Atomistic simulation of the structure and elastic properties of pyrite (FeS2) as a function of pressure

Interatomic potential parameters have been derived at simulated temperatures of 0 K and 300 K to model pyrite FeS₂. The predicted pyrite structures are within 1% of those determined experimentally, while the calculated bulk modulus is within 7%. The model is also able to simulate the properties of marcasite, even though no data for this phase were included in the fitting procedure. There is almost no difference in results obtained for pyrite using the two potential sets; however, when used to model FeS₂ marcasite, the potential fitted at 0 K performs better. The potentials have also been used to study the high-pressure behaviour of pyrite up to 44 GPa. The calculated equation of state gives good agreement with experiment and shows that the Fe–S bonds shorten more rapidly that the S–S dimer bonds. The behaviour of marcasite at high pressure is found to be similar to that of pyrite.     

Ultrahigh-pressure metamorphism in the forbidden zone: the Xugou garnet peridotite, Sulu terrane, eastern China

The Xugou garnet peridotite body of the southern Sulu ultrahigh‐pressure (UHP) terrane is enclosed in felsic gneiss, bounded by faults, and consists of harzburgite and lenses of garnet clinopyroxenite and eclogite. The peridotite is composed of variable amounts of olivine (Fo₉₁), enstatite (En_92?93), garnet (Alm_20?23Prp_53?58Knr_6?9Grs_12?18), diopside and rare chromite. The ultramafic protolith has a depleted residual mantle composition, indicated by a high‐Mg number, very low CaO, Al₂O₃ and total REE contents compared to primary mantle and other Sulu peridotites. Most garnet (Prp_44?58) clinopyroxenites are foliated. Except for rare kyanite‐bearing eclogitic bands, most eclogites contain a simple assemblage of garnet (Alm_29?34Prp_32?50Grs_15?39) + omphacite (Jd_24?36) + minor rutile. Clinopyroxenite and eclogite exhibit LREE‐depleted and LREE‐enriched patterns, respectively, but both have flat HREE patterns. Normalized La, Sm and Yb contents indicate that both eclogite and garnet clinopyroxenite formed by high‐pressure crystal accumulation (+ variable trapped melt) from melts resulting from two‐stage partial melting of a mantle source. Recrystallized textures and P–T estimates of 780–870 °C, 5–7 GPa and a metamorphic age of 231 ± 11 Ma indicate that both mafic and ultramafic protoliths experienced Triassic UHP metamorphism in the P–T forbidden zone with an extremely low thermal gradient (< 5 °C km^?1), and multistage retrograde recrystallization during exhumation. Develop of prehnite veins in clinopyroxenite, eclogite, felsic blocks and country rock gneiss, and replacements of eclogitic minerals by prehnite, albite, white mica, and K‐feldspar indicate low‐temperature metasomatism.     

Contrasting metamorphic evolution of metasedimentary rocks from the Çine and Selimiye nappes in the Anatolide belt, western Turkey

Abstract P–T conditions, mineral isograds, the relation of the latter to foliation planes and kinematic indicators are used to elucidate the tectonic nature and evolution of a shear zone in an orogen exhumed from mid‐crustal depths in western Turkey. Furthermore, we discuss whether simple monometamorphic fabrics of rock units from different nappes result from one single orogeny or are related to different orogenies. Metasedimentary rocks from the Çine and Selimiye nappes at the southern rim of the Anatolide belt of western Turkey record different metamorphic evolutions. The Eocene Selimiye shear zone separates both nappes. Metasedimentary rocks from the Çine nappe underneath the Selimiye shear zone record maximum P–T conditions of about 7 kbar and >550 °C. Metasedimentary rocks from the overlying Selimiye nappe have maximum P–T conditions of 4 kbar and c. 525 °C near the base of the nappe. Kinematic indicators in both nappes are related to movement on the Selimiye shear zone and consistently show a top‐S shear sense. Metamorphic grade in the Selimiye nappe decreases structurally upwards as indicated by mineral isograds defining the garnet‐chlorite zone at the base, the chloritoid‐biotite zone and the biotite‐chlorite zone at the top of the nappe. The mineral isograds in the Selimiye nappe run parallel to the regional S_R foliation, parallel the Selimiye shear zone and indicate that the Selimiye shear zone formed during this prograde greenschist to lower amphibolite facies metamorphic event but remained active after the peak of metamorphism. ⁴⁰Ar/³⁹Ar mica ages and the tectonometamorphic relationship with the Eocene Cyclades–Menderes thrust, which occurs above the Selimiye nappe in the study area, suggests an Eocene age of metamorphism in the Selimiye nappe. Metasedimentary rocks of the Çine nappe 20–30 km north of the Selimiye shear zone record maximum P–T conditions of 8–11 kbar and 600–650 °C. An age of about 550 Ma is indicated for amphibolite facies metamorphism and associated top‐N shear in the orthogneiss of the Çine nappe. Our study shows that simple monophase tectonometamorphic fabrics do not always indicate a simple orogenic development of a nappe stack. Preservation in some areas and complete overprinting of those fabrics in other areas apparently occur very heterogeneously.     

