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Register a new userBiased Structural Fluctuations due to Electron Wind Force
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Direct correlation between temporal structural fluctuations and electron wind force is demonstrated, for the first time, by STM imaging and analysis of atomically-resolved motion on a thin film surface under large applied current (10e5 Amp/sqare cm). The magnitude of the momentum transfer between current carriers and atoms in the fluctuating structure is at least five to fifteen times (plus or minus one sigma range) larger than for freely diffusing adatoms. The corresponding changes in surface resistivity will contribute significant fluctuation signature to nanoscale electronic properties.
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Free energy of crystal phases is commonly evaluated by thermodynamic integration (TDI) along a reversible path that involves an external potential. A persistent problem in this method is that a significant hysteresis is observed due to differences in the center of mass position of the crystal phase in the presence and absence of the external potential. To alleviate this hysteresis, a constraint on the translational degrees of freedom of the crystal phase is imposed along the path and subsequently a correction term is added to the free energy to account for such a constraint. In this work, we propose a new methodology termed as error-biased Bennett Acceptance ratio (EBAR) method that effectively solves this problem without the need to impose any constraint. This method is simple to implement as it does not require any modification to the path or to the simulation code. We show the applicability of this method in the computation of crystal-melt interfacial energy by cleaving wall method [J. Chem. Phys., 118, 7651 (2003)] and bulk crystal-melt free energy difference by constrained fluid $lambda$-integration method [J. Chem. Phys., 120, 2122 (2004)] for a model potential of silicon.
LHC ALICE data are interpreted in terms of statistical power-law tailed pT spectra. As explanation we derive such statistical distributions for particular particle number fluctuation patterns in a finite heat bath exactly, and for general thermodynamical systems in the subleading canonical expansion approximately. Our general result, $q = 1 - 1/C + Delta T^2 / T^2$, demonstrates how the heat capacity and the temperature fluctuation effects compete, and cancel only in the standard Gaussian approximation.
The authors report micro-Raman investigation of changes in the single and bilayer graphene crystal lattice induced by the low and medium energy electron-beam irradiation (5 and 20 keV). It was found that the radiation exposures results in appearance of the strong disorder D band around 1345 1/cm indicating damage to the lattice. The D and G peak evolution with the increasing radiation dose follows the amorphization trajectory, which suggests graphenes transformation to the nanocrystalline, and then to amorphous form. The results have important implications for graphene characterization and device fabrication, which rely on the electron microscopy and focused ion beam processing.
Using first-principles calculations based on density functional theory (DFT), we investigate the exchange interaction between a magnetic tip and a magnetic sample which is detected in magnetic exchange force microscopy (MExFM) and also occurs in spin-polarized scanning tunneling microscopy (SP-STM) experiments. As a model tip-sample system, we choose Fe tips and one monolayer Fe on W(001) which exhibits a checkerboard antiferromagnetic structure and has been previously studied with both SP-STM and MExFM. We calculate the exchange forces and energies as a function of tip-sample distance using different tip models ranging from single Fe atoms to Fe pyramids consisting of up to 14 atoms. We find that modelling the tip by a single Fe atom leads to qualitatively different tip-sample interactions than using clusters consisting of several atoms. Increasing the cluster size changes the calculated forces quantitatively enhancing the detectable exchange forces. Rotating the tip with respect to the surface unit cell has only a small influence on the tip-sample forces. Interestingly, the exchange forces on the tip atoms in the nearest and next-nearest layers from the apex atom are non-negligible and can be opposite to that on the apex atom for a small tip. In addition, the apex atom interacts not only with the surface atoms underneath but also with nearest-neighbors in the surface. We find that structural relaxations of tip and sample due to their interaction depend sensitively on the magnetic alignment of the two systems. As a result the onset of significant exchange forces is shifted towards larger tip-sample separations which facilitates their measurement in MExFM. At small tip-sample separations, structural relaxations of tip apex and surface atoms can either enhance or reduce the magnetic contrast measured in SP-STM
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various kinds of crystals and the advantages with respect to previous schemes are emphasized. The relevance of the new method for the problem of crystal structure prediction is also discussed.
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