相关论文: Defects in ultrathin copper nanowires

A kinetic Monte Carlo approach is applied to study physical mechanisms responsible for the breakup of nanowires with the diamond cubic crystal structure into a chain of nanoparticles discovered in preceding experiments on Silicon nanowires.…

Core-collapse supernova explosions are driven by a central engine that converts a small fraction of the gravitational binding energy released during core collapse to outgoing kinetic energy. The suspected mode for this energy conversion is…

Using an ab initio approach, we explore the stability of small vacancy and vacancy-chromium clusters in dilute body-centred cubic Fe-Cr alloys. To explain experimental observations described in C.D. Hardie et al., J. Nucl. Mater. 439, 33…

Molecular dynamics simulations have been used to investigate the structures of Lennard-Jones (LJ) nanowires (NWs) encapsulated by carbon nanotubes (CNTs). We found that, when the radius of CNTs is small, the structures of NWs are quite…

(abridged) Three-dimensional hydrodynamic simulations with an Eulerian PPM code are presented for the time-dependent evolution of accretion tori around nonrotating and rotating stellar-mass black holes (BHs), using a pseudo-Newtonian…

For semimetal nanowires with diameters smaller than a few tens of nanometers, a semimetal-to-semiconductor transition is observed as the emergence of an energy band gap resulting from quantum confinement. Quantum confinement in a semimetal…

We have analyzed the expressed manifestation of the anisotropy of surface energy density in the dynamics of ultrathin nanowires, which break up into disjointed clusters when annealed below their melting temperature. The breakup process is…

Energetics and conductance in jellium modelled nanowires are investigated using the local-density-functional-based shell correction method. In analogy with studies of other finite-size fermion systems, e.g., simple-metal clusters or He-3…

The quantum states of a system of particles in a finite spatial domain in general consist of a set of discrete energy eigenvalues; these are usually grouped into bunches of degenerate or close-lying levels, called shells. In fermionic…

The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…

We have investigated atom-nanotube van der Waals (vdW) coupling in atomically doped carbon nanotubes (CNs). Our approach is based on the perturbation theory for degenerated atomic levels, thus accounting for both weak and strong…

Single-wall carbon nanotubes (SWNTs) are best known in their hollow cylindrical shapes, but the ground state of large-diameter tubes actually corresponds to a collapsed dumbbell-like structure, where the opposite sides of the nanotube wall…

We present a study of magnetic properties of single-crystal Co3O4 nanowires with diameter about 7 nm. The nanowires expose (111) planes composed of plenty of Co3+ cations and exhibit two N\'eel temperatures at 56 K (TN of wire cores) and 73…

A combinatorial approach is employed to investigate the atomic and electronic structures of a metal vacancy in titanium carbide. It turns out that the usual relaxed geometry of the vacancy is just a metastable state representing a local…

Nanoparticles (NPs) which combine several magnetic phases offer wide perspectives for cutting edge applications because of the high modularity of their magnetic properties. Besides the addition of the magnetic characteristics intrinsic to…

This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulations utilizing the Modified Embedded Atom Method (MEAM)…

To investigate the interaction between carbon and Mobius-type carbon nanobelts and nickel, cadmium, and lead nanoclusters, we utilized the semiempirical tight binding framework provided by xTB software. Through our calculations, we…

The [111]-oriented InAs/GaSb and GaSb/InAs core-shell nanowires have been studied by the $8\times 8$ Luttinger-Kohn $\vec{k}\cdot\vec{p}$ Hamiltonian to search for non-vanishing fundamental gaps between inverted electron and hole bands. We…

We investigate observable signatures of a first-order quantum chromodynamics (QCD) phase transition in the context of core collapse supernovae. To this end, we conduct axially symmetric numerical relativity simulations with multi-energy…

Healing of a hole in a carbon nanotube under electron irradiation in HRTEM at room temperature is demonstrated using molecular dynamics simulations with the CompuTEM algorithm. Formation of an amorphous patch is observed in all simulation…