Permeability Estimation with the Augmented Lagrangian Method for a Nonlinear Diffusion Equation

We consider numerical identification of the piecewise constant permeability function in a nonlinear parabolic equation, with the augmented Lagrangian method. By studying this problem, we aim at also gaining some insight into the potential ability of the augmented Lagrangian method to handle permeability estimation within the full two-phase porous-media flow setting. The identification is formulated as a constrained minimization problem. The parameter estimation problem is reduced to a coupled nonlinear algebraic system, which can be solved efficiently with the conjugate gradient method. The methodology is developed and numerical experiments with the proposed method are presented.     

Tectonic controls on metamorphism, partial melting, and intrusion: timing and duration of regional metamorphism and magmatism in the Ni de Massif, Turkey

Mafic high-pressure granulite, eclogite and pyroxenite xenoliths have been collected from a Mesozoic volcaniclastic diatreme in Xinyang, near south margin of the Sino-Korean Craton (SKC). The high-pressure granulite xenoliths are mainly composed of fine-grained granoblasts of Grt+Cpx+Pl+Hbl±Kfs±Q±Ilm with relict porphyritic mineral assemblage of Grt+Cpx±Pl±Rt. P–T estimation indicates that the granoblastic assemblage crystallized at 765–890 °C and 1.25–1.59 GPa, corresponding to crustal depths of ca. 41–52 km with a geotherm of 75–80 mW/m². Calculated seismic velocities (V_p) of high-pressure granulites range from 7.04 to 7.56 km/s and densities (D) from 3.05 to 3.30 g/cm³. These high-pressure granulite xenoliths have different petrographic and geochemical features from the Archean mafic granulites. Elevated geotherm and petrographic evidence imply that the lithosphere of this craton was thermally disturbed in the Mesozoic prior to eruption of the host diatreme. These samples have sub-alkaline basaltic compositions, equivalent to olivine– and quartz–tholeiite. REE patterns are flat to variably LREE-enriched (La_N/Yb_N=0.98–9.47) without Eu anomaly (Eu/Eu*=0.95–1.11). They possess 48–127 ppm Ni and 2–20 ppm Nb with Nb/U and La/Nb ratios of 13–54 and 0.93–4.75, respectively, suggesting that these high-pressure granulites may be products of mantle-derived magma underplated and contaminated at the base of the lower crust. This study also implies that up to 10 km Mesozoic lowermost crust was delaminated prior to eruption of the Cenozoic basalts on the craton.     

Estimation of causative fault parameters of the Rudbar earthquake of June 20, 1990 from near field SH-wave data

We analyze the strong motion accelerograms recorded for the large (M_S=7.7, M_W=7.3, m_b=6.4) Rudbar earthquake of June 20, 1990. The earthquake had a complex source process. We have identified the imprints of rupture of three localized asperities on the major causative fault on the accelerograms. These asperities are interpreted to correspond to (i) the main shock that initiated the rupture process and was located in the domino block between the Kabateh and Zard Goli faults, (ii) a foreshock that occurred about 10 s earlier in the Kabateh fault and (iii) a later shock, on the western end of the Baklor fault, which terminated the bilateral rupture process at the western end. We estimate the strike, dip and slip of these causative sub-event rupture planes using the SH spectral amplitudes, based on a point source representation of sub-events and a non-linear least square formulation for inversion of the amplitude data. The results of our inversion of the near field data are comparable to other studies based on teleseismic data.     

Early formed regional antiforms and synforms that fold younger matrix schistosities: their effect on sites of mineral growth

