Direct Imaging of Antiferromagnet-Ferromagnet Phase Transition in van der Waals Antiferromagnet CrSBr

The advent of van der Waals (vdW) ferromagnetic (FM) and antiferromagnetic (AFM) materials offers unprecedented opportunities for spintronics and magneto-optic devices. Combining magnetic Kerr microscopy and density functional theory calculations, the AFM-FM transition is investigated and a surprising abnormal magneto-optic anisotropy in vdW CrSBr associated with different magnetic phases (FM, AFM, or paramagnetic state) is discovered. This unique magneto-optic property leads to different anisotropic optical reflectivity from different magnetic states, permitting direct imaging of the AFM Néel vector orientation and the dynamic process of the AFM-FM transition within a magnetic field. Using Kerr microscopy, not only the domain nucleation and propagation process is imaged but also the intermediate spin-flop state in the AFM-FM transition is identified. The unique magneto-optic property and clear identification of the dynamics process of the AFM-FM phase transition in CrSBr demonstrate the promise of vdW magnetic materials for future spintronic technology.     

Stability of polydihydrosilane liquid films on solid substrates

The quality of polydihydrosilane liquid films is a key factor in the fabrication of solution-processed silicon films. This study investigates the stability of polydihydrosilane liquid films with a thickness L of ~ 40 nm on solid substrates by a comparison between the observed optical microscope images and the values of the Hamaker constant A_ALS for the air/liquid (polydihydrosilane)/solid substrate systems. A_ALS values for a series of SiO₂-based substrates were determined by adopting a simple spectrum method. We found that the micrographs of the polydihydrosilane films provide direct evidence of stability in accordance with the sign of A_ALS; a stable liquid film with A_ALS > 0 showed a continuous figure, while an unstable film with A_ALS < 0 exhibited an array of dots caused by the rupture of the film. The array of dots in the unstable liquid films has a slight orderly distribution with a period λ that is in accord with the characteristic wavelength of the undulation related to the spinodal-like decomposition in van der Waals unstable liquid.     

Nanoscale vibration characterization of multi-layered graphene sheets embedded in an elastic medium

Detailed studies on the nanoscale vibration characteristics of multi-layered graphene sheets (MLGSs) that are embedded in an elastic medium are carried out using continuum-based modelling and Generalized Differential Quadrature (GDQ) method. Natural frequencies and their associated vibration modes of practical interest of single-layered and triple-layered graphene sheets, as well as general MLGSs that are embedded in an elastic medium are established. Numerical simulations are conducted to examine the effects of van der Waals (vdW) interactions, which are present as bonding forces between the layers, on nanoscale vibration natural frequencies and their mode shapes. The results show that for a general MLGSs embedded in an elastic medium, vibration modes can in general be classified into three families - lower classical synchronized modes which are independent of van der Waals forces and are somewhat sensitive to the surrounding elastic medium, middle van der Waals enhanced modes which are largely determined by the presence of van der Waals interactions and are hence less sensitive to the changes of the surrounding elastic medium, and higher mixed modes which are combinations of classical synchronized modes and van der Waals enhanced modes. Detailed characterizations of these modes from their derived mode shapes have been achieved for the typical case of an embedded triple-layered GSs, as well as general embedded MLGSs. Effects of Winkler modulus K_W, the shear layer modulus G_b, different boundary conditions, aspect ratio β and the number L of graphene layers on nanoscale vibration properties have been examined in detail. The results presented in this paper, for the first time, provide accurate and wholesome studies and characterizations on the interesting nanoscale vibration properties of multi-layered graphene sheets embedded in an elastic medium and the results obtained will certainly be useful to those who are concerned with the dynamics of embedded graphene sheets which are increasingly being deployed for various innovative engineering applications such as nano-electro-mechanical systems (NEMS).     

Thermal Buckling of Multi-Walled Carbon Nanotubes Based on a Rigorous van der Waals Interaction

This paper reports the result of an investigation on the axially compressed buckling of multi-walled carbon nanotubes under thermal load, based on a rigorous van der Waals interaction which is dependent on the change of interlayer spacing and the radii of tubes. From the point of view of continuum modeling, each of the concentric tubes of multi-walled carbon nanotubes is considered as an individual elastic shell and coupled with any two tubes through a rigorous van der Waals interaction force. Based on this model, some example calculations are carried out to describe the effect of temperature changes and van der Waals interaction models on the axially critical load of multi-walled carbon nanotubes. Some results obtained show that the axial buckling stress of multi-walled carbon nanotubes under thermal environment is dependent on the wave number of axially buckling modes, and the wave numbers corresponding to the minimum axial stress are not unique for the multi-walled carbon nanotubes under thermal environments. On the other hand, a rigorous van der Waals interaction force can make the axially critical load of multi-walled nanotubes under thermal loading increase. The effect of thermal environments on the axially critical stress of multi-walled nanotubes gradually increases as the axial half wavenumber (m) of buckling modes increases.     

