Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 5 of 5 for “"ionic model"”.
-
Ionic model for chromium, manganese and iron impurities in copper
… of a Curie-Weiss law lead us to conclude that an ionic model of the magnetic impurity is necessary to explain the data. We develop a model which assumes a definite 3dn configuration with a definite L-S ground state and includes intraconfigurationa1 energy level splittings due to a crystalline …
-
Purely ionic and molecular orbital modelings of the bonding in mineral crystal structures
The modified electron gas (MEG) model has been used to generate ionic model CaCO₃ crystals in the calcite, aragonite, diopside, and perovskite structure types. For calcite and aragonite, the model predicts shorter CO bonds and larger bulk moduli than observed. Modeling of the thermochemistry of …
-
Calculations of the elastic constants of crystals as functions of pressure with applications to quartz and cristobalite
… the SQLOO potential derived with the covalent model (Boisen and Gibbs 1993) and two derived with the ionic model (Tsuneyuki et al. 1988; van Beest et al. 1990), calculations of the elastic constants reproduce the experimental results for both quartz and cristobalite. The pressure derivatives of …
-
The crystal chemistry of tetrahedrite
… in tetrahedrite, the simple Brillouin-zone model of bonding (Johnson & Jeanloz 1983) is superior to any ionic model. Next, linear regression analyses of the data gathered defined equations that predict the cell dimension of natural and synthetic tetrahedrite in terms of atoms per formula …
-
First principles phase diagram calculations in group IV carbides and Mg2SiO4 liquid from Molecular Dynamics
… dynamics simulations using the aspherical ionic model were performed on Mg2SiO4 melt to obtain thermodynamic properties as well as diffusivity and viscosity. The pressure-temperature range covered was 0-32 GPa and 2600-3200 K. The thermodynamic parameters agree well with density functional …