In the metamorphic cores of many orogenic belts, large macroscopic folds in compositional layering also appear to fold one or more pervasive matrix foliations. The latter geometry suggests the folds formed relatively late in the tectonic history, after foliation development. However, microstructural analysis of four examples of such folds suggests this is not the case. The folds formed relatively early in the orogenic history and are the end product of multiple, near orthogonal, overprinting bulk shortening events. Once large macroscopic folds initiate, they may tighten further during successive periods of sub-parallel shortening, folding or reactivation of foliations that develop during intervening periods of near orthogonal shortening. Reactivation of the compositional layering defining the fold limbs causes foliation to be rotated into parallelism with the limbs.Multiple periods of porphyroblast growth accompanied the multiple phases of deformation that postdated the initial development of these folds. Some of these phases of deformation were attended by the development of large numbers of same asymmetry spiral-shaped inclusion trails in porphyroblasts on one limb of the fold and not the other, or larger numbers of opposite asymmetry spirals on the other limb, or similar numbers of the same asymmetry spirals on both limbs. Significantly, the largest disparity in numbers from limb to limb occurred for the first of these cases. For all four regional folds examined, the structural relationships that accompanied these large disparities were identical. In each case the shear sense operating on steeply dipping foliations was opposite to that required to originally develop the fold. Reactivation of the folded compositional layering was not possible for this shear sense. This favoured the development of sites of approximately coaxial shortening early during the deformation history, enhancing microfracture and promoting the growth of porphyroblasts on this limb in comparision to the other. These distributions of inclusion trail geometries from limb to limb cannot be explained by porphyroblast rotation, or folding of pre-existing rotated porphyroblasts within a shear zone, but can be explained by development of the inclusion trails synchronous with successive sub-vertical and sub-horizontal foliations.     

Palaeomagnetic evidence for Tertiary counterclockwise rotation of Adria

With the aim of obtaining Tertiary palaeomagnetic directions for the Adriatic Foreland of the Dinaric nappe system, we carried out a palaeomagnetic study on platform carbonates from stable Istria, from the northwestern and the Central Dalmatia segment of imbricated Adria. Despite the weak to very weak natural remanences of these rocks, we obtained tectonically useful palaeomagnetic directions for 25 sites from 20 localities. All exhibit westerly declinations, both before and after tilt correction. Concerning the age of the magnetizations, we conclude that five subhorizontal and magnetite bearing Eocene localities from stable Istria are likely to carry primary remanence, whereas three tilted and hematite-bearing ones were remagnetized. In the northwestern segment of imbricated Adria the cluster of the mean directions improved after tectonic correction indicating pre-tilting magnetization. In contrast, Maastrichtian–Eocene platform carbonates from Central Dalmatian were remagnetized in connection with the late Eocene–Oligocene deformation or Miocene hydrocarbon migration. Based on the appropriate site/locality means, we calculate mean palaeomagnetic directions for the above three areas and suggest an alternative interpretation of the data of Kissel et al. [J. Geophys. Res. 100 (1995) 14999] for the flysch of Central Dalmatia. The four area mean direction define a regional palaeomagnetic direction of Dec=336°, Inc=+52°, k=107, α₉₅=9°. From these data we conclude that stable Istria, in close coordination with imbricated Adria, must have rotated by 30° counterclockwise in the Tertiary, relative to Africa and stable Europe. We suggest that the latest Miocene–early Pliocene counterclockwise rotations observed in northwestern Croatia and northeastern Slovenia were driven by that of the Adriatic Foreland, i.e. the rotation of the latter took place between 6 and 4 Ma.     

Hydrochemical and isotopic characteristics of groundwater in the Souss Upstream Basin, southwestern Morocco

Heterogeneous shallow Plio-Quaternary formations of the Souss Plain represent the most important aquifer in southern High Atlas Mountains in Morocco. The present work was conducted in the Souss Upstream Basin to identify the chemical characteristics and the origin of groundwater in an aquifer under semi-arid climate. Isotopic and hydrochemical compositions combined with geological and hydrogeological data were used for this purpose. The total dissolved solids vary from 239 to 997 mg l⁻¹, and the following groundwater types are recognized: Ca²⁺–Mg²⁺–HCO₃⁻, Ca²⁺–Mg²⁺–SO₄²⁻ and Ca²⁺–Mg²⁺–Cl⁻. The groundwater is saturated and slightly supersaturated with respect to carbonate minerals and undersaturated with respect to evaporite minerals, which means that the groundwater composition is largely controlled by the dissolution of carbonate rocks known in the basin. The isotopic contents of groundwaters ranged from −8‰ to −5.2‰ for δ¹⁸O, from −52‰ to −34‰ for δD, and from 0 to 5.5 TU for tritium. The hydrogen (δD) and oxygen (δ¹⁸O) isotope signatures reveal a significant infiltration before evaporation takes place, indicating a major recharge directly from fractures in the crystalline and limestone formations of Atlas Mountains (above 800 m a.s.l.) and infiltration of surface water in the alluvial cones at the border of the Atlas basins. The very low tritium values suggest that the groundwater recharge follows a long flow path and a mixing between old and modern water is shown. However, a slight evaporation effect is noted in the southern part of the basin close to the Anti-Atlas Mountains.