Related papers: Stress Development and Impurity Segregation during…
We performed classical molecular dynamics simulations to investigate, from an atomistic point of view, the formation of dislocations during the epitaxial growth of Ge on Si. We show that simulations at 900 and 1000 K with deposition rates…
Renewed focus on the P-Si system due to its potential application in quantum computing and self-directed growth of molecular wires, has led us to study structural changes induced by P upon placement on Si(001)-$p(2\times 1)$. Using…
We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface. Together with a surface lattice oxygen atom, the adsorbate is found to form a…
The dynamic initiation of sliding at planar interfaces between deformable and rigid solids is studied with particular focus on the speed of the slip front. Recent experimental results showed a close relation between this speed and the local…
Distinct dopant behaviors inside and outside dislocation cores are identified by atomic-resolution electron microscopy in perovskite BaSnO3 with considerable consequences on local atomic and electronic structures. Driven by elastic strain,…
Segregation and dissolution behavior of Mg alloyed with Ca and Al are studied by performing density functional theory calculations considering an extensive set of surface structures and compositions. Combining ab initio surface science…
Surface stresses, in nano-sized anode particles undergoing chemomechanical interactions, have a relaxing effect on the diffusion-induced stresses thus improving the mechanical endurance of the particles, whereas, the compressive effect of…
Experiments reveal negative (non-Laplacian) surface stresses in metal oxide nanoparticles, partly associated with humidity during fabrication and annealing. Using a neural network interatomic potential for MgO, we prove that water…
Surfaces of metal oxides at working conditions are usually electrified due to the acid-base chemistry. The charged interface compensated with counterions forms the so-called electric double layer. The coupling of surface chemistry and…
We report that calculating the Gibbs free energy of the alpha-Al_2O_3 (0001) surfaces in equilibrium with a realistic environment containing both oxygen and hydrogen species is essential for obtaining theoretical predictions consistent with…
We study mixtures of self-propelled and passive rod-like particles in two dimensions using Brownian dynamics simulations. The simulations demonstrate that the two species spontaneously segregate to generate a rich array of dynamical domain…
Oxidation of SiC produces SiO2 while CO is released. A `reoxidation' step at lower temperatures is, however, necessary to produce high-quality SiO2. This step is believed to cleanse the oxide of residual C without further oxidation of the…
We present a systematic theoretical investigation of the surface properties, stability and reactivity, of rock-salt type alkaline-earth metal oxides including MgO, CaO, SrO, and BaO. The accuracy of commonly used exchange-correlation…
We present a theoretical study of the impact of oxygen diffusion in oxide crystals on metal dopants ionic state and the conduction type under thermal equilibrium. Oxygen vacancy formation acting as a shallow, double-electronic donor is…
The initial stages of growth of Ge and Si on the Ge(001) surface are studied and compared to growth on the Si(001) surface. Metastable rows of diluted ad-dimers exist on both surfaces as intermediate stages of epitaxial growth.…
The oxygen and silicon dynamics in silica is compared via computer simulations. In agreement with experimental data and previous simulations a decoupling of oxygen and silicon dynamics is observed upon cooling. The origin of this decoupling…
Dissipation and adhesion are important in many areas of materials science, including friction and lubrication, cold spray deposition, and micro-electromechanical systems (MEMS). Another interesting problem is the adhesion of mineral grains…
Understanding the air-stability of MnBi$_2$Te$_4$ thin films is crucial for the development and long-term operation of electronic devices based around magnetic topological insulators. In the present work, we study MnBi$_2$Te$_4$ thin films…
The degradation of the hemi-wicking property of superhydrophilic high-energy surfaces due to contaminant adsorption from the ambient atmosphere is well documented. This degradation compromises the performance of such surfaces, thus…
Molecular dynamics simulations on tensile deformation of initially defect free single crystal copper nanowire oriented in <001>{100} has been carried out at 10 K under adiabatic and isothermal loading conditions. The tensile behaviour was…