Related papers: Global transition path search for dislocation form…
We use a frequency-dependent electro-optic technique to measure the hole mobility in small molecule organic semiconductors, such as 6,13 bis(triisopropylsilylethynyl)-pentacene. Measurements are made on semiconductor films in bottom gate,…
We have performed large-scale configuration interaction (CI) calculations using CIV3for the lowest (in energy) 155 fine-structure levels of aluminum-like germanium ion. We have calculated the energy levels, lifetimes, oscillator strengths,…
In this paper the evolution of a binary mixture in a thin-film geometry with a wall at the top and bottom is considered. By bringing the mixture into its miscibility gap so that no spinodal decomposition occurs in the bulk, a slight…
We report on total-energy electronic structure calculations in the density-functional theory performed for the ultra-thin atomic layers of Si on Ag(111) surfaces. We find several distinct stable silicene structures:…
The plastic events occurring during the process of intergranular fracture in metals is still not well understood due to the complexity of grain boundary (GB) structures and their interactions with crack-tip dislocation plasticity. By…
A new phase field dislocation dynamics formulation is presented, which couples micromechanical solvers and the time-dependent Ginzburg-Landau equation. Grain boundary (GB)-dislocation interactions are studied by describing GBs as…
The granular microstructure of metals evolves significantly during thermomechanical processing through viscoplastic deformation and recrystallization. Microstructural features such as grain boundaries (GBs), subgrains, localized deformation…
GaP/Si(100) is considered as pseudomporphic virtual substrate for III/V-on-Si integration in order to reduce defects related to polar-on-nonpolar heteroepitaxy. The atomic structure of the GaP/Si(100) heterointerface is decisive to yield…
Understanding kinetics including reaction pathways and associated transition rates is an important yet difficult problem in numerous chemical and biological systems especially in situations with multiple competing pathways. When these…
We study the dislocation formation in 2D nanoscopic islands with two methods, the Molecular Static method and the Phase Field Crystal method. It is found that both methods indicate the same qualitative stages of the nucleation process. The…
We describe a global optimization technique using `basin-hopping' in which the potential energy surface is transformed into a collection of interpenetrating staircases. This method has been designed to exploit the features which recent work…
Formation of the intermediate phase patterns in the thin-film co-deposition process is simulated using the Stochastic Kinetic Mean-Field method and Monte Carlo. Three basic morphologies of the 2D sections are distinguished: (1) spots…
We present an in-depth analysis of the atomic and electronic structure of the quasi one-dimensional (1D) surface reconstruction of Ga on Si(112) based on Scanning Tunneling Microscopy and Spectroscopy (STM and STS), Rutherford…
This paper addresses the challenges of exploration and navigation in unknown environments from the perspective of evolutionary swarm robotics. A key focus is on path formation, which is essential for enabling cooperative swarm robots to…
In order to relieve the misfitting elastic energy, the hetero-interfaces become semicoherent by forming networks of dislocations. These microscopic structures strongly influence the materials properties associated with the development of…
Molecular transitions -- such as protein folding, allostery, and membrane transport -- are central to biology yet remain notoriously difficult to simulate. Their intrinsic rarity pushes them beyond reach of standard molecular dynamics,…
The lack of data on critical infrastructure systems has hindered the research progress in modeling and optimizing the system performance. This work develops a method for generating Synthetic Interdependent Critical Infrastructure Networks…
Strain hardening is a key feature observed in many rocks deformed in the so-called ``semi-brittle'' regime, where both crystal plastic and brittle deformation mechanisms operate. Dislocation storage has long been recognised as a major…
The paper develops the stiffness relationship between the movements and forces among a system of discrete interacting grains. The approach is similar to that used in structural analysis, but the stiffness matrix of granular material is…
Dislocation velocities and mobilities are studied by Molecular Dynamics simulations for edge and screw dislocations in pure aluminum and nickel, and edge dislocations in Al-2.5%Mg and Al-5.0%Mg random substitutional alloys using EAM…