相关论文: ReaxFF Reactive Force Field Development for Cu/Si …

Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…

We study atomistically the fracture of single crystal silicon at atomically sharp notches with opening angles of 0 degrees (a crack), 70.53 degrees, 90 degrees and 125.3 degrees. Such notches occur in silicon that has been formed by etching…

Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…

Complex, concentrated, multi-component alloys have been shown to display outstanding thermo-mechanical properties, that have been typically attributed to sluggish diffusion, entropic, and lattice distortion effects. Here, we investigate two…

We investigate detailed lattice dynamics of copper halides CuX (X=Cl, Br, I) using neutron inelastic scattering measurements and ab-initio calculations aimed at a comparative study of their thermal expansion behavior. We identify the low…

We investigate theoretically globally nonuniform configurations of quantized-flux vortices in clean superconductors trapped by an external force field that induces a nonuniform vortex density profile. Using an extensive series of numerical…

In this work, we investigated tensile and compression forces effect on the thermal conductivity of silicon. We used equilibrium molecular dynamics approach for the evaluation of thermal conductivity considering different interatomic…

I study the effect of quantum and thermal phase fluctuations on the in-plane and c-axis superfluid stiffness of layered d-wave superconductors. First, I show that quantum phase fluctuations in the superconductor can be damped in the…

We investigate stellar metallicity distribution functions (MDFs), including Fe and ${\alpha}$-element abundances, in dwarf galaxies from the Feedback in Realistic Environments (FIRE) project. We examine both isolated dwarf galaxies and…

Onset of vacuum arcing near a metal surface is often associated with nanoscale asperities, which may dynamically appear due to different processes ongoing in the surface and subsurface layers in the presence of high electric fields.…

Silicon carbide is widely used in electronics, ceramics, and renewable energy due to its exceptional hardness and resistance. In this study, we investigate the effects of hydrostatic and uniaxial pressure (both compressive and tensile) on…

Doping stoichiometric SiNx layers (x=[N]/[Si]=1.33) with Si atoms by ultra-low energy ion implantation (ULE-II) and annealing them at different temperatures can significantly impact the switching characteristics. Electrical characterization…

Using DFT-based molecular dynamics simulation of Cu$^+$ cations flipping and In$^{3+}$ cations displacive dynamics, we clarify the dipole ordering of CuInP$_2$S$_6$ ferrielectrics through the second order Jahn-Teller effect which determines…

Density functional theory (DFT) was employed to study the stress-strain behavior, elastic instabilities, and metallization during a solid-solid phase transformation (PT) between semiconducting Si I (cubic A4) and metallic Si II (tetragonal…

Electric field, uniform within the slab, emerging due to Fermi level pinning at its both sides is analyzed using DFT simulations of the SiC surface slabs of different thickness. It is shown that for thicker slab the field is nonuniform and…

Epitaxial strain energies of epitaxial films and bulk superlattices are studied via first-principles total energy calculations using the local-density approximation. Anharmonic effects due to large lattice mismatch, beyond the reach of the…

The nature of competition between incommensurate (IC) and commensurate (C) antiferromagnetic (AF) orders in UPd2Si2 was investigated by performing elastic neutron scattering experiments under uniaxial stress sigma. It is found that applying…

Chemical modifications such as intercalation can be used to modify surface properties or to further functionalize the surface states of topological insulators. Using ambient pressure X-ray photoelectron spectroscopy, we report copper…

The fracture behavior of fiber-ceramics like C/C-SiC strongly depends on the initial damage arising during the production process. We study the transverse cracking of the 90{\deg} ply in [0/90]S cross-ply laminates due to the thermochemical…

The surface structural phases of Ca(2-x)Sr(x)RuO(4) are investigated using quantitative Low Energy Electron Diffraction. The broken symmetry at the surface enhances the structural instability against the RuO6 rotational distortion while…