By James R. Chelikowsky, Nitin R. Keskar (auth.), Bernard Silvi, Philippe D’Arco (eds.)

ISBN-10: 0306469332

ISBN-13: 9780306469336

ISBN-10: 0792343336

ISBN-13: 9780792343332

The modeling of minerals and silicated fabrics is a. tough problem confronted by means of reliable StatePhysics, Quantum Chemistry and Molecular Dynamics groups. the trouble of this type of modeling is because of the vast range of components, together with heavy atoms,and varieties of bonding curious about such platforms. furthermore, one has to contemplate limitless platforms: both excellent cr- tals or glasses and melts. within the sturdy kingdom a given chemical composition supplies upward thrust to varied polymorphs, geometricallycloselyrelated. those polymorphs have very comparable energies and similar thermodynamical pr- erties which clarify the complexity in their part diagrams. The modeling of silicates and minerals covers a large box of functions starting from easy learn to know-how, from sturdy country Physics to Earth and Planetary technological know-how. using modeling thoughts yields details of alternative nature. in terms of chemical reports, we will be able to point out inv- tigations on catalytic strategies happening on surfaces and in zeolite cages. those calculations locate attainable functions in chemical engineering, specifically within the oil industry.

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V. (1985) T h e tetra- 36 J. R. CHELIKOWSKY, N. R. KESKAR AND N. BINGGELI hedral framework in glasses and melts-inferences from molecular orbital calculations and implications for structure, thermodynamics, and physical properties, Phys. Chem. , 11, 284-298. 42. J. H. Manghnani, and Y. ), High Pressure Research i n Minearl Physics, Terra Scientific Publishing Company (TERRAPUB), Tokyo, pp. 347-359. 43. J . , and Dcaol, F . (1992) Crystal structure of the low temperature quartz type phases of SiO2 and GeO 2 a t elevated pressure, Z.

A vast family of minerals is described under this name. There are chemical and structural variations among pyroxene phases. Here we investigate MgSiO 3 -C2/c enstatite[23] for a couple of reasons: 1)it is a polymorph of MgSiO3-perovskite and direct comparison of results in both phases can bring insight on the nature of these calculations. 2) C2/c enstatite is the simplest stable (at high pressures) pyroxene form, containing 40 atoms per cell and 18 structural parameters. This is still a relatively small level of complexity compared t o that of other mineral phases, but until recently this level of complexity was not possible in ab initio high pressure studies.

1991) Efficient pseudopotentials for plane wave calculations II. operators for fast iterative diagonalization, Phys. , B43, 88618869. 11. , and Glinnemann, J . (1990) Structural properties of cy-quartz near the amorphous transition,, Phys. Rev . , 65 , 3309-3312. 12. E. (1991) Pressure dependence of the structural properties of a-Quartz near the amorphous transition, Phys. , B44, 489-497 . 13. , and Chelikowsky, J. R . (1991) Electronic properties of a-quartz under pressure, Phys. Rev. , B44, 4771-4778.

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Modelling of Minerals and Silicated Materials by James R. Chelikowsky, Nitin R. Keskar (auth.), Bernard Silvi, Philippe D’Arco (eds.)

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