Related papers: A pseudo-binary interdiffusion study in the beta-N…
We have measured the transformation of pseudomorphic Ni films on Pd(100) into their bulk fcc phase as a function of the film thickness. We made use of x-ray diffraction and x-ray induced photoemission to study the evolution of the Ni film…
We present a comparative ab initio study of Li, Na, and Mg storage in tin, including phononic effects and phase competition between alpha and beta Sn. Mg doping at low concentration is found to stabilize the beta phase. On the contrary, Li…
Aiming to simulate the radiation damage effect on a dual alpha+beta phase Ti-6Al-4V alloy utilized as high-intensity accelerator beam window material, a series of irradiation experiments were conducted with a 2.8 MeV-Fe^2+ ion beam in…
In the Bi cuprates, the presence of a near 1$\times$5 superstructure is well known. Usually, this superstructure is suppressed by the substitution of lead, but there have been reports of a phase separation in so called {\alpha} and {\beta}…
Ni/Al reactive multilayers are promising materials for applications requiring controlled local energy release and superior mechanical performance. This study systematically investigates the impact of compositional variations, ranging from…
Interdiffusion studies become increasingly difficult to perform with the increasing number of elements in a system. It is rather easy to calculate the interdiffusion coefficients for all the compositions in the interdiffusion zone in a…
SrAl2Si2 crystallizes into either a semimetallic, CaAl2Si2-type, \alpha phase or a superconducting, BaZn2P2-type, \beta phase. We explore possible \alpha --Pc;Tc--> \beta transformations by employing pressure- and temperature-dependent…
We investigated the atomic fill site probability distributions across supercell structures of RT12-xTi (R=Nd, Sm, T=Fe, Co). We use a combined molecular dynamics and Boltzmann distribution approach to extrapolate the probability…
The temporal evolution of ordered gamma-prime(L12)-precipitates and the compositional trajectories during phase-separation of the gamma(face-centered-cubic(f.c.c.)) and gamma-prime(L12)-phases are studied in a…
Estimating the diffusion coefficients experimentally in a four-component inhomogeneous alloy following the conventional diffusion couple method by intersecting three couples at the same composition is difficult unless a small composition…
Infrared optical investigations of $\alpha$-(BEDT-TTF)$_2$I$_3$ have been performed in the spectral range from 80 to 8000~cm$^{-1}$ down to temperatures as low as 10~K by applying hydrostatic pressure. In the metallic state, $T > 135$~K, we…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
Using ab initio methods, we examine the the charge distribution at the interface of alpha-alumina-supported Pt films, and we consider the influence of this interface on CO adsorption. We demonstrate that a combination of electrostatic…
We examine the interdiffusion in multicomponent systems using the approach analogically to one developed earlier for description of interdiffusion in binary alloys. This approach in opposite to traditional theory, takes into consideration…
The segregation of solutes to grain boundaries can significantly influence material behavior. Most previous computational studies have concentrated on substitutional solute segregation, neglecting interstitial segregation due to its…
We observe that the reflection and transmission coefficients of a particle within a double, PT symmetric heterojunction with spatially varying mass, show interesting features, depending on the degree of non Hermiticity, although there is no…
A comparative first principles pseudopotential study of the adsorption and migration profiles of single Pt and Au atoms on the stoichiometric and reduced TiO2 rutile (110) surfaces is presented. Pt and Au behave similarly with respect to…
Transformations in bcc-$\beta$, hcp-$\alpha$, and the $\omega$ phases of Ti alloys are studied using Density Functional Theory for pure Ti and Ti alloyed with Al, Si, V, Cr, Fe, Cu, Nb, Mo, and Sn. The $\beta$-stabilization caused by…
In the present study, correlative transmission Kikuchi diffraction transmission electron microscopy (TKD-TEM) measurements, atom probe tomography (APT), and density functional theory (DFT) calculations are used to reveal the elemental…
We investigate the growth of a film of some element B on a substrate made of another substrance A in a model of molecular beam epitaxy. A vertical exchange mechanism allows the A-atoms to stay on the growing surface with a certain…