相关论文: Revealing atomic-scale vacancy-solute interaction …
The recent discovery of superconductivity in La3Ni2O7-{\delta} under high pressure with a transition temperature around 80 K has sparked extensive experimental and theoretical efforts. Several key questions regarding the pairing mechanism…
Nuclear spins are among the potential candidates prospected for quantum information technology. A recent breakthrough enabled to atomically resolve their interaction with the electron spin, the so-called hyperfine interaction, within…
We examine the bulk electronic structure of Nd3Ni2O7 using Ni 2p core-level hard x-ray photoemission spectroscopy combined with density functional theory + dynamical mean-field theory. Our results reveal a large deviation of the Ni 3d…
We present a theoretical study of the interaction of vacancies with a tilt grain boundary in aluminum based on the density functional theory. The grain boundary volume expansion and vacancy induced contraction are calculated and compared…
The influence of diffusing vacancies on the antiphase domain growth process in a binary alloy is studied by Monte Carlo simulations. The system is modelled by means of a Blume-Emery-Griffiths hamiltonian with a biquadratic coupling…
Near-critical binary mixtures containing ionic solutes near a charged wall preferentially adsorbing one component of the solvent are studied. Within the Landau-Ginzburg approach extended to include electrostatic interactions and the…
We present state-of-the-art configuration interaction and coupled cluster calculations of the electron electric dipole moment, the nucleon-electron scalar-pseudoscalar, and the magnetic hyperfine interaction constants ($\alpha_{d_e},…
{\it Background.} We investigate possible correlations between neutron star observables and properties of atomic nuclei. Particularly, we explore how the tidal deformability of a 1.4 solar mass neutron star, $M_{1.4}$, and the neutron skin…
Nanoscale precipitates in the microstructure of nickel-based superalloys hinder dislocation motion, which results in an extraordinary strengthening effect at elevated temperatures. We used molecular dynamics (MD) with classical effective…
Electron-electron interactions in topological p-n junctions consisting of vertically stacked topological insulators are investigated. n-type Bi2Te3 and p-type Sb2Te3 of varying relative thicknesses are deposited using molecular beam epitaxy…
Recent experiments by Kiritani et al. have revealed a surprisingly high rate of vacancy production during high-speed deformation of thin foils of fcc metals. Virtually no dislocations are seen after the deformation. This is interpreted as…
Improving the high-temperature performance and low-temperature plasticity of tantalum (Ta) alloys is a significant scientific challenge. We employed first-principles calculations to study the interaction between screw dislocations and…
The S=1/2 Heisenberg model is considered on bilayer and single-layer square lattices with couplings J1, J2, and with each spin belonging to one J2-coupled dimer. A transition from a Neel to disordered ground state occurs at a critical value…
When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional materials. Superconductivity is generally thought to be vulnerable to these effects, but here we…
We report the results of our calculations of the atomic electric dipole moments of cesium and thallium arising from the electron-nucleus scalar-pseudoscalar interaction. The calculations are based on the all order relativistic…
The problem of heterogeneous nucleation of second-phase in alloys in the vicinity of elastic defects is considered. The defect can be a dislocation line or a crack tip residing in a crystalline solid. We use the Ginzburg-Landau equation to…
The chemical element nickel is of particular interest in stellar physics. In the layers in which the Fe-peak elements dominate the mean opacity (the so-called Z-bump), Ni is the second contributor to the Rosseland opacity after iron,…
We studied the structural and magnetic properties of the solid solution Fe$_{1-x}$Ni$_{x}$B through theoretical and experimental approaches. Powder X-ray diffraction, X-ray Pair Distribution Function analysis, and energy dispersive X-ray…
Segregation engineering has emerged as a promising pathway towards designing thermally stable nanocrystalline alloys with enhanced mechanical properties. However, the compositional and processing space for solute stabilized microstructures…
We investigate the high temperature decagonal quasicrystalline phase of Al$_{72}$Ni$_{20}$Co$_8$ using a quasilattice gas Monte-Carlo simulation. To avoid biasing towards a specific model we use an over-dense site list with a large fraction…