Applications of state-of-the-art computer simulations to important Earthand rock-forming minerals (Al2SiO5 polymorphs, albite (NaAlSi3O8), and MgSiO3 perovskite) are described. Detailed introductions to equations of state and elasticity, phase transitions, computer simulations, and geophysical background are given. A new general classification of phase transitions is proposed, providing a natur...

The relations of fibrolite-biotite are discussed by presenting data from the Ardara aureole, NW Ireland. Biotite-fibrolite intergrowths are developed in all three aureole zones including: the outer kyanite-bearing andalusite zone, the middle kyanite-free andalusite zone and the inner prismatic sillimanite zone. A strain-assisted mechanism is proposed for the fibrolitisation of biotite in the Ar...

Precession electron diffraction (PED) is a technique which is gaining increasing interest due to its ease of use and reduction of the dynamical scattering problem in electron diffraction. To further investigate the usefulness of this technique, we have performed a systematic study of the effect of precession angle on the mineral andalusite where the semiangle was varied from 6.5 to 32 mrad in f...

Using theoretical simulations based on density functional theory within the generalized gradient approximation, a series of metastable phase transitions occurring in low-pressure Al2SiO5 polymorphs (andalusite and sillimanite) are predicted; similar results were obtained using semiclassical interatomic potentials within the ionic shell model. Soft lattice modes as well as related structural cha...

Crystal size distribution (CSD) in metamorphic rocks provide fundamental information about crystal nucleation and growth rate, growth time and the degree of overstepping. CSD data for garnet, staurolite, kyanite and andalusite crystals from the aureole demonstrate that the earliest formed of these minerals, garnet, has the highest population density and the shortest growth time. The last formed...

The study area is a part of so-called Sanandaj-Sirjan zone or Zagros imbricate zone of the Zagros Orogen, Iran. The Hamedan region comprises a metamorphic sequence of low- to high-grade regional and contact metamorphic rocks intruded by mafic, intermediate and felsic plutonic bodies. The sequence comprises pelitic, psammitic, mafic, calc-pelitic and calc-silicate rocks.  Pelitic rocks are the m...

This paper is the fourth in a series relating the lattice vibrational properties to the thermodynamic properties of minerals. The temperature dependence of the harmonic lattice heat capacity is calculated from a model which uses only elastic, crystallographic, and spectroscopic data for the following minerals: calcite, zircon, forsterite, grossular, pyrope, almandine, spessartine, andradite, ky...