相关论文: Understanding atom probe's analytical performance …
The genomics approach to materials, heralded by increasingly accurate density functional theory (DFT) calculations conducted on thousands of crystalline compounds, has led to accelerated material discovery and property predictions. However,…
Hydrogen embrittlement can cause a dramatic deterioration of the mechanical properties of high-strength metallic materials. Despite decades of experimental and modelling studies, the exact underlying mechanisms behind hydrogen embrittlement…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
Full $NVT$ quantum statistics of the H$_3^+$ ion is simulated at low densities using the path integral Monte Carlo approach. For the first time, the molecular total energy, partition function, free energy, entropy and heat capacity are…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
Dual-phase $\gamma$-TiAl and $\alpha_2$-Ti$_{3}$Al alloys exhibit high strength and creep resistance at high temperatures. However, they suffer from low tensile ductility and fracture toughness at room temperature. Experimental studies show…
Negative ions have been detected in abundance in recent years by spacecraft across the solar system. These detections were, however, made by instruments not designed for this purpose and, as such, significant uncertainties remain regarding…
Strontium titanate (STO) possesses promising properties for applications in thermoelectricity, catalysis, fuel cells, and more, but its performance is highly dependent on stoichiometry and impurity levels. While atom probe tomography (APT)…
We study the effects of the exchange interaction between an adsorbed magnetic atom with easy-axis magnetic anisotropy and the conduction-band electrons from the substrate. We model the system using an anisotropic Kondo model and we compute…
Kinetic energy and angular distributions of O$^-$ ions formed by dissociative electron attachment to CO molecule have been studied for 9, 9.5, 10, 10.5, 11, 11.5 eV incident electron energies around the resonance using time sliced velocity…
Although atomic diffusion on metal surfaces under high electric fields has been studied theoretically and experimentally since the 1970s, its accurate and quantitative theoretical description remains a significant challenge. In our previous…
This work presents accurate {\it ab initio} investigations of various spectroscopic properties of a few Li-like ions in presence of a plasma environment within the Debye screening potential. The coupled-cluster theory in the relativistic…
Photoelectron Angular Distributions (PADs) resulting from 800 nm and 1300 nm strong field ionization of impulsively aligned CF$_3$I molecules were analyzed using time-dependent density functional theory (TDDFT). The normalized difference…
The creation and detection of atomic polarization is examined theoretically, through the study of basic optical-pumping mechanisms and absorption and fluorescence measurements, and the dependence of these processes on the size of ground-…
As hydrogen is touted as a key player in the decarbonization of modern society, it is critical to enable quantitative H analysis at high spatial resolution, if possible at the atomic scale. Indeed, H has a known deleterious impact on the…
Accurate calculations of electrostatic potentials and treatment of substrate polarizability are critical for predicting the permeation of ions inside water-filled nanopores. The {\it ab initio} molecular dynamics method (AIMD), based on…
Inspired by recent experimental observations of anomalously large decay lengths in concentrated electrolytes, we revisit the Restricted Primitive Model (RPM) for an aqueous electrolyte. We investigate the asymptotic decay lengths of the…
We investigate here ground state properties of atoms, in which substitute fermions -- electrons by bosons, e.g. $\pi $ - meson. We perform some calculations in the frame of modified Hartree-Fock (HF) equation. The modification takes into…
The ionization of a one-dimensional model Helium atom in short laser pulses using time-dependent density functional theory is investigated. We calculate ionization probabilities as a function of laser intensity by approximating the…
Optical CCD spectra are used to determine the Fe abundances at several positions inside seven bright Galactic HII regions. The observed [FeIII] line ratios are compared with the predictions of different sets of collision strengths and…