Ab initio calculation of phase diagrams of ceramics and minerals
نویسندگان
چکیده
منابع مشابه
Ab initio theory of phase transitions and thermoelasticity of minerals
Accurate quantum-mechanical simulations have significantly extended the current picture of the Earth and hold a great promise for the future of the Earth and planetary sciences. Studies of phase transitions, equations of state, elasticity and thermoelastic properties of the Earth-forming minerals are essential to geophysics. This chapter gives a basic background of the physics of the deep Earth...
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Nowadays NMR spectroscopy becomes a powerful tool in chemistry because of the NMR chemical shifts. Hartree–Fock theory and the Gauge-including atomic orbital (GIAO) methods are used in the calculation of 29Si NMR chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. Calculations have been performed at geo...
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Sulfide minerals contain sulphur in a large variety of coordination environments. Consequently, the S 2p XPS of various mineral surface states undergo different shifts in binding energy (BE) relative to the bulk, depending on the charge distribution on the surface. This in turn depends on the number, type and position of the atoms on the fracture surface, which is determined by the fracture mec...
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An interaction potential at different orientation for the CH4 and CO2 complex was derived at theB3LYP level of theory and 6-31+G* basis sets. The potential energy surface was computed on somemolecular geometries. The complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. To determine the second virial coefficients B, U(r) is used to obtain themodel’s ...
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ژورنال
عنوان ژورنال: Journal of Materials Chemistry
سال: 2001
ISSN: 0959-9428,1364-5501
DOI: 10.1039/b002951n