Effective modulation of physical properties via external control may open various potential nanoelectronic applications single-layer MoS2 nanoribbons (MoS2NRs). We show by first-principles calculations that the magnetic and electronic zigzag MoS2NRs exhibit sensitive response to applied strain electric field. Tensile in direction produces reversible moments phase transitions among metallic, half-metallic, semiconducting states, which stem from energy-level shifts induced an internal...

Recently synthesized atomically thin boron sheets (that is, borophene) provide a fascinating template for new material property discovery. Here, we report findings of an extraordinary combination unusual mechanical and electronic properties in hydrogenated borophene, known as borophane, from first-principles calculations. This novel 2D has been shown to exhibit robust Dirac transport physics. Our study unveils that borophane is auxetic with surprising negative Poisson's ratio stemming its...

Abstract Cancer is a serious health problem to be solved. With the development of biomaterials, enhanced diagnostic and controllable therapeutic strategies for cancer have emerged, revealing encouraging results with promising future. Due its outstanding tissue penetration controllability, along series bioeffects on tissues, ultrasound (US), as common medical technology, has been regarded an effective tool against cancer, use promoted exploration US‐sensitive biomaterials. In this review, US...

We examine the magnetic properties of two-dimensional graphene with topological line defect using first-principles calculations and predict a weak ferromagnetic ground state spin-polarized electrons localized along extended defect. Our results show that tensile strain zigzag direction can greatly enhance local moments stability system. In sharp contrast, applied armchair quickly diminishes these moments. A detailed analysis reveals this intriguing magnetism modulation by stems from...

Molecular dynamics simulations are performed to study the frictional behavior of graphene. It is found that friction between a diamond tip and graphene decreases with increasing number layers. This also affected by sheet size; specifically, effect layers on becomes significant only when modeled sheets exceed critical length. We further show can be directly correlated height near-contact wrinkles resist sliding. These observations rationalized in terms ability multiple act as single material...

Aerothermodynamic design environments are presented for the Mars Science Laboratory entry capsule heatshield. The conditions based on Navier-Stokes flowfield simulations shallow (maximum total heat load) and steep flux, shear stress, pressure) trajectories from a 2009 launch. Boundary layer transition is expected prior to peak first entry, heatshield were defined fully-turbulent pulse. effects of distributed surface roughness turbulent flux stress peaks included using empirical correlations....

Reports reveal that the piezoresistance coefficients of silicon carbide (SiC) nanowires (NWs) are 2 to 4 times smaller than those their corresponding bulk counterparts. It is a challenge eliminate contamination in adhering NWs onto substrates. In this study, new setup was developed, which were manipulated and fixed by goat hair conductive silver epoxy air, respectively, absence any depositions. The not consumed during manipulation NWs. process took advantage stiffness tapered tip hair,...

The moiré superlattice structure has become a subject of intense interest due to its unique and intriguing properties. Key the success applications is precise manipulation morphologies that determines ultimate functionalities. To achieve such goal is, however, very challenging. In this work, we present an approach for tuning superlattices suspended van der Waals structures through out-of-plane deformation. By studying influence deformation on interlayer sliding atomic reconstruction in...

An overview of the aerothermodynamic environments definition status is presented for Mars Science Laboratory entry vehicle. The are based on Navier-Stokes flowfield simulations a candidate aeroshell geometry and worst-case heating trajectories. Uncertainties predictions primarily available ground data since flight scarce. forebody aerothermodynamics analysis focuses boundary layer transition turbulent augmentation. Turbulent expected prior to peak heating, first entry, resulting in augmented...

We report molecular dynamics simulations of tensile elongation carbon nanotubes (CNTs) over a wide temperature range. In particular, we examine and size effects on ductility CNTs compare our results with recent experimental observation superplastic deformation at high temperatures. Our produce substantial in large diameters temperatures reveal that similar behavior can be realized surprisingly range between 500 2400 K is yet to fully explored by experiments. At lower temperatures, modes...

