direct PL transition in bilayer MoS2 at low temperature.

Homogenized finite element analysis on effective elastoplastic mechanical behaviors of composite with imperfect interfaces.

A three-dimensional (3D) representative volume element (RVE) model was developed for analyzing effective mechanical behavior of fiber-reinforced ceramic matrix composites with imperfect interfaces. In the model, the fiber is assumed to be perfectly elastic until its tensile strength, and the ceramic material is modeled by an elasto-plastic Drucker-Prager constitutive law. The RVE model is then used to study the elastic properties and the tensile strength of composites with imperfect interfaces and validated through experiments. The imperfect interfaces between the fiber and the matrix are taken into account by introducing some cohesive contact surfaces. The influences of the interface on the elastic constants and the tensile strengths are examined through these interface models.

Steered molecular dynamics simulations on the peeling and shearing of carbon nanotubes on a silicon substrate.

Steered molecular dynamics simulations were performed to investigate the peeling and shearing behavior of a single-walled carbon nanotube lying on a silicon substrate. Both the constant velocity and the constant force methods were applied to explore the adsorption of carbon nanotube and silicon substrate, and the efficiency of the two simulation methods was compared via a few representative examples. We examined the influences of the peeling angle, the shearing velocity, the initial distance between the carbon nanotube and the substrate, the connection point with the virtual ideal spring, the tube radius, as well as the 5-7-7-5 and radius defect of the carbon nanotube. The numerical results coincide well with relevant experimental results. This work is helpful for the application of carbon nanotubes in silicon-based microelectronics.

Finite Element Analysis and Computational Fluid Dynamics Verification of Molten Pool Characteristics During Selective Laser Melting of Ti-6Al-4V Plates.

The finite element (FE) method is used to characterize the thermal gradient, solidification rate, and molten pool sizes of Ti-6Al-4V plates in the process of selective laser melting (SLM). The results are verified by using the computational fluid dynamics (CFD) simulation. The proposed FE model contains a series of toolpath information that is directly converted from a G-code file, including hatch spacing, laser power, layer thickness, dwell time, and scanning speed generated by using Slic3r software from a CAD file. A proposed multi-layer, multi-track FE model is used to investigate the influence of the laser power, scanning speed, and scanning path on the microstructure in the Ti-6Al-4V plate built via SLM. The processing window is also determined based on the proposed FE model. The FE results indicate that, with a decrease in the laser power and an increase in the scanning speed, the morphology of the crystal grains, showing fully columnar crystals, gradually deviates from the fully equiaxed region. The formed grains are dependent on the laser power, scanning speed, and deposition position, but they are not sensitive to the scanning path, and with the deposition from the bottom layer to the top layer, the size of the formed grains is gradually increasing, which shows a good agreement with the experimental results.

Optimized XGBoost Model with Small Dataset for Predicting Relative Density of Ti-6Al-4V Parts Manufactured by Selective Laser Melting.

Determining the quality of Ti-6Al-4V parts fabricated by selective laser melting (SLM) remains a challenge due to the high cost of SLM and the need for expertise in processes and materials. In order to understand the correspondence of the relative density of SLMed Ti-6Al-4V parts with process parameters, an optimized extreme gradient boosting (XGBoost) decision tree model was developed in the present paper using hyperparameter optimization with the GridsearchCV method. In particular, the effect of the size of the dataset for model training and testing on model prediction accuracy was examined. The results show that with the reduction in dataset size, the prediction accuracy of the proposed model decreases, but the overall accuracy can be maintained within a relatively high accuracy range, showing good agreement with the experimental results. Based on a small dataset, the prediction accuracy of the optimized XGBoost model was also compared with that of artificial neural network (ANN) and support vector regression (SVR) models, and it was found that the optimized XGBoost model has better evaluation indicators such as mean absolute error, root mean square error, and the coefficient of determination. In addition, the optimized XGBoost model can be easily extended to the prediction of mechanical properties of more metal materials manufactured by SLM processes.

Micromechanical Modeling of Damage Evolution and Mechanical Behaviors of CF/Al Composites under Transverse and Longitudinal Tensile Loadings.

This paper investigates the progressive damage and failure behavior of unidirectional graphite fiber-reinforced aluminum composites (CF/Al composites) under transverse and longitudinal tensile loadings. Micromechanical finite element analyses are carried out using different assumptions regarding fiber, matrix alloy, and interface properties. The validity of these numerical analyses is examined by comparing the predicted stress-strain curves with the experimental data measured under transverse and longitudinal tensile loadings. Assuming a perfect interface, the transverse tensile strength is overestimated by more than 180% and the transverse fracture induced by fiber failure is unrealistic based on the experimental observations. In fact, the simulation and experiment results indicate that the interface debonding arising from the matrix alloy failure dominates the transverse fracture, and the influence of matrix alloy properties on the mechanical behavior is inconspicuous. In the case of longitudinal tensile testing, however, the characteristic of interface bonding has no significant effect on the macroscopic mechanical response due to the low in-situ strength of the fibers. It is demonstrated that ultimate longitudinal fracture is mainly controlled by fiber failure mechanisms, which is confirmed by the fracture morphology of the tensile samples.

The Martensitic Transformation and Mechanical Properties of Ti6Al4V Prepared via Selective Laser Melting.

This article investigated the microstructure of Ti6Al4V that was fabricated via selective laser melting; specifically, the mechanism of martensitic transformation and relationship among parent ß phase, martensite (α') and newly generated ß phase that formed in the present experiments were elucidated. The primary X-ray diffraction (XRD), transmission electron microscopy (TEM) and tensile test were combined to discuss the relationship between α', ß phase and mechanical properties. The average width of each coarse ß columnar grain is 80⁻160 µm, which is in agreement with the width of a laser scanning track. The result revealed a further relationship between ß columnar grain and laser scanning track. Additionally, the high dislocation density, stacking faults and the typical ( 10 1 ¯ 1 ) twinning were identified in the as-built sample. The twinning was filled with many dislocation lines that exhibited apparent slip systems of climbing and cross-slip. Moreover, the α + ß phase with fine dislocation lines and residual twinning were observed in the stress relieving sample. Furthermore, both as-built and stress-relieved samples had a better homogeneous density and finer grains in the center area than in the edge area, displaying good mechanical properties by Feature-Scan. The α' phase resulted in the improvement of tensile strength and hardness and decrease of plasticity, while the newly generated ß phase resulted in a decrease of strength and enhancement of plasticity. The poor plasticity was ascribed to the different print mode, remained support structures and large thermal stresses.