相关论文: Atomic structure of dislocation kinks in silicon

The core structure of dislocations is critical to their mobility, cross slip, and other plastic behaviors. Atomistic simulation of the core structure is limited by the size of first-principles density functional theory (DFT) calculation and…

We discuss a generalization of the surface reconstruction arguments for the structure of intermediate size Si clusters, which leads to model geometries for the sizes 33, 39 (two isomers), 45 (two isomers), 49 (two isomers), 57 and 61 (two…

Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…

Experiments on vertically oscillated granular layers in an evacuated container reveal a sequence of well-defined pattern bifurcations as the container acceleration is increased. Period doublings of the layer center of mass motion and a…

Dislocation core chemistry in oxides critically influences mechanical behavior and functionality; yet the evolution of core chemistry during the dislocation motion in them has not been directly observed. Here, using SrTiO3 as a model…

Plasticity in hexagonal close-packed zirconium is mainly controlled by the glide of dislocations with 1/3<1-210> Burgers vectors. As these dislocations cannot accommodate deformation in the [0001] direction , twinning or glide of <c+a>…

The fully two-dimensional Peierls barrier map of screw dislocations in BCC iron has been calculated using the first principles method to identify the migration path of a dislocation core. An efficient method to correct the effect of the…

We elucidated the core structure of screw dislocations in ordered B2 FeCo using a recent magnetic bond-order potential (BOP) [Egorov et al., Phys. Rev. Mater. 7, 044403 (2023)]. We corroborated that dislocations in B2 FeCo exist in pairs…

The in-plane magnetoconductance of the strongly interacting two-dimensional electron system in a silicon MOSFET (metal-oxide-semiconductor-field-effect transistor) exhibits an unmistakeable kink at a well-defined electron density, $n_k$.…

We present an ab initio exploration of the phenomena which will become important for freestanding structures of silicon as they are realized on the nanoscale. We find that not only surface but also edge effects are important considerations…

We report the development of an experimental approach that can characterize the energy level structure of an individual silicon vacancy (SiV) center in a magnetic field and extract the key parameters for the energy level structure. This…

We use DFT to compute core structures of $a_0[100](010)$ edge, $a_0[100](011)$ edge, $a_0/2[\bar{1}\bar{1}1](1\bar{1}0)$ edge, and $a_0/2[111](1\bar{1}0)$ $71^{\circ}$ mixed dislocations in bcc Fe. The calculations use flexible boundary…

The deposition of one silicon monolayer on Ag(111) gives rise to a set of superstructures depending on growth conditions. These superstructures are correlated to the epitaxy between the honeycomb structure of silicon (so called silicene)…

We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…

Silicon nanocrystals (SiNCs) have been under active investigation in the last decades and have been considered as a promising candidate for many optoelectronic applications including highly-efficient solar cells. Some of the fundamental…

Whereas disclination defects are energetically prohibitive in two-dimensional flat crystals, their existence is necessary in crystals with spherical topology, such as viral capsids, colloidosomes or fullerenes. Such a geometrical…

3C-SiC epitaxially grown on Si displays a large wealth of extended defects. In particular, single, double and triple stacking faults (SFs) are observed in several experiments to coexist. Overabundance of defects has so far limited the…

We study the dynamic electrical response of a silicon-molecular monolayer-metal junctions and we observe two contributions in the admittance spectroscopy data. These contributions are related to dipolar relaxation and molecular organization…

We use a real-space formulation of orbital-free DFT to study the core energetics and core structure of an isolated screw dislocation in Aluminum. Using a direct energetics based approach, we estimate the core size of a perfect screw…

The interaction of edge dislocation with helium-implantation-induced defects in tungsten is investigated using molecular dynamics. Following prior investigations, we consider defects with two helium ions in a vacancy with a…