Thermal Conductivity Prediction of Thermally Conductive,Electrically Insulating Materials under van der Waals Interactions

The thermal transport phenomenon in small-scale heterogeneous composites is essentially controlled by van der Waals interactions. In this article, thermal conductivity of nanocomposites with 33 wt% crystallized silicon dioxide is four times higher than that of epoxy (EP) resin composites. Nanocomposites with 33 wt% boron carbide exhibit seven times higher thermal conductivity than pure EP. Pal and Lewis-Nielsen multiscale models were used to infer that distance-associated van der Waals interactions vary between composites with different weight fractions. Such variation consequently affects the thermal conductivity of the composites. Scanning electron microscope images of crystallized silicon dioxide/EP composites provide evidence of our reasonable and accurate inferences with regard to the thermal conduction mechanism. Experimental values confirm that the Pal model is superior to the Lewis-Nielsen model. The observed enhancement in thermal conductivity indicates important implications for the development of highly and thermally conductive electrically insulating materials. Results of this study can also be considered to improve modeling for thermal conductivity under van der Waals interactions.     

Modeling frequency- and temperature-invariant dissipative behaviors of randomly entangled carbon nanotube networks under cyclic loading

Recent experiments have shown that entangled networks of carbon nanotubes exhibit temperature- and frequency-invariant dissipative behaviors under cyclic loading. We have performed coarse-grained molecular dynamics simulations which show that these intriguing phenomena can be attributed to the unstable attachments/detachments between individual carbon nanotubes induced by van der Waals interactions. We show that this behavior can be described by a triboelastic constitutive model. This study highlights the promise of carbon nanomaterials for energy absorption and dissipation under extreme conditions.      

Direct Measurement of Energy Barriers on Rough and Heterogeneous Solid Surfaces

The “three-liquid” contact angle approach to the surface free energy components of solids was applied to poly (vinyl fluoride), rough and flattened, with and without flame treatment. Lifshitz-van der Waals (LW), γ ^LW _SL , and acid-base (AB), γ ^LW _SL , components were determined and used to calculate ?δG _SL (W ^adhesion _SL ) for the formation of interfaces of five liquids with polymer. The automated goniometer allowed the determination of the energy barriers, ?δ G? _SL as the advancing liquid moved from pinned configuration to a metastable one. The acid-base component of the barriers was much greater than the LW, and the magnitude of the barriers was only slightly reduced by flattening.     

The Effect of Adhesion on the Rheological and Frictional Behavior of a Confined Lubricant Film

We investigated the rheological and frictional behavior of a model system of lubricated, atomically-smooth, solid surfaces at zero and negative external normal load. The measurements were performed with a surface forces apparatus modified for oscillatory shear. For low deflection amplitudes, and negative loads up to the point when the surfaces jumped apart, the confined liquid layer (0.7 ± 0.2 nm perfluorinated heptaglyme) showed a highly elastic behavior independent of load. In the sliding regime at large amplitudes, the behavior was mostly dissipative but also independent of normal load. The force necessary to separate the surfaces was not affected by any sliding conditions. However, the friction force showed a very pronounced decrease as a consequence of sliding at large amplitudes. Thus, for our system, friction and adhesion are decoupled. We propose a mechanism of in-plane rearrangements of the molecules and explain the shear-induced reduction of friction by the formation of shear-bands.     

Twinning‐, Polytypism‐, and Polarity‐Induced Morphological Modulation in Nonplanar Nanostructures with van der Waals Epitaxy

Twinning, polytypism, and polarity are important aspects in nanostructural growth since their presence can affect various properties of the as‐grown products. The morphology of nanostructures grown via van der Waals epitaxy is shown to be strongly influenced by the twinning density and the presence of polytypism within the nanostructures, while the growth direction is driven by the compound polarity. With ZnTe as the model material, vertically aligned nanorods are successfully produced with variable cross‐section and branched crystals (tripods and tetrapods) on only a single type of substrate. Van der Waals epitaxy contributes by relaxing the lattice‐mismatch requirements for epitaxial growth and by enabling a variety of crystal planes in the initial stages of the growth to be interfaced to the substrate, regardless of the polarity of the epitaxial material. These results may provide more flexibility in tuning rationally the morphology of epitaxial nanostructures into other shapes with higher complexity by routine adjustment of growth environment.     

Enhanced Van der Waals calculations in genetic algorithms for protein structure prediction

Several ab initio computational methods for protein structure prediction have been designed using full‐atom models and force field potentials to describe interactions among atoms. Those methods involve the solution of a combinatorial problem with a huge search space. Genetic algorithms (GAs) have shown significant performance increases for such methods. However, even a small protein may require hundreds of thousands of energy function evaluations making GAs suitable only for the prediction of very small proteins. We propose an efficient technique to compute the van der Waals energy (the greatest contributor to protein stability) speeding up the whole GA. First, we developed a Cell‐List Reconstruction procedure that divides the tridimensional space into a cell grid for each new structure that the GA generates. The cells restrict the calculations of van der Waals potentials to ranges in which they are significant, reducing the complexity of such calculations from quadratic to linear. Moreover, the proposal also uses the structure of the cell grid to parallelize the computation of the van der Waals energy, achieving additional speedup. The results have shown a significant reduction in the run time required by a GA. For example, the run time for the prediction of a protein with 147,980 atoms can be reduced from 217 days to 7 h. Copyright © 2012 John Wiley & Sons, Ltd.