Related papers: From solid solution to cluster formation of Fe and…
The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using…
Fission of doubly charged metal clusters is studied using the open-shell two-center deformed jellium Hartree-Fock model and Local Density Approximation. Results of calculations of the electronic structure and fission barriers for the…
In simulating continuum model fluids that undergo phase separation and criticality, significant gains in computational efficiency may be had by confining the particles to the sites of a lattice of sufficiently fine spacing, $a_{0}$…
Cr2AlC materials were irradiated with 7 MeV Xe26+ ions and 500 keV He2+ ions at room temperature. A structural transition with an increased c lattice parameter and a decreased a lattice parameter occurs after irradiation to doses above 1…
Polarizabilities of Ge$_n$ clusters with 2 to 25 atoms are calculated using coupled-perturbation Hartree-Fock (CPHF) and finite field (FF) method within density functional theory. The polarizabilities of the Ge$_n$ clusters increase rapidly…
Diffusion and clustering of lattice vacancies in silicon as a function of temperature, concentration, and interaction range are investigated by Kinetic Lattice Monte Carlo simulations. It is found that higher temperatures lead to larger…
Lattice defects in crystalline materials create long-range elastic fields which can be modelled on the atomistic scale using an infinite system of discrete nonlinear force balance equations. Starting with these equations, this work…
We report density functional theory (DFT) investigation of $B$-site doped CaFeO$_3$, a prototypical charge-ordered perovskite. At 290 K, CaFeO$_3$ undergoes a metal-insulator transition and a charge disproportionation reaction…
The structural and magnetic properties of Fe$_{1-x}$Ni$_x$~($x$ = 0.32, 0.36, 0.40, 0.50) alloys have been investigated using synchrotron based x-ray diffraction (XRD) technique with x-rays of wavelength 0.63658 \AA\ down to 50 K…
Short-range order (SRO) in Fe-rich Fe-Cr alloys is investigated by means of atomistic off-lattice Monte Carlo simulations in the semi-grand canonical ensemble using classical interatomic potentials. The SRO parameter defined by Cowley…
Zr precipitates in Al to form the phase Al3Zr. For a low supersaturation in Zr of the fcc solid solution, it has been observed that during the precipitation first steps the Al3Zr precipitates have the metastable L12 structure and that they…
Bulk Au-Fe alloys separate into Au-based fcc and Fe-based bcc phases, but L1$_0$ and L1$_2$ orderings were reported in single-phase Au-Fe nanoparticles. Motivated by these observations, we study the structural and ordering energetics in…
We report a density functional study on the evolution of the electronic and lattice structure in BiFeO$_3$ with injected electrons and holes. First, the self-trapping of electrons and holes were investigated. We found that the injected…
We report on a study of (001) oriented fcc Fe-Ni alloy surfaces which combines first-principles calculations and low-temperature STM experiments. Density functional theory calculations show that Fe-Ni alloy surfaces are buckled with the Fe…
Size and composition of clusters produced by adiabatic expansion of binary gas mixtures (Ar-Kr, Kr-Xe, and N2-Ar) with various component concentrations are studied by using electron-diffraction technique. The resulting homogeneous and…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
The synthesis of Ag nanoclusters in sodalime silicate glasses and silica was studied by optical absorption (OA) and electron spin resonance (ESR) experiments under both low (gamma-ray) and high (MeV ion) deposited energy density irradiation…
Molecular line observations may serve as diagnostics of the degree to which the number density of cosmic ray protons, having energies of 10s to 100s of MeVs each, is enhanced in starburst galaxies and galaxies with active nuclei. Results,…
(Abridged) We aim to determine the degrees of CO depletion, deuterium fractionation, and ionisation in a sample of seven massive clumps associated with IRDCs. The APEX telescope was used to observe the C17O(2-1), H13CO+(3-2), DCO+(3-2),…
XMM-Newton observations of 19 galaxy clusters are used to measure the elemental abundances and their spatial distributions in the intracluster medium. The sample mainly consists of X-ray bright and relaxed clusters with a cD galaxy. Along…