Search results for "amorphous"
showing 10 items of 790 documents
Structure and transport properties of amorphous aluminium silicates: computer simulation studies
2005
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair potential which is a modified version of the one proposed by Kramer et al. [J. Am. Chem. Soc. 64, 6435 (1991)]. Fully equilibrated melts in the temperature range 6000 K >= T > 2000 K are considered as well as glass configurations, that were obtained by a rapid quench from the lowest melt temperatures. Each system is simulated at two different densities in order to study the effect of pressure on structural and dynamic properties. We find that the Al ato…
Evidence of delocalized excitons in amorphous solids
2010
We studied the temperature dependence of the absorption coefficient of amorphous ${\mathrm{SiO}}_{2}$ in the range from 8 to 17.5 eV obtained by Kramers-Kronig dispersion analysis of reflectivity spectra. We demonstrate the main excitonic resonance at 10.4 eV to feature a close Lorentzian shape redshifting with increasing temperature. This provides a strong evidence of excitons being delocalized notwithstanding the structural disorder intrinsic to amorphous ${\mathrm{SiO}}_{2}$. Excitons turn out to be coupled to an average phonon mode of 83 meV energy.
Hydrogen-related conversion processes of Ge-related point defects in silica triggered by UV laser irradiation
2005
The conversion processes of Ge-related point defects triggered in amorphous SiO2 by 4.7eV laser exposure were investigated. Our study has focused on the interplay between the (=Ge•-H) H(II) center and the twofold coordinated Ge defect (=Ge••). The former is generated in the post-irradiation stage, while the latter decays both during and after exposure. The post-irradiation decay kinetics of =Ge•• is isolated and found to be anti-correlated to the growth of H(II), at least at short times. From this finding it is suggested that both processes are due to trapping of radiolytic H0 at the diamagnetic defect site. Furthermore, the anti-correlated behavior is preserve…
Neutrons detect order in glasses
2005
The first glassy material was probably made in ancient Egypt some 4500 years ago, so the fact that the structure of glass is still one of the biggest puzzles in physics may come as a surprise. When a liquid is cooled very quickly, the atoms do not have time to arrange themselves into an ordered crystalline solid. Instead, the super cooled liquid falls out of equilibrium and into a disordered amorphous network, more commonly known as a glass.
Density functional study of amorphous, liquid and crystalline Ge(2)Sb(2)Te(5): homopolar bonds and/or AB alternation?
2008
The amorphous, liquid and crystalline phases of the phase change material Ge(2)Sb(2)Te(5) (GST) have been studied by means of density functional/molecular dynamics simulations. The large sample (460 atoms and 52 vacancies in the unit cell) and long simulations (hundreds of picoseconds) provide much new information. Here we extend our original analysis (2007 Phys. Rev. B 76 235201) in important ways: partial coordination numbers and radial distribution functions, bond angle distributions, new local order parameters, vibration frequencies, and the charges on atoms and vacancies. The valence band densities of states in amorphous and crystalline GST are compared with ones from x-ray photoemissi…
Frustration of structural fluctuations upon equilibration of shear melts
2002
Abstract We report on the formation of amorphous solids from aquaeous suspensions of charged colloidal spheres. Comprehensive light scattering and microscopic studies show that in these systems the nucleation rate density continuously increases to very high values. At the highest particle densities of 47.5 μm −3 (packing fraction Φ =0.146) an amorphous state is observed of only short range order, finite static shear modulus and frozen long time dynamics. This state is composed of a piling of––as we propose pre-critical––nuclei. Differences from the Hard Sphere case are discussed in some detail. There the arrest of density fluctuations is observed and described by Mode Coupling scenarios. In…
Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations
2011
We elucidate the microscopic mechanism of long-range proton conduction in poly[vinyl phosphonic acid] (PVPA), a highly promising proton conducting polymer. Using a steered ab initio molecular dynamics approach, we characterize the charge transport functionality of acid groups interacting with nonbulk water molecules intercalated in the polymer. Our results show that in PVPA, unlike in Nafion, water has a local vehicle/carrier function for excess protons. This function must however be combined with the Grotthuss-type conduction mechanism that is supplied by the acid groups in order to yield long-range charge transport. As an additional aspect, we find that contrary to common intuition, syste…
P-recovery in a pilot-scale struvite crystallisation reactor for source separated urine systems using seawater and magnesium chloride as magnesium so…
2019
[EN] Practical recovery of a non-renewable nutrient, such as phosphorus (P), is essential to support modern agriculture in the near future. The high P content of urine, makes it an attractive source for practicing the recovery of this crucial nutrient. This paper presents the experimental results at pilot-plant scale of struvite crystallisation from a source-separated urine stream using two different magnesium sources, namely magnesium chloride and seawater. The latter was chosen as sustainable option to perform P-recovery in coastal areas. Real seawater was used to assess in a more realistic way its efficiency to precipitate P as struvite, since its composition (with noticeable concentrati…
Radiation damage in zircon
2003
A single, zoned, Sri Lankan zircon exhibits a range of microstructures from crystalline to nearly amorphous that are the result of radiation damage over a dose range of 2.1–10.1·1015 α-decay events/mg (0.16–0.47 dpa). The zones in the crystal were examined at a variety of length scales using optical microscopy, micro-Raman spectroscopy, electron microprobe analysis, and transmission electron microscopy. Birefringence varies linearly with dose: birefringence = −4.71·10−18 /g· D α + 4.86·10−2. Full width at half maximum (FWHM) measurements of the B1g(ν3) peak, as determined by micro-Raman spectroscopy, were used to estimate the extent of radiation damage in each zone. The radiation dose (calc…
Hardening and formation of dislocation structures in LiF crystals irradiated with MeV–GeV ions
2002
Abstract Material modifications of LiF crystals irradiated with Au, Pb and Bi ions of MeV to GeV energy are studied by means of microindentation measurements and dislocation etching. Above a critical irradiation fluence of 10 9 ions/cm 2 , the microhardness can improve by a factor of 2 in the bulk and by more than 3 on the surface. Radiation-induced hardening follows the evolution of the energy loss along the ion path. Annealing experiments indicate that complex defect aggregates created in the tracks play a major role for the hardness change. Evidence for severe structural modifications is found when etching indentation impressions in highly irradiated crystals leading to similar pattern a…