Related papers: Structure and transport properties of amorphous al…
The introduction of liquid 3He into silica aerogel provides us a with model system in which to study the effects of disorder on the properties of a strongly correlated Fermi liquid. The transport of heat, mass and spin exhibits cross-over…
The transport of sputtered aluminum inside a multi frequency capacitively coupled plasma chamber is simulated by means of a kinetic test multi-particle approach. A novel consistent set of scattering parameters obtained for a modified…
Atomistic simulations provide a meaningful way to determine the physico-chemical properties of liquids in a consistent theoretical framework. This approach takes on particular usefulness for the study of molten carbonates, in a context…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
The size-dependent phase stability of gamma-Al2O3 was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the gamma-Al2O3 crystal, a bulk transformation to alpha-Al2O3 by an FCC-to-HCP…
Structural, vibrational and thermal properties of densified sodium silicate (NS2) are investigated with classical molecular dynamics simulations of the glass and the liquid state. A systematic investigation of the glass structure with…
We have investigated Na2SiO5 melts with inelastic neutron scattering at temperatures up to 1600K. The Si-O network relaxes on a time scale of ns, whereas the Na ion relaxation dynamics are found on a time scale of 10ps. The elastic…
Amorphous silica ($a-SiO_2$) is a widely used inorganic material. Interestingly, the relationship between the local atomic structures of $a-SiO_2$ and their effects on ductility and fracture is seldom explored. Here, we combine large-scale…
Aluminium oxide (AlO$_\mathrm{x}$) tunnel junctions are important components in a range of nanoelectric devices including superconducting qubits where they can be used as Josephson junctions. While many improvements in the reproducibility…
We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…
We study a calcium aluminosilicate glass of composition (SiO$_2$)$_{0.67}$-(Al$_2$O$_3$)$_{0.12}$-(CaO)$_{0.21}$ by means of molecular-dynamics (MD) simulations, using a potential made of two-body and three-body interactions. In order to…
Using a low-temperature conductive-tip atomic force microscope in cross-section geometry we have characterized the local transport properties of the metallic electron gas that forms at the interface between LaAlO3 and SrTiO3. At low…
Using an artificial neural-network machine learning interatomic potential, we have performed molecular dynamics simulations to study the structure and dynamics of Fe90Si3O7 liquid close to the Earth's liquid core conditions. The simulation…
Solid State Nuclear Magnetic Resonance (NMR) experiments allow characterizing the local structure and dynamics of oxide glasses and melts. Thanks to the development of new experiments, it now becomes possible to evidence not only the…
Nuclear spent fuel reprocessing generates high level radioactive waste with high Mo concentration that are currently immobilized in borosilicate glass matrices containing both alkali and alkaline-earth elements [1]. Because of its high…
We present the results of large scale computer simulations in which we investigate the structural and dynamic properties of silicate melts with the compositions (Na_2O)2(SiO_2) and (Al_2O_3)2(SiO_2). In order to treat such systems on a time…
Aluminum oxide (Al2O3) has been grown by atomic layer deposition on n-type 4H-SiC with and without a thin silicon dioxide (SiO2) intermediate layer. By means of Capacitance Voltage and Thermal Dielectric Relaxation Current measurements, the…
An interaction potential including chloride anion polarization effects, constructed from first-principles calculations, is used to examine the structure and transport properties of a series of chloroaluminate melts. A particular emphasis…
The crystal structure of CO2 filled pure SiO2 LTA zeolite has been studied at high pressures and temperatures using synchrotron based x ray powder diffraction. Its structure consists of 13 CO2 guest molecules, 12 of them accommodated in the…
The high-temperature properties of the Al(111) surface are studied by molecular-dynamics simulation. This surface does not melt below the bulk melting point, but can be superheated. Superheating of metal surfaces has been recently observed…