Related papers: Global transition path search for dislocation form…
Characterizing conformational transitions in physical systems remains a fundamental challenge, as traditional sampling methods struggle with the high-dimensional nature of molecular systems and high-energy barriers between stable states.…
The two-dimensional electron gas (2DEG) in reduced strontium titanate offers a versatile platform for oxide electronics, yet its dissipation mechanisms under field driven charge fluctuations remain poorly understood. Here, we combine…
Thin Ge layers deposited on Si(105) form a stable single-domain film structure with large terraces and rebonded-step surface termination, thus realizing an extended and ordered Ge/Si planar hetero-junction. At the coverage of four Ge…
The experimental x-ray diffraction patterns of a Si$_{0.4}$Ge$_{0.6}$/Si(001) epitaxial film with a low density of misfit dislocations are modeled by the Monte Carlo method. It is shown that an inhomogeneous distribution of 60$^\circ$…
We employ the methods of atomistic simulation to investigate the climb of edge dislocation at nanovoids by analyzing the energetics of the underlying mechanism. A novel simulation strategy has been demonstrated to estimate the release of…
How do we search for the entire family tree without unwanted random guesses, starting from a high-index and high-energy stationary state on the energy landscape? Here we introduce a general numerical method that constructs the pathway map…
The stability of interfaces and the mechanisms of thin film growth on semiconductors are issues of central importance in electronic devices. These issues can only be understood through detailed study of the relevant microscopic processes.…
Motivated by recent findings, we discuss the existence of a direct and robust mechanism providing discontinuous absorbing transitions in short range systems with single species, with no extra symmetries or conservation laws. We consider…
Density functional theory paired with a first order many-body perturbation theory correction is applied to determine formation energies and charge transition energies for point defects in bulk In_0.53Ga_0.47As and for models of the…
Interface migration in microstructures is mediated by the motion of line defects with step and dislocation character, i.e., disconnections. We propose a continuum model for arbitrarily-curved grain boundaries or heterophase interfaces…
We investigate the physics of the core reconstruction and associated structural excitations (reconstruction defects and kinks) of dislocations in silicon, using a linear-scaling density-matrix technique. The two predominant dislocations…
First-order nonequilibrium phase transitions observed in active matter, fluid dynamics, biology, climate science, and other systems with irreversible dynamics are challenging to analyze because they cannot be inferred from a simple free…
Based on experimental data, we propose a model to evaluate the energy dissipated during quantum tunneling processes in solid-state junctions. This model incorporates a nonlinear friction force expressed in the general form f(x)={\gamma}…
We perform detailed magnetotransport studies on two-dimensional electron gases (2DEGs) formed in undoped Si/SiGe heterostructures in order to identify the electron mobility limiting mechanisms in this increasingly important materials…
We develop a mesoscopic dislocation dynamics model for vacancy-assisted dislocation climb by upscalings from a stochastic model on the atomistic scale. Our models incorporate microscopic mechanisms of (i) bulk diffusion of vacancies, (ii)…
Activated transitions have rates that are often exponentially small in system size. Extracting the associated activation barriers is challenging in practice, especially in the deeply metastable regimes and in the presence of disorder. Here,…
A common approach to quantify excess dissipation in slowly driven thermodynamic processes is through the use of a Riemannian metric on the space of control parameters, where optimal driving protocols follow geodesics. Near phase…
The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used…
Self-organization creates new order and shifts sub-boundaries while reorganizing energy and entropy within a control volume. This article examines pathway selection and tests whether maximizing the entropy generation rate can forecast…
In this paper we analyse the behaviour of a pile-up of vertically periodic walls of edge dislocations at an obstacle, represented by a locked dislocation wall. Starting from a continuum non-local energy $E_\gamma$ modelling the…