Browsing Геология России by Subject "AB INITIO CALCULATIONS"

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PENTLANDITE SULFUR CORE ELECTRON BINDING ENERGIES

Goh S.W.; Buckley A.N.; Lamb R.N.; Fan L.; Jang L.; Yang Ya. (2006)

A number of freshly abraded surfaces of pentlandite have been characterised by X-ray photoelectron spectroscopy to establish whether the initial intensity of the S 2p component near 161.4 eV, previously assigned to the 25% ...
THERMODYNAMICS OF MIXING IN PYROPE-GROSSULAR, MG3AL2SI3O12- CA3AL2SI3O12, SOLID SOLUTION FROM LATTICE DYNAMICS CALCULATIONS AND MONTE CARLO SIMULATIONS

Vinograd V.L.; Sluiter M.H.F. (2006)

Static lattice energy calculations (SLEC), based on empirical pair potentials have been performed for a set of 125 different structures with compositions between pyrope and grossular, and with different states of order of ...

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