1,027 research outputs found

    Dislocations in stacking and commensurate-incommensurate phase transition in bilayer graphene and hexagonal boron nitride

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    Dislocations corresponding to a change of stacking in two-dimensional hexagonal bilayers, graphene and boron nitride, and associated with boundaries between commensurate domains are investigated using the two-chain Frenkel-Kontorova model on top of ab initio calculations. Structural transformations of bilayers in which the bottom layer is stretched and the upper one is left to relax freely are considered for gradually increased elongation of the bottom layer. Formation energies of dislocations, dislocation width and orientation of the boundary between commensurate domains are analyzed depending on the magnitude and direction of elongation. The second-order phase transition from the commensurate phase to the incommensurate one with multiple dislocations is predicted to take place at some critical elongation. The order parameter for this transition corresponds to the density of dislocations, which grows continuously upon increasing the elongation of the bottom layer above the critical value. In graphene and metastable boron nitride with the layers aligned in the same direction, where elementary dislocations are partial, this transition, however, is preceded by formation of the first dislocation at the elongation smaller than the critical one. The phase diagrams including this intermediate state are plotted in coordinates of the magnitude and direction of elongation of the bottom layer.Comment: 15 pages, 9 figure

    Comparison of performance of van der Waals-corrected exchange-correlation functionals for interlayer interaction in graphene and hexagonal boron nitride

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    Exchange-correlation functionals with corrections for van der Waals interactions (PBE-D2, PBE-D3, PBE-D3(BJ), PBE-TS, optPBE-vdW and vdW-DF2) are tested for graphene and hexagonal boron nitride, both in the form of bulk and bilayer. The characteristics of the potential energy surface, such as the barrier to relative sliding of the layers and magnitude of corrugation, and physically measurable properties associated with relative in-plane and out-of-plane motion of the layers including the shear modulus and modulus for axial compression, shear mode frequency and frequency of out-of-plane vibrations are considered. The PBE-D3(BJ) functional gives the best results for the stackings of hexagonal boron nitride and graphite that are known to be ground-state from the experimental studies. However, it fails to describe the order of metastable states of boron nitride in energy. The PBE-D3 and vdW-DF2 functionals, which reproduce this order correctly, are identified as the optimal choice for general studies. The vdW-DF2 functional is preferred for evaluation of the modulus for axial compression and frequency of out-of-plane vibrations, while the PBE-D3 functional is somewhat more accurate in calculations of the shear modulus and shear mode frequency. The best description of the latter properties, however, is achieved also using the vdW-DF2 functional combined with consideration of the experimental interlayer distance. In the specific case of graphene, the PBE-D2 functional works very well and can be further improved by adjustment of the parameters.Comment: 22 pages, 4 figue

    Ambient betatron motion and its excitation by ghost lines in Tevatron

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    Transverse betatron motion of the Tevatron proton beam is measured and analyzed. It is shown that the motion is coherent and excited by external sources of unknown origins. Observations of the time varying ghost lines in the betatron spectra are reported.Comment: 9 p

    Structure and energetics of carbon, hexagonal boron nitride and carbon/hexagonal boron nitride single-layer and bilayer nanoscrolls

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    Single-layer and bilayer carbon and hexagonal boron nitride nanoscrolls as well as nanoscrolls made of bilayer graphene/hexagonal boron nitride heterostructure are considered. Structures of stable states of the corresponding nanoscrolls prepared by rolling single-layer and bilayer rectangular nanoribbons are obtained based on the analytical model and numerical calculations. The lengths of nanoribbons for which stable and energetically favorable nanoscrolls are possible are determined. Barriers to rolling of single-layer and bilayer nanoribbons into nanoscrolls and barriers to nanoscroll unrolling are calculated. Based on the calculated barriers nanoscroll lifetimes in the stable state are estimated. Elastic constants for bending of graphene and hexagonal boron nitride layers used in the model are found by density functional theory calculations.Comment: 9 pages, 6 figure

    Electrostatic Patch Effect in Cylindrical Geometry. III. Torques

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    We continue to study the effect of uneven voltage distribution on two close cylindrical conductors with parallel axes started in our papers [1] and [2], now to find the electrostatic torques. We calculate the electrostatic potential and energy to lowest order in the gap to cylinder radius ratio for an arbitrary relative rotation of the cylinders about their symmetry axis. By energy conservation, the axial torque, independent of the uniform voltage difference, is found as a derivative of the energy in the rotation angle. We also derive both the axial and slanting torques by the surface integration method: the torque vector is the integral over the cylinder surface of the cross product of the electrostatic force on a surface element and its position vector. The slanting torque consists of two parts: one coming from the interaction between the patch and the uniform voltages, and the other due to the patch interaction. General properties of the torques are described. A convenient model of a localized patch suggested in [2] is used to calculate the torques explicitly in terms of elementary functions. Based on this, we analyze in detail patch interaction for one pair of patches, namely, the torque dependence on the patch parameters (width and strength) and their mutual positions. The effect of the axial torque is then studied for the experimental conditions of the STEP mission.Comment: 28 pages, 6 Figures. Submitted to Classical Quantum Gravit

    Electrostatic Patch Effect in Cylindrical Geometry. I. Potential and Energy between Slightly Non-Coaxial Cylinders

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    We study the effect of any uneven voltage distribution on two close cylindrical conductors with parallel axes that are slightly shifted in the radial and by any length in the axial direction. The investigation is especially motivated by certain precision measurements, such as the Satellite Test of the Equivalence Principle (STEP). By energy conservation, the force can be found as the energy gradient in the vector of the shift, which requires determining potential distribution and energy in the gap. The boundary value problem for the potential is solved, and energy is thus found to the second order in the small transverse shift, and to lowest order in the gap to cylinder radius ratio. The energy consists of three parts: the usual capacitor part due to the uniform potential difference, the one coming from the interaction between the voltage patches and the uniform voltage difference, and the energy of patch interaction, entirely independent of the uniform voltage. Patch effect forces and torques in the cylindrical configuration are derived and analyzed in the next two parts of this work.Comment: 26 pages, 1 Figure. Submitted to Classical and Quantum Gravit

    Universal Torsion-Induced Interaction from Large Extra Dimensions

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    We consider the Kaluza-Klein (KK) scenario in which only gravity exists in the bulk. Without the assumption of symmetric connection, the presence of brane fermions induces torsion. The result is a universal axial contact interaction that dominates those induced by KK gravitons. This enhancement arises from a large spin density on the brane. Using a global fit to Z-pole observables, we find the 3 sigma bound on the scale of quantum gravity to be 28 TeV for n=2. If Dirac or light sterile neutrinos are present, the data from SN1987A increase the bound to \sqrt{n}M_S >= 210 TeV.Comment: 9 pages REVTeX, 1 postscript figure, uses axodraw.st
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