相关论文: Surface step effects on Si (100) under uniaxial te…
The yield surface in crystal plasticity can be approached from various directions during mechanical loading. We consider the competition between nanoindentation and tensile loading towards plastic yielding. For this purpose, we develop a…
The structural relaxation of pure amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) materials, that occurs during thermal annealing experiments, has been analysed by Raman spectroscopy and differential scanning…
Field-induced reorientation of colloidal particles is especially relevant to manipulate the optical properties of a nanomaterial for target applications. We have recently shown that surprisingly feeble external stimuli are able to transform…
Using Monte Carlo simulations within the empirical potential approach, we examine the effect produced by the surface environment on the atomic level stresses in tetrahedral amorphous carbon. Both the distribution of stresses and the…
Nucleation phenomena commonly observed in our every day life are of fundamental, technological and societal importance in many areas, but some of their most intimate mechanisms remain however to be unravelled. Crystal nucleation, the early…
The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…
We study the onset and development of ledge instabilities during growth of vicinal metal surfaces using kinetic Monte Carlo simulations. We observe the formation of periodic patterns at [110] close packed step edges on surfaces vicinal to…
Emergent crystals are periodic alignment of "emergent particles", i.e., localized collective behavior of atoms or their charges/spins/orbits. These novel states of matter, widely observed in various systems, may deform under mechanical…
We present trends in the multilayer relaxations of several vicinals of Cu(100) and Cu(111) of varying terrace widths and geometry. The electronic structure calculations are based on density functional theory in the local density…
Some meta-stable polymorphs of bismuth monolayer (bismuthene) can host topologically nontrivial phases. However, it remains unclear if these polymorphs can become stable through interaction with a substrate, whether their topological…
The vicinal Si(111) surface, inclined towards the [-1-12] direction, was investigated by scanning tunnelling microscopy and spot profile analysing low energy electron diffraction. It has been established that the surface, consisting of…
Linear complexions are stable defect states that form along dislocations and recent experiments have demonstrated strengthening effects exceeding classical precipitation hardening predictions, motivating a detailed study of nanoscale…
When stretched in one direction, most solids shrink in the transverse directions. In soft silicone gels, however, we observe that small-scale topographical features grow upon stretching. A quantitative analysis of the topography shows that…
We demonstrate in this paper the influence of surface finish on the ageing kinetics of biomedical grade zirconia. The critical influence of polishing has been systematically investigated by optical microscopy, atomic force microscopy and…
The topological order of single-crystal Bi and its surface states on the (111) surface are studied in detail based on empirical tight-binding (TB) calculations. New TB parameters are presented that are used to calculate the surface states…
We report on density functional total energy calculations of the step formation and interaction energies for vicinal TaC(001) surfaces. Our calculations show that double and triple-height steps are favored over single-height steps for a…
Atomistic simulations are performed to study the statistical mechanical property of gold nanoparticles. It is demonstrated that the yielding behavior of gold nanoparticles is governed by dislocation nucleation around surface steps. Since…
Interactions between an edge dislocation and a void in copper are investigated by means of molecular dynamics simulation. The depinning stresses of the leading partial and of the trailing partial show qualitatively different behaviors. The…
Dislocation nucleation is essential to our understanding of plastic deformation, ductility and mechanical strength of crystalline materials. Molecular dynamics simulation has played an important role in uncovering the fundamental mechanisms…
Surface termination and interfacial interactions are critical for advanced solid-state quantum applications. In this paper, we demonstrate that atomic layer deposition (ALD) can both provide valuable insight on the chemical environment of…