Nanocarbon-based photovoltaics offer a promising new architecture for the next generation of solar cells. We demonstrate that key factor determining efficiency single-walled carbon nanotube (SWCNT)/fullerene devices is chirality SWCNT. This shown via current density vs voltage measurements nanocarbon prepared with (9,7), (7,6) and (6,5) SWCNTs, as well density-functional theory (DFT) states calculations C60 adsorbed onto corresponding SWCNTs. The trends in are rationalized terms relative...

A novel approach is developed using an eyebrow hair to pick up and transfer nanowires (NWs), in order obtain <italic>in situ</italic> transmission electron microscope (TEM) images of the rebonding self-matching SFs at atomic resolution.

Bilayer graphene exhibits intriguing physical and mechanical properties that are suitable for advanced electronic device applications. By introducing a new degree of freedom through interlayer twisting, exotic phenomena such as superconductivity can arise. However, in practical experiments, manual manipulation is often required to fabricate configuration therefore, scaled production magic angle bilayer challenging. In this work, we propose utilizing the grain boundaries accompanying...

By using controlled SPM manipulation, carbon nanotubes have been continuously bent into a series of increasing angles, and two distinct buckling modes corresponding to "abrupt" "gradual" buckle formation were observed through recording the height increment at bend site during loading process. Molecular dynamics simulation also found in different types nanotubes, their atomistic mechanism was revealed. Finally, dependence critical condition on diameters tentatively studied.

We report molecular dynamics simulations of the recently discovered superelongation carbon nanotubes (CNTs) at high temperatures. The nearly simultaneous activation and wide distribution a large number defects near elastic limit play key role in impeding formation localized predominant instability facilitating tensile elongation. It suggests new more complex mechanisms for CNT contrast with previously proposed ideal defect glide pseudoclimb. Defect interaction evolution generate multistage...

Using molecular dynamics simulations, we study axial compressive behavior of single-walled carbon nanotubes (SWCNTs) with a wide range aspect ratios (length to diameter ratio). It is shown that the difference in ratio leads distinct buckling modes SWCNTs. Small-aspect-ratio SWCNTs primarily exhibit shell buckling; they switch column mode increasing ratio. Further compression already buckled large-aspect-ratio results buckling. This from small-aspect-ratio it originates induced bending...

Abstract Despite extensive efforts devoted to developing self‐healing materials in the past half‐century, very limited successes are reported for ceramics or metals. Reported usually have low healing strength (megapascal) and long time (hours), of metals normally requires external stimuli. Here, we report on intrinsic, highly efficient phenomena Ti 3 AlC 2 MAX phase nanowires at room temperature, which exhibit both ceramic metallic properties. In situ transmission electron microscopy tensile...

We report molecular dynamics simulations of structural and mechanical properties partially unzipped carbon nanotubes. Our results show that in the absence edge passivation, nanotubes are unstable with rising temperature depending on geometry cutting. When length-to-width ratio graphene segment is not sufficiently large, dangling bonds at cutting front tend to reconnect each other form back nanotube structure; otherwise structures roll up end due competition bending stiffness between...

‡As one component of an expert system to generate aerodynamic data using Computational Fluid Dynamics (CFD) tools, a new approach utilizing Design Experiment (DOE) and fusion is outlined in the following paper. The goal combining (merging various fidelity solutions into single, coherent database) with adaptive DOE design improve efficiency generation process. A comparison between databases created this novel more conventional full-factorial shows that process can dramatically reduce...

Axial deformation of boron nitride nanotubes (BNNTs) induced by an external electric field is studied density functional theory. It found that the field-induced can reach 1% at a strength around 10 V nm−1 due to both converse piezoelectric effect and electrostrictive effect. This about nine times larger than traditional piezoceramics be enhanced with increasing length or decreasing diameter BNNTs. The corresponding volumetric work capacity calculated two orders magnitude higher those piezoceramics.

The quest for novel nanomaterials with unusual functionalities continues to be a central challenge modern nanoscience. Here we report surprisingly anomalous hardening behavior exhibited by class of transition-metal monoborides (TMB). Most remarkable is the occurrence intrinsic hardness maximum at valence-electron concentration (VEC) about 8 electrons per formula unit (e f.u.); both lower and higher VECs lead decrease hardness, contrasting expected positive correlation between VEC. Such an...