Related papers: Structure and transport properties of amorphous al…
Nucleation and growth of Ti$_3$Al \textalpha{}$_2$ ordered domains in \textalpha{}-Ti--Al--X alloys were characterised using a combination of transmission electron microscopy, atom probe tomography and small angle X-ray scattering. Model…
We investigate the tunability of the structural, electronic and magneto transport properties of polycrystalline Sr2IrO4 sample. The extent of bifurcation of the magnetisation curves during the field cooled and zero field cooled cycles…
Aliovalent rare earth substitution into the alkaline earth site of CaFe2As2 single-crystals is used to fine-tune structural, magnetic and electronic properties of this iron-based superconducting system. Neutron and single crystal x-ray…
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…
The structural properties of the SrFe2As2 and CaFe2As2 compounds have been extensively analyzed by transmission electron microscopy (TEM) from room temperature down to 20K. The experimental results demonstrate that the SrFe2As2 crystal, in…
In this work the systematic theory of discharge structure is built for highly electronegative plasma, by means of self-consistent fluid model simulation that is based on the finite element method. The highly electronegative plasma is…
Gold-silica hybrids are appealing in different fields of applications like catalysis, sensors, drug delivery, and biotechnology. In most cases, the morphology and distribution of the hetero-units play significant roles in their functional…
We investigate how different interface geometries of an Al/Al$_2$O$_3$ junction, a common component of modern tunnel devices, affect electron transport through the tunnel barrier. We study six distinct Al/Al$_2$O$_3$ interfaces which differ…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
The electronic and lattice dynamical properties of compressed solid SiH$_{4}$ have been calculated in the pressure range up to 300 GPa with density functional theory. We find that structures having a layered network with eight-fold…
The structural and electronic properties of the clathrate compounds Ba$_{8}$Al$_{x}$Si$_{46-x}$ and Sr$_{8}$Al$_{x}$Si$_{46-x}$ are studied from first principles, considering an Al content $x$ between 6 and 16. Due to the large number of…
Recently, it has been shown that under pressure, unexpected and counterintuitive chemical compounds become stable. Laser shock experiments (A. Rode, unpublished) on alumina (Al2O3) have shown non-equilibrium decomposition of alumina with…
The Soret effect, temperature gradient driven diffusion, in silicate melts has been investigated intensively in the earth sciences from the 1980s. The SiO2 component is generally concentrated in the hotter region of silicate melts under a…
The effect of sintering regimes on the density, microstructure parameters, and mechanical properties of Al2O3 and Al2O3 + 0.25%MgO ceramics has been investigated. The ceramics were sintered in three regimes: Regime I - heating at a constant…
In this work, the electrical properties of Al2O3 films deposited by reactive ion sputtering were investigated by means of morphological, chemical and electrical characterizations. This insulating layer suffers of an electron trapping that…
Molecular dynamics simulations were performed for five monatomic metallic liquids and the atomic structural characteristics and dynamical properties were systematically investigated and compared for understanding the underlying structural…
Several static and dynamic properties of liquid Cu, Ag and Au at thermodynamic states near their respective melting points, have been evaluated by means of the orbital free ab-initio molecular dynamics simulation method. The calculated…
We have adapted classical molecular dynamics to study the structural and dynamical properties of amorphous silica surfaces. Concerning the structure, the density profile exhibits oscillations perpendicularly to the surface as observed in…
In this investigation, force field-based molecular dynamics (MD) simulations have been employed to generate detailed structural representations for a range of amorphous quaternary CaO-MgO-Al2O3-SiO2 (CMAS) and ternary CaO-Al2O3-SiO2 (CAS)…
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…