Modelling of minerals and silicated materials
The modelling of minerals and silicated materials presents a challenge for theoretical solid state physicists, quantum chemists and molecular dynamicists. Its possible applications lie in different fields ranging from earth science to the design of new materials. It is worth noting that the modelling of such materials has been promoted first by the earth science community who need realistic estimates of the high-temperature and high pressure properties of the minerals present in the mantle in order to build realistic models for the dynamics of the earth's interior. The difficulty of such modelling is due to the diversity of elements and types of bonding involved in such systems and also to the numerous polymorphs which correspond to a given chemical composition. This collection of contributions aims to report on the most efficient and reliable modelling approaches and to give the present state of the art. Audience: Research physicists, chemists and earth scientists whose work involves minerals and silicated materials.
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J R CHELIKOWSKY N R KESKAR and N BINGGELI
R M WENTZCOVITCH and G D PRICE High Pressure Studies
R G GORDON and D J LACKS Calculation of Mineral
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a-quartz alkali alkali ions alkali silicate anion approximation aragonite attractors basins bond angle bond length Bukowinski calcite calculations cations cell charge densities Chem chemical bond coesite compression computed coordination covalent cristobalite crystal structure crystalline cubic D'Arco diffusion dimer distance distorted effect elastic constants electron density electron density distribution electron gas model electrostatic equation Figure Geophys Hartree-Fock high pressure increases initio interaction interatomic potentials ionic kinetic energy lattice dynamics Lett linear lower mantle Madelung energy magnesite methods minerals mixed-alkali modes Molecular Dynamics molecules MPIB negative observed obtained oxide ion oxygen oxygen atoms p(rc parameters partial charge Partial charge distributions perovskite phase transition phonon Phys polymorphs properties pseudopotential quantum quartz RIM2 rings shell Si0 bond silicate glasses silicon simulation solid stability static stishovite symmetry Table temperature tetrahedra tetramer thermal thermodynamic tion transformation trimer unit-cell valence vibrational