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We predict the phase diagram of CaSiO 3 perovskite, finding the tetragonal I4/mcm structure transforming to cubic Pm3m with increasing temperature. The transition temperature is 1150 K at 0 GPa, and 2450 K at 140 GPa. The c / a ratio of the tetragonal structure is 1.018 at 100 GPa and increases on compression, as does the static enthalpy difference between tetragonal and cubic structures. The elastic constants of the tetragonal phase at static conditions differ substantially from those of the cubic phase with the Voigt-Reuss-Hill shear modulus 29% less at 100 GPa. Computations are based on density functional theory in the local density and generalized gradient approximations. The phase diagram and high temperature elastic constants are computed using a mean field theory with parameters of the Landau potential determined via structurally constrained density functional theory calculations. We present a simple scheme for systematically searching for the ground state over all perovskite structures derivable from octahedral rotations within the context of symmetrypreserving relaxation, which confirms tetragonal I4/mcm as the ground state in density functional theory. We argue that the experimental x-ray diffraction pattern can be explained by the I4/mcm phase by considering the development of preferred orientation under uniaxial compression.

The left-lateral strike-slip Tirich Mir Fault, Chitral, NW Pakistan, is associated with a belt ofperidotites, metagabbros and gneisses named the Tirich Boundary Zone (TBZ), separating the Late Palaeozoic-Mesozoic units of the East Hindu Kush from the Palaeozoic successions of the Karakoram block. These rocks were metamorphosed up to upper amphibolite facies conditions, followed by a greenschist facies overprinting, and then thrust on to very low grade metasediments; they were finally intruded at shallow levels by the midCretaceous Tirich Mir pluton. Ultramafic rocks along the fault zone include well-preserved spinel lherzolites and harzburgites (Tirich Gol, Barum valley, Arkari Gol), whereas schistose serpentinites occur in the Rich Gol. Whole-rock analyses and mineral chemistry of olivine, clinopyroxene, orthopyroxene and spinel from these peridotites show a depleted signature. Microstructural and petrological features suggest a mantle origin for these ultramafic bodies, which equilibrated at temperatures ranging from 1000-1100°C. Peridotites are faulted against partially metamorphosed igneous bodies including hornblende-gabbros, hornblende cumulates and quartz-diorites. Metamorphic rocks of the TBZ, which lay south of the ultramafic-mafic complex, include quartzites, amphibolites, garnet-sillimanite (_+ kyanite + K-feldspar)-biotite gneisses and mica schists, locally displaying migmatitic textures.A sub-continental character of the peridotites indicated by low temperatures of equilibration and by the presence of a deep crustal sequence. These characters along with the absence of an ophiolitic sequence may suggest that the TBZ represents a fragmented crust-mantle boundary developed along a zone of attenuated continental crust. The TBZ is interpreted as a sheared lithospheric section of a Jurassic-Early Cretaceous orogenic complex, formed as a consequence of the accretion of the Karakoram terrane to the southern side of the Pamir belts, which were progressively accreted to the Asian margin.