No Arabic abstract
The nanoscopic structure and the stationary propagation velocity of (1+1)-dimensional solid-on-solid interfaces in an Ising lattice-gas model, which are driven far from equilibrium by an applied force, such as a magnetic field or a difference in (electro)chemical potential, are studied by an analytic nonlinear-response approximation together with kinetic Monte Carlo simulations. Here we consider the case that the system is coupled to a two-dimensional phonon bath. In the resulting dynamic, transitions that conserve the system energy are forbidden, and the effects of the applied force and the interaction energies do not factorize (a so-called hard dynamic). In full agreement with previous general theoretical results we find that the local interface width changes dramatically with the applied force. However, in contrast with other hard dynamics, this change is nonmonotonic in the driving force. However, significant differences between theory and simulation are found near two special values of the driving force, where certain transitions allowed by the solid-on-solid model become forbidden by the phonon-assisted dynamic. Our results represent a significant step toward providing a solid physical foundation for kinetic Monte Carlo simulations.
We present analytical results and kinetic Monte Carlo simulations for the mobility and microscopic structure of solid-on-solid (SOS) interfaces driven far from equilibrium by an external force, such as an applied field or (electro)chemical potential difference. The interfaces evolve under a specific stochastic dynamic with a local energy barrier (an Arrhenius dynamic), known as the transition dynamics approximation (TDA). We calculate the average height of steps on the interface, the average interface velocity, and the skewness of the interface as functions of the driving force and the height of the energy barrier. We find that the microscopic interface structure depends quite strongly on the barrier height. As the barrier becomes higher, the local interface width decreases and the skewness increases, suggesting increasing short-range correlations between the step heights.
The application of stress to multiphase solid-liquid systems often results in morphological instabilities. Here we propose a solid-solid phase transformation model for roughening instability in the interface between two porous materials with different porosities under normal compression stresses. This instability is triggered by a finite jump in the free energy density across the interface, and it leads to the formation of finger-like structures aligned with the principal direction of compaction. The model is proposed as an explanation for the roughening of stylolites - irregular interfaces associated with the compaction of sedimentary rocks that fluctuate about a plane perpendicular to the principal direction of compaction.
We overview recent results on intrinsic frictional properties of adsorbed monolayers, composed of mobile hard-core particles undergoing continuous exchanges with a vapor phase. In terms of a dynamical master equation approach we determine the velocity of a biased impure molecule - the tracer particle (TP), constrained to move inside the adsorbed monolayer probing its frictional properties, define the frictional forces exerted by the monolayer on the TP, as well as the particles density distribution in the monolayer.
The curvature dependence of interfacial free energy, which is crucial in quantitatively predicting nucleation kinetics and the stability of bubbles and droplets, can be described in terms of the Tolman length {delta}. For solid-liquid interfaces, however,{delta} has never been computed directly due to various theoretical and practical challenges. Here we present a general method that enables the direct evaluation of the Tolman length from atomistic simulations of a solid-liquid planar interface in out-of-equilibrium conditions. This method works by first measuring the surface tension from the amplitude of thermal capillary fluctuations of a localized version of Gibbs dividing surface, and bythen computing the free energy difference between the surface of tension and the equimolar dividing surface. For benchmark purposes, we computed {delta}for a model potential, and compared the results to less rigorous indirect approaches.
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($eta^{}$ phase) is determined to be thermodynamically stable in this pressure range at elevated temperatures above the $epsilon$(${O_8}$) phase. Long-standing disagreements between theory and experiment for the stability of $epsilon$(${O_8}$), its metallic character, and the transition pressure to the $zeta$ oxygen phase are resolved. Crucial for obtaining these results are the inclusion of anharmonic lattice dynamics effects and accurate calculations of exchange interactions in the presence of thermal disorder.