Modelling of Minerals and Silicated MaterialsB. Silvi, P. D'Arco Springer Science & Business Media, 11 avr. 2006 - 341 pages The modeling of minerals and silicated materials is a. difficult challenge faced by Solid StatePhysics, Quantum Chemistry and Molecular Dynamics communities. The difficulty of such a modeling is due to the wide diversity of elements, including heavy atoms,and types of bonding involved in such systems. Moreover, one has to consider infinite systems: either perfect cr- tals or glasses and melts. In the solid state a given chemical composition gives rise to numerous polymorphs, geometricallycloselyrelated. These polymorphs have very similar energies and related thermodynamical pr- erties which explain the complexity of their phase diagrams. The modeling of silicates and minerals covers a wide field of applications ranging from basic research to technology, from Solid State Physics to Earth and Planetary science. The use of modeling techniques yields information of different nature. In the case of chemical studies, we can mention inv- tigations on catalytic processes occurring on surfaces and in zeolite cages. These calculations find possible applications in chemical engineering, in particular in the oil industry. |
Table des matières
| 1 | |
R M WENTZCOVITCH and G D PRICE High Pressure Studies | 39 |
R G GORDON and D J LACKS Calculation of Mineral | 62 |
S T BUKOWINSKI A CHIZMESHYA G H WOLF and | 81 |
CATTI and A PAVESE QuantumMechanical and Classical | 113 |
S TSUNEYUKI Molecular Dynamics Simulation of Silica | 200 |
A N CORMACK and YUAN CAO Molecular Dynamics | 227 |
| 335 | |
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Expressions et termes fréquents
alkali alkali ions alkali silicate anion approximation aragonite attractors basins bond angle bond length Bukowinski CaCO3 calcite calculations CaSiO3 cations cell charge densities Chem chemical bonding coesite compression computed coordination covalent cristobalite crystal structure crystalline cubic diffusion dimer distorted effect elastic constants electron density electron density distribution electron gas model electrostatic equation experimental Figure Geophys Hartree-Fock high pressure increases initio interaction interatomic potentials ion model ionic kinetic energy lattice dynamics Lett linear lower mantle Madelung energy magnesite methods MgSiO3 MgSiO3-perovskite minerals mixed-alkali Molecular Dynamics molecules MPIB negative obtained oxygen oxygen atoms p(rc parameters partial charge Partial charge distributions perovskite phase transition phonon Phys polymorphs properties pseudopotential q(Si quantum quartz RIM1 RIM2 rings shell Si-O Si-O-Si silicate glasses silicon simulation SiO bond SiO2 SiO4 solid stability stishovite Table temperature tetrahedra tetramer thermal thermodynamic transformation trimer valence values vibrational