Notes

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In some binary alloys, the solute exhibits high or fast diffusion with low activation energy. In order to understand this, diffusion of solute atoms through a lattice of body centered cubic solvent atoms has been investigated with molecular dynamics technique. Surprisingly, solutes exhibit two distinct diffusivity maxima. Solutes migrate through the lattice mainly by diffusion from one tetrahedral void to another (tt) and, less frequently, by diffusion from a tetrahedral to an octahedral void (to) or reverse jumps (ot). Solutes with maximum diffusivity show smooth decay of the velocity autocorrelation function without backscattering. EHT 1864 supplier The average force on the solutes of various diameters correlates well with the position and intensity of the diffusivity maxima exhibited by the solutes. This suggests that the explanation for the diffusivity maxima lies in the levitation effect, which suggests a lowered force on the solute at the diffusivity maxima. The activation energy computed for the solutes of different sizes confirms this interpretation as it is lower for the solutes at the diffusivity maxima. Calculations with blocking of octahedral voids show that the second diffusivity maximum has significant contributions from the to diffusion path. These findings obtained here explain the fast solute/impurity atom diffusivity and low activation energies seen in the literature in many of the alloys, such as Co in γ-U and β-Zr, Cu in Pr, or Au in Th.Metal alloys are ubiquitous in many branches of heterogeneous catalysis, and it is now fairly well established that the local atomic structure of an alloy can have a profound influence on its chemical reactivity. While these effects can be difficult to probe in nanoparticle catalysts, model studies using well defined single crystal surfaces alloyed with dopants enable these structure-function correlations to be drawn. The first step in this approach involves understanding the alloying mechanism and the type of ensembles formed. In this study, we examined the atomic structure of RhCu single-atom alloys formed on Cu(111), Cu(100), and Cu(110) surfaces. Our results show a striking difference between Rh atoms alloying in Cu(111) vs the more open Cu(100) and Cu(110) surface facets. Unlike Cu(111) on which Rh atoms preferentially place-exchange with Cu atoms in the local regions above step edges leaving the majority of the Cu surface free of Rh, highly dispersed, homogeneous alloys are formed on the Cu(100) and (110) surfaces. These dramatically different alloying mechanisms are understood by quantifying the energetic barriers for atomic hopping, exchange, swapping, and vacancy filling events for Rh atoms on different Cu surfaces through theoretical calculations. Density functional theory results indicate that the observed differences in the alloying mechanism can be attributed to a faster hopping rate, relatively high atomic exchange barriers, and stronger binding of Rh atoms in the vicinity of step edges on Cu(111) compared to Cu(110) and Cu(100). These model systems will serve as useful platforms for examining structure sensitive chemistry on single-atom alloys.Markov chains can accurately model the state-to-state dynamics of a wide range of complex systems, but the underlying transition matrix is ill-conditioned when the dynamics feature a separation of timescales. Graph transformation (GT) provides a numerically stable method to compute exact mean first passage times (MFPTs) between states, which are the usual dynamical observables in continuous-time Markov chains (CTMCs). Here, we generalize the GT algorithm to discrete-time Markov chains (DTMCs), which are commonly estimated from simulation data, for example, in the Markov state model approach. We then consider the dimensionality reduction of CTMCs and DTMCs, which aids model interpretation and facilitates more expensive computations, including sampling of pathways. We perform a detailed numerical analysis of existing methods to compute the optimal reduced CTMC, given a partitioning of the network into metastable communities (macrostates) of nodes (microstates). We show that approaches based on linear algebra encounter numerical problems that arise from the requisite metastability. We propose an alternative approach using GT to compute the matrix of intermicrostate MFPTs in the original Markov chain, from which a matrix of weighted intermacrostate MFPTs can be obtained. We also propose an approximation to the weighted-MFPT matrix in the strongly metastable limit. Inversion of the weighted-MFPT matrix, which is better conditioned than the matrices that must be inverted in alternative dimensionality reduction schemes, then yields the optimal reduced Markov chain. The superior numerical stability of the GT approach therefore enables us to realize optimal Markovian coarse-graining of systems with rare event dynamics.Comprehensive dynamics of coupled light wave and molecules in the terahertz wave generation process in an organic molecular crystal solid, 5,6-dichloro-2-methylbenzimidazole (DCMBI), induced by impulsive stimulated Raman scattering has been described by our previously developed multi-scale simulation, Maxwell + polarizable molecular dynamics method, where the propagation of macroscopic electromagnetic fields and microscopic molecular dynamics based on the force field model are numerically solved in the time domain. It has shown the behaviors of the excitation of Raman-active phonon modes by the irradiated pulse and terahertz radiation by molecular motions of infrared-active modes. Simulations of terahertz absorption and Raman spectroscopies of the DCMBI solid have also been performed to verify the applicability of the method to the terahertz optics. The calculated spectra are compared with the experimental measurements, showing good agreement. The detailed motions of the interacting electromagnetic fields and molecules occurred in the terahertz spectroscopies have also been provided, and the analyses have shown that rotational motions of the DCMBI molecules play key roles in the terahertz wave generation.This paper presents a joint experimental and theoretical study of positron scattering from furan. Experimental data were measured using the low energy positron beamline located at the Australian National University and cover an energy range from 1 eV to 30 eV. Cross sections were measured for total scattering, total elastic and inelastic scattering, positronium formation, and differential elastic scattering. Two theoretical approaches are presented the Schwinger multichannel method and the independent atom method with screening corrected additivity rule. In addition, our data are compared to corresponding electron scattering results from the same target with a number of significant differences observed and discussed.
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