内陆河高寒山区流域分布式水热耦合模型（Ⅲ）：MM5嵌套结果

利用中尺度气候模式MM5计算黑河山区流域2003年2月11日到6月30日的日降水量、2.0 m高度的日平均气温和潜热，并将其嵌套到DWHC模型中。MM5运行周期为10 d，积分步长为3 s，空间分辨率为3 km。保持DWHC模型土壤参数、植被参数、经验参数和可调参数等不变，仅对模型初始参数进行了调整，利用最近距离法（nearest）将MM5输出结果插值到1 km×1 km格点上，所计算的黑河干流出山口日平均流量与实测序列的NSE＝0.79，B＝-0.79（％），EV＝0.79，R2＝0.81。利用基于三角网格的立体插值法（cubic）所获结果与此相当，NSE＝0.79，B＝-0.65（％），EV＝0.79，R2＝0.80。这说明利用MM5 DWHC嵌套模型来模拟流域日平均流量是可行的。MM5 DWHC嵌套模型在径流模拟方面，比利用地面资料驱动结果要好。MM5 DWHC嵌套模型的计算结果表明，内陆河高寒山区流域存在明显的浅表产流特征，这与地面观测资料驱动结果一致。模型调试结果表明，MM5输出结果存在某种奇异性，且输出的非汛期降水量明显偏大。     

A distributed water–heat coupled model for mountainous watershed of an inland river basin in Northwest China (II) using meteorological and hydrological data

A distributed water–heat coupled model (DWHC) is calibrated by using daily precipitation data from 26 hydrological and meteorological stations: daily averaged air temperature data from the 11 stations and daily pan evaporation data (E601) from the 15 stations in 2000. Six tests by using different spatial interpolation methods to calculate the above daily meteorological data in each 1 km × 1 km grid, are designed to simulate the mean daily runoff generated from the research Heihe mountainous watershed in 2000. Due to spatial sparseness and asymmetry of the hydrological and meteorological stations, the results of the six tests have little differences. The interpolation method in 3-D mode considering altitude is not better than those taking no account of altitude, nor are the model results when the daily meteorological data at the two stations far from the research watershed are complemented. At last, a nearest neighbor interpolation method in 2-D mode is used to calibrate the DWHC model, in which the revised Nash-Sutcliffe Efficiency NSE, balance error B, determinate coefficient R ², root mean square error RMSE and average absolute error MAE is about 0.61, 0.08%, 0.73, 25.0 and 15.8 m³s⁻¹, respectively. However, by using the daily data in 1999 to validate the model, the NSE, B, R ², RMSE and MAE are, respectively, 0.63, −2.98%, 0.77, 34.9 and 20.3 m³s⁻¹. The reason that the model result is not favorable is mainly because of the lack of detailed soil information, meteorological data and vegetation data; even worse, the basic equations for runoff generation processes are mainly derived from the research results in other regions and meanwhile, its flow concentration method should be improved too. The water balance of the research watershed in 2000 is also discussed in this paper. Though the runoff simulation results are not favorable, the estimated evapotranspiration and runoff components are in accordance with the usual knowledge qualitatively, parts of which meet with the field measurements. According to the model results, the runoff is mainly generated from the land surfaces and shallow soil layers in this cold mountainous watershed. The alpine meadow has evident water conservation function based on the model results, field investigation and field observation results. The DWHC model also reproduces the formation processes of the thick-layered ground ice to some extent, though it is suppositional due to lack of detailed soil, vegetation and meteorological information.     

A distributed water-heat coupled model for mountainous watershed of an inland river basin of Northwest China (I) model structure and equations

It is absolutely necessary to quantify the hydrological processes in earth surface by numerical models in the cold regions where although most Chinese large rivers acquire their headstreams, due to global warming, its glacier, permafrost and snow cover have degraded seriously in the recent 50 years. Especially in an arid inland river basin, where the main water resources come from mountainous watershed, it becomes an urgent case. However, frozen ground’s impact to water cycle is little considered in the distributed hydrological models for a watershed. Took Heihe mountainous watershed with an area of 10,009 km², as an example, the authors designed a distributed heat-water coupled (DWHC) model by referring to SHAW and COUP. The DWHC model includes meteorological variable interception model, vegetation interception model, snow and glacier melting model, soil water-heat coupled model, evapotransporation model, runoff generation model, infiltration model and flow concentration model. With 1 km DTM grids in daily scale, the DWHC model describes the basic hydrological processes in the research watershed, with 3∼5 soil layers for each of the 18 soil types, 9 vegetation types and 11 landuse types, according to the field measurements, remote sensing data and some previous research results. The model can compute the continuous equation of heat and water flow in the soil and can estimate them continuously, by numerical methods or by some empirical formula, which depends on freezing soil status. However, the model still has some conceptual parameters, and need to be improved in the future. This paper describes only the model structure and basic equations, whereas in the next papers, the model calibration results using the data measured at meteorological stations, together with Mesoscale Model version 5 (MM5) outputs, will be further introduced.     

内陆河高寒山区流域分布式水热耦合模型（Ⅰ）：模型原理

在全球变暖的背景下，我国多数大江大河源区存在冰川退缩、雪线上升以及多年冻土和季节冻土明显退化等现象，并由此造成河源区产流量减少以及生态环境恶化等诸多问题，这在内陆河山区流域体现的较为明显，但目前分布式水文模型中很少涉及冻土水热耦合问题。文章以黑河干流山区流域为例，构建了一个内陆河高寒山区流域分布式水热耦合模型（DWHC）。模型基于土壤水热连续性方程将流域产流、入渗和蒸散发过程融合起来，在植被截留、入渗、产流和蒸散发计算方面也有所改进和创新，部分模块具有多个可选择方案。模型设计了与中尺度大气模式MM5的嵌套接口，也可以用地面气象资料驱动。模型在1 km×1 km网格基础上，以日为时间步长，将流域土壤分为18类，土壤剖面分为3～5层不等，流域植被概化为9类。模型只需要土壤初始含水量、初始地温和常规气象资料，以及土壤和植被物理参数，就能够连续演算各层土壤的温度、液态含水量、固态含水量、感热传导、潜热变化、水势梯度、导水率以及水分入渗和毛细上升量等水文循环要素。主要介绍了模型的基本原理和构建思路，有关模型的地面资料驱动结果和与MM5嵌套结果部分，参见后续文章(Ⅱ)、(Ⅲ)。     

内陆河高寒山区流域分布式水热耦合模型（Ⅱ）：地面资料驱动结果

以黑河出山日平均流量作为对比，利用26个降水站点、11个气温站点和14个潜在蒸发站点2000年日资料，模型设计了6套气象因子空间分布方案，进行数值模拟试验，结果表明，在黑河流域现有观测站点的情况下，利用各种空间插值方法所得结果基本相当，考虑地面高程的三维插值与不考虑地面高程的二维插值结果相差不大，补充距离研究区较远的站点观测资料，模型结果反而变差。最终模型采用基于二维算法的最近距离法（nearest），利用2000年资料校正模型，计算与实测黑河日出山平均流量序列的效率系数为0.6101，平衡误差为0.0808％。以1999年资料验证模型，效率系数和平衡误差分别为0.6270和-2.9824％。模型基于水热连续方程模拟了黑河山区流域水热交换和耦合过程，探讨了流域的水量平衡，分析了水量平衡因子的时空分布，其模拟结果表明，内陆河高寒山区流域主要为浅表产流，高山草甸具有拦蓄降水和水源涵养作用，并反映了高山地区浅表土壤地下厚层冰的聚集过程。各种模型结果与本区野外实际调查结果基本一致，也符合当前对寒区流域水文循环过程的定性认识。     

疏勒河上游径流组分及其变化特征定量模拟

气候变化背景下,西北干旱区内陆河流域的水文过程发生显著变化,制约着地区经济社会和生态建设的稳定发展。定量分析和评估高寒山区径流的变化,有助于加强西北地区水资源的规划管理,实现水资源的可持续利用,保障区域水安全。选取位于青藏高原东北边缘、祁连山西段的疏勒河上游作为研究区,利用包含冰雪消融模块的寒区水文模型分布式SPHY模型（Spatial Processes inHydrology model）对流域的径流过程进行定量模拟,根据模拟结果分析了疏勒河上游近45 a径流组成及径流与各组分的变化特征。结果表明：（1）率定期日径流和月径流模拟的Nash效率系数分别为0.62和0.86,验证期达到0.79和0.95,模拟的月径流与实测月径流过程基本一致;（2）径流由四部分组成,冰川径流占总径流的年平均比例为30.5%,融雪径流的占比为12.9%,降雨径流的占比为13.5%,基流的占比为43.1%;（3）由于气温升高、降水增多,冰川径流与降雨径流均呈增加的趋势,平均增加幅度分别为4.66×10⁶ m³·a^-1和2.46×10⁶ m³·a^-1,融雪径流呈减少的趋势,平均减少幅度为1.01×10⁶ m³·a^-1;（4）近45 a年径流增加了69.6%,冰川融水对流域径流增加的贡献率达到48%,非冰川区降水增加的贡献率达到52%。     

The thermal expansion of ScAlO3 — A silicate perovskite analogue

The crystal structure of ScAlO₃ has been refined at temperatures up to 1100° C on the basis of x-ray powder diffraction data. The thermal expansion is adequately described by a Grüneisen-Debye model with the elastic Debye temperature and an effective Grüneisen parameter of 1.6. The volumetric thermal expansion of 3.0% between 10 and 1100° C, corresponding to a mean thermal expansion coefficient of 2.7 × 10⁻⁵ K⁻¹, is entirely attributable to the expansion of the AlO₆ octahedra. The interoctahedral angles, though not fixed by symmetry, do not vary significantly with temperature —indicating that the expansivities of the constituent AlO₆ and distorted ScO₈ polyhedra are well matched. Similar considerations of polyhedral expansivity suggest thermal expansion coefficients of ∼2 × 10⁻⁵K⁻¹ for cubic CaSiO₃ perovskite and a value between 2 × 10⁻⁵ K⁻¹ and 4 × 10⁻⁵ K⁻¹ for MgSiO₃ perovskite. The lower value is consistent with the reconnaissance measurements for Mg_0.9Fe_0.1SiO₃ (Knittle et al. 1986) below 350° C, with low-temperature measurements of single-crystal MgSiO₃ (Ross and Hazen 1989), and with the results of some recent calculations. The markedly greater expansivity ∼4 × 10⁻⁵ K⁻¹ measured at higher temperatures (350–570° C) by Knittle et al. is inconsistent with the simple Grüneisen-Debye quasiharmonic model and may reflect the marginal metastability of the orthorhombic perovskite phase. Under these circumstances, extrapