Molecular Dynamics Simulation on Solidification Microstructure and Tensile Properties of Cu/SiC Composites.

The shape of ceramic particles is one of the factors affecting the properties of metal matrix composites. Exploring the mechanism of ceramic particles affecting the cooling mechanical behavior and microstructure of composites provides a simulation basis for the design of high-performance composites. In this study, molecular dynamics methods are used for investigating the microstructure evolution mechanism in Cu/SiC composites containing SiC particles of different shapes during the rapid solidification process and evaluating the mechanical properties after cooling. The results show that the spherical SiC composites demonstrate the highest degree of local ordering after cooling. The more ordered the formation is of face-centered-cubic and hexagonal-close-packed structures, the better the crystallization is of the final composite and the less the number of stacking faults. Finally, the results of uniaxial tensile in three different directions after solidification showed that the composite containing spherical SiC particles demonstrated the best mechanical properties. The findings of this study provide a reference for understanding the preparation of Cu/SiC composites with different shapes of SiC particles as well as their microstructure and mechanical properties and provide a new idea for the experimental and theoretical research of Cu/SiC metal matrix composites.

Effects ofAs8structure formation on the surface morphology and internal microstructure of GaAs thin films.

Gallium arsenide (GaAs) materials have the advantages of high electron mobility, electron saturation drift rate, and other irreplaceable semiconducting properties. They play an important role in the electronics, solar and other fields. However, during GaAs film sedimentary growth, As atoms can undergo segregation to formAs8clusters because of the influence of external factors, which affect the surface morphology and internal structure of these films. In this study, a series of investigations on the deposition and growth of GaAs crystal films were performed. Additionally, the deposition and growth of GaAs thin films were simulated using molecular dynamics. The influence of As8clusters on the surface morphology and internal structure of GaAs films at different incidence angles, velocities and substrate temperatures was studied by using 'defect analysis technology' and 'diamond structure identification' in open source software, along with surface roughness and radial distribution function. Results show that with increasing incident angle, the number ofAs8clusters decreases and film density increases. Increasing incident velocity increases the irregular movement ofAs8clusters in air, and their deposition on the film surface affects the morphology of the film, and the surface roughness increases first and then decreases. Additionally, we investigated the effect of different substrate temperatures on the film surface. Results show that at a substrate temperature of 1173 K, the number ofAs8clusters in the film decreases or the As8clusters disappear, heterogeneous nucleation occurs in the film, and the crystallization rate increases. Although the dislocation line associated with nucleation may affect the mechanical and optical properties of the film, it considerably reduces the annealing effort after the deposition and growth.

First-principles study of controllable contact types in Janus MoSH/GaN van der Waals heterostructure.

The search for contact materials with low contact resistance and tunable Schottky barrier (SB) height of two-dimensional (2D) materials is important for improving the electronic performance. Inspired by the recently synthesized metallic Janus MoSH, this study employs first-principles calculations to investigate the electronic structure, mechanical properties, and interface characteristics of Janus MoSH/GaN and MoHS/GaN van der Waals (vdW) heterostructures. We find that both heterostructures exhibit isotropic mechanical properties and form p-type Schottky barrier contacts (p-ShC) and the SB height of MoHS/GaN is smaller than that of the MoSH/GaN heterostructure. The variation in SB height and contact type under biaxial strain and electric field is also studied for both vdW heterostructures, respectively. Compared to the MoSH/GaN heterostructure, the MoHS/GaN heterostructure can transition to Ohmic contact (OhC) under biaxial strain and electric field, making the S-face contact of MoSH with GaN a more effective contact approach. These findings could provide a new pathway for the design of controllable Schottky nanodevices and high-performance electronic devices on GaN-based vdW heterostructures.

Tunable Resistive Switching Behaviors and Mechanism of the W/ZnO/ITO Memory Cell.

A facile sol-gel spin coating method has been proposed for the synthesis of spin-coated ZnO nanofilms on ITO substrates. The as-prepared ZnO-nanofilm-based W/ZnO/ITO memory cell showed forming-free and tunable nonvolatile multilevel resistive switching behaviors with a high resistance ratio of about two orders of magnitude, which can be maintained for over 103 s and without evident deterioration. The tunable nonvolatile multilevel resistive switching phenomena were achieved by modulating the different set voltages of the W/ZnO/ITO memory cell. In addition, the tunable nonvolatile resistive switching behaviors of the ZnO-nanofilm-based W/ZnO/ITO memory cell can be interpreted by the partial formation and rupture of conductive nanofilaments modified by the oxygen vacancies. This work demonstrates that the ZnO-nanofilm-based W/ZnO/ITO memory cell may be a potential candidate for future high-density, nonvolatile, memory applications.

A Facile Hydrothermal Synthesis and Resistive Switching Behavior of α-Fe2O3 Nanowire Arrays.

A facile hydrothermal process has been developed to synthesize the α-Fe2O3 nanowire arrays with a preferential growth orientation along the [110] direction. The W/α-Fe2O3/FTO memory device with the nonvolatile resistive switching behavior has been achieved. The resistance ratio (RHRS/RLRS) of the W/α-Fe2O3/FTO memory device exceeds two orders of magnitude, which can be preserved for more than 103s without obvious decline. Furthermore, the carrier transport properties of the W/α-Fe2O3/FTO memory device are dominated by the Ohmic conduction mechanism in the low resistance state and trap-controlled space-charge-limited current conduction mechanism in the high resistance state, respectively. The partial formation and rupture of conducting nanofilaments modified by the intrinsic oxygen vacancies have been suggested to be responsible for the nonvolatile resistive switching behavior of the W/α-Fe2O3/FTO memory device. This work suggests that the as-prepared α-Fe2O3 nanowire-based W/α-Fe2O3/FTO memory device may be a potential candidate for applications in the next-generation nonvolatile memory devices.

Bimetallic Synergies Help the Application of Sodium Vanadyl Phosphate in Aqueous Sodium-Ion Batteries.

Aqueous sodium-ion batteries (ASIB) offer many potential applications in large-scale power grids since they are inexpensive, safe, and environmentally friendly. Sodium superionic conductors (NASICON), especially carbon-coated Na3 V2 (PO4 )3 (NVP), have attracted much attention due to the full use of their high ion migration speed. However, the poor cycle lifespan and capacity retention of NVP hinder its application in ASIB. Herein, a novel bimetal-doped Na3 V1.3 Fe0.5 W0.2 (PO4 )3 (NV1.3 Fe0.5 W0.2 P) cathode is designed and synthesized to achieve outstanding cycling stability (95 % of initial capacity at 50th cycle). The electrochemical behavior and charge storage mechanism of NV1.3 Fe0.5 W0.2 P are systematically investigated by various in situ and ex situ characterizations. The Fe and W codoping could stabilize the NASICON framework to suppress the proton attack on the Na site in the aqueous electrolyte, thus resulting in excellent cycling stability. DFT calculations show that bimetallic doping increases the structural stability of NVP. Moreover, an ASIB fabricated using a NV1.3 Fe0.5 W0.2 P cathode and a NaTi2 (PO4 )3 anode delivers 64 mAh g-1 at room temperature, 95 % capacity retention after 50 cycles (1 A g-1 ).

Analysis of Structural Development and Defects during the Anisotropic Growth of Silicon.

High-performance polysilicon (P-Si) is fundamental as a resource for manufacturing semiconductor devices with high photoelectric properties. However, experimentally characterizing the solidification process in detail has been difficult on account of the extremely rapid cooling rate and limited available characterization methods. Therefore, this study used molecular dynamics (MD) to investigate Si crystallization behavior through directional solidification at different cooling rates. The entire system was first analyzed in terms of energy and radial distribution function, after which the microstructural evolution was characterized by visualization. Results indicated that the cooling rate significantly affected the directional solidification of Si, and an excessively high cooling rate resulted in a decrease in the long-range order of the system. At the same cooling rate, the crystallization rates of (1 0 0), (1 1 0), and (1 1 1) crystal faces followed a descending order. The configurations of the S-L interface with different crystal faces were distinct. Specifically, while the atom numbers of defect structures that were formed in systems of (1 0 0) and (1 1 0) crystal faces were few, those formed in the (1 1 1) crystal face were more. It was difficult for the (1 0 0) crystal face to form dislocations regardless of the crystallization degree at different cooling rates, and the (1 1 0) crystal face only formed a few dislocations at high cooling rates. Dislocations formed at all cooling rates during the directional solidification of the (1 1 1) crystal face, and there was a weak correlation between the number of dislocations and cooling rates. Twinning mainly occurred during the solidification process of the (1 1 1) crystal face, and there was no obvious linear relation between its number and the cooling rate. Moreover, when high-energy dislocations occurred more often, the system stability decreased. Overall, this work will be helpful to understand the commonness and difference in directional solidification of Si with different crystal faces at different cooling rates.

Analysis of grain size and five-fold twins during rapid solidification processes inTi3Al alloy.

The wide application of titanium aluminum (Ti-Al) intermetallic compounds for aerospace and automotive fields has accelerated the research and development of Ti3Al alloy. In this study, simulation is adopted to investigate the crystallization behavior during rapid solidification of Ti3Al alloys using molecular dynamics at different cooling rates of 1010 K s-1, 1011 K s-1, 1012 K s-1, and 1013 K s-1. The evolution of microstructures is characterized by taking advantage of the average potential energy, the pair distribution function and visualization. The results show that the system has formed a microstructural configuration with the face-centered cubic structure as the main structure and the hexagonal close-packed structure as the supplement. An increase in the cooling rate will reduce the grain size of the alloy, which in turn will increase the number of grains. At the cooling rate at which the alloy can crystallize, the system forms five-fold twin structures. Meanwhile, we obtain a deeper insight into the properties of five-fold twins in terms of atoms on different sites, and establish a standard model of the same specification for comparison to get the commonality and differences of the five-fold twins between the standard and the solidified. In addition, the evolution of dislocation densities and distribution of dislocation lines in the system under different conditions are analyzed. This study further explores crystallization behavior on the atomic scale and it is hoped that this research will contribute to expanding the understanding of Ti3Al alloy during the growth process.

Geometric analysis of shape transition for two-layer carbon-silicon nanotubes.

The two-layer nanotubes consisted of carbon atoms on the outside layer and silicon atoms on the inside layer (CNT@SiNT) show a series of diversity in the shape transitions, for instance transforming from a circle through an oval to a rectangle. In this paper, we investigate this geometric change from three perspectives. In the first aspect, we stationary time, followed by quantize in the three-dimensional Z-axis of nanotubes. In the second aspect, we stationary Z-axis, followed by quantize in the time. Finally, we tracked distance of nanotubes flattest section and roundest section. At the stationary time, the overall image of different Z-axis distance distributions is similar to a plan view of multiple ice creams, regardless of whether CNT or SiNT are on the same Z-axis, their slice plans are circle or rectangle of the projection of the Z-axis section on the XOY plane. In the stationary Z-axis, the nanotubes periodically change from a circle to an oval, and then from an oval to a rectangle at different times. Most remarkably, the distance value of deformation which we track the flattest and roundest is a constant value, and in the same distance period, there is only one roundest circle and one longest rectangle at different section and different time. The geometric analysis provided theoretical reference for the preparation of various devices and semiconductor nano-heterojunctions.

Effects of area, aspect ratio and orientation of rectangular nanohole on the tensile strength of defective graphene - a molecular dynamics study.

Molecular dynamics simulations with adaptive intermolecular reactive empirical bond order (AIREBO) potential are performed to investigate the effects of rectangular nanoholes with different areas, aspect ratios (length/width ratios) and orientations on the tensile strength of defective graphene. The simulations reveal that variation of area, aspect ratio and orientation of rectangular nanohole can significantly affect the tensile strength of defective graphene. For example, defective graphene with a larger area of rectangular nanohole shows a bigger drop in tensile strength. It was found that the tensile strength of both armchair and zigzag edged graphene monotonically decreases with area increases in rectangular nanohole. Changes in aspect ratio and orientation of rectangular nanohole, however, can either decrease or increase the tensile strength of defective graphene, dependent on the tensile direction. This study also presents information that the tensile strength of defective graphene with large area of nanohole is more sensitive to changes in aspect ratio and orientation than is defective graphene with small area of nanohole. Interestingly, variation of tensile strength of defective graphene from MD simulations is in good agreement with predictions from energy-based quantized fracture mechanics (QFM). The present results suggest that the effect of nanoholes on the tensile strength of graphene provides essential information for predictive optimization of mechanical properties and controllable structural modification of graphene through defect engineering.

A novel crystallization pathway for SiGe alloy rapid cooling.

Understanding the structural evolution of covalent systems under rapid cooling is very important to establish a comprehensive solidification theory. Herein, we conducted molecular dynamics simulations to investigate the crystallization of silicon-germanium (SiGe) alloys. It was found that during crystallization, the saturation and orientation of covalent bonds are satisfied in order, resulting in three phase transitions. The saturation is satisfied during a continuous phase transition that occurs in the super-cooled liquid state. When the orientation was satisfied at the local scale, a novel state, the critical-nuclei crystalline (CNC) phase was obtained, where the local diamond structures increase in number with time and ultimately stabilize at an average size at the critical value. Finally with a coordinated rearrangement of atoms, the orientation is satisfied globally and a stable diamond crystal is produced. For SiGe alloys this CNC phase is universal and rather stable, and the stable temperature range has a certain relationship with the cooling rate and number fraction of atoms. This novel pathway is believed to be universal for such materials including carbon. The CNC state can explain the observation that diamond can be obtained without high pressure. These findings will significantly advance the understanding of the mechanism of phase transition, particularly for covalently bonded materials.

Structural properties of liquid SiC during rapid solidification.

The rapid solidification of liquid silicon carbide (SiC) is studied by molecular dynamic simulation using the Tersoff potential. The structural properties of liquid and amorphous SiC are analyzed by the radial distribution function, angular distribution function, coordination number, and visualization technology. Results show that both heteronuclear and homonuclear bonds exist and no atomic segregation occurs during solidification. The bond angles of silicon and carbon atoms are distributed at around 109° and 120°, respectively, and the average coordination number is <4. Threefold carbon atoms and fourfold silicon atoms are linked together by six typical structures and ultimately form a random network of amorphous structure. The simulated results help understand the structural properties of liquid and amorphous SiC, as well as other similar semiconductor alloys.