Related papers: Structural and collisional data for Mg III and Al …

The inclusive energy distributions of fragments (3$\leq$Z$\leq$7) emitted in the reaction $^{16}$O + $^{27}$Al at $E_{lab} = $116 MeV have been measured in the angular range $\theta_{lab} $= 15$^\circ$ - 115$^\circ$. A non-linear…

We study theoretically interaction potentials and low energy collisions between different alkali atoms and alkali ions. Specifically, we consider systems like X + Y$^{+}$, where X(Y$^{+})$ is either Li(Cs$^+$) or Cs(Li$^+$), Na(Cs$^+$) or…

Tayal and Zatsarinny [Astrophys. J. 850 (2017) 147] have reported results for energy levels, radiative rates (A-values), lifetimes, and effective collision strengths ($\Upsilon$) for transitions among 202 levels of C-like O~III. For the…

Using the multiconfiguration Dirac-Hartree-Fock and the relativistic configuration interaction methods, a consistent set of transition energies and radiative transition data for the main states of the $2s^2 2p^4$, $2s 2p^5$, $2p^6$, $2s^2…

We report unbiased AI measurements of the fine structure constant $\alpha$ in two proximate absorption regions in the spectrum of the quasar HE0515$-$4414. The data are high resolution, high signal to noise, and laser frequency comb…

We use the PyNeb 1.1.16 Python package to evaluate the atomic datasets available for the spectral modeling of [Fe II] and [Fe III], which list level energies, A-values, and effective collision strengths. Most datasets are reconstructed from…

We report calculation of the energy spectrum and the spectroscopic properties of the superheavy element ion: Rf^+. We use the 4-component relativistic Dirac-Coulomb Hamiltonian and the multireference configuration interaction (MRCI) model…

The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…

The secondary phase, such as Ni$_3$Al-based $L1_2$ $\gamma^\prime$, is crucially important for precipitation strengthening of superalloys. Composition-structure-property relations provide useful insights for guided alloy design. Here we use…

Theoretical calculations of materials have in recent years shown promise in facilitating the analysis of convoluted experimental data. This is particularly invaluable in complex systems or for materials subject to certain environmental…

Hyperfine structure $A$ and $B$ factors of the atomic $5s\,5p\,\; ^3\rm{P}_2 \rightarrow 5s\,6s\,\; ^3\rm{S}_1$ transition are determined from collinear laser spectroscopy data of $^{107-123}$Cd and $^{111m-123m}$Cd. Nuclear magnetic…

We present precise radiative data of line strengths, transition probabilities and oscillator strengths for the allowed transitions among the $nS_{1/2}$, $nP_{1/2,3/2}$, $n'D_{3/2,5/2}$ and $n'F_{5/2,7/2}$ states with $n=4$ to $6$ and…

Segregation and dissolution behavior of Mg alloyed with Ca and Al are studied by performing density functional theory calculations considering an extensive set of surface structures and compositions. Combining ab initio surface science…

We study the structural properties and the collective microscopic dynamics of atoms in the amorphous metallic alloy $Ni_{33}Zr_{67}$ at the temperature $T=300K$ by molecular dynamics simulations. The calculated equilibrium structural and…

Using a quantum-mechanical close-coupling method, we calculate cross sections for fine structure excitation and relaxation of Si and S atoms in collisions with atomic hydrogen. Rate coefficients are calculated over a range of temperatures…

Solid-solution strengthening results from solutes impeding the glide of dislocations. Existing theories of strength rely on solute-dislocation interactions, but do not consider dislocation core structures, which need an accurate treatment…

We analyze second-order $M1$-$M1$ and $M1$-$E2$ effects to the hyperfine structure (HFS) of the lowest energy $P$ states of alkali-metal atoms arising from the coupling of the two ($J=1/2,3/2$) fine-structure levels through the hyperfine…

Ab initio molecular dynamics simulations using VASP was employed to calculate threshold displacement energies and defect formation energies of Y4Zr3O12 {\delta}-phase, which is the most commonly found phase in newly developed Zr and…

Employing two state-of-the-art methods, multiconfiguration Dirac--Hartree--Fock and second-order many-body perturbation theory, the excitation energies and lifetimes for the lowest 200 states of the $2s^2 2p^4$, $2s 2p^5$, $2p^6$, $2s^2…

Microstructural features and mechanical properties of an Al-Mg-Si alloy processed by high-pressure torsion have been investigated using transmission electron microscopy, X-ray diffraction, three-dimensional atom probe, tensile tests and…