We complete the development and description of a thermodynamic method for the
computation of phase equilibria and physical properties of multiphase mantle assemblages …

We have calculated the mineralogical properties of the Earth's mantle and the lithological
units constituting the subducting oceanic slabs within a wide range of P–T conditions within …

Thermodynamic properties of MgSiO3 tetragonal majorite have been calculated at high
pressures and temperatures within the quasi‐harmonic approximation based on density …

Yttrium and the rare-earth elements (Y+ REEs) are incorporated into aluminosilicate garnet
as trivalent ions replacing divalent Mg, Fe, Mn, or Ca (“M2+”) in dodecahedral sites, which …

The determination of optimal chemical ordering in nanoalloys, ie of the most stable pattern in
which atoms are arranged in bi-or multicomponent metallic clusters, is quite complex due to …

Abstract The system NaCl-KCl is used as an example to introduce the reader to a variety of
concepts, which form the modern solid solution theory. The chapter starts with the discussion …

The thermodynamic mixing properties of a binary (A x B 1− x) R solid solution are evaluated
from the enthalpies of supercell structures A m− 2 B 2 R m and B m− 2 A 2 R m, where m is …

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 …

Thermodynamic mixing properties and subsolidus phase relations of the rhombohedral
carbonate system,(1− x)· CaCO3− x· MgCO3, were modelled in the temperature range of …

The field of quantum and molecular simulations has experienced strong growth since the
time of the early software packages. A recent study, showed a large increase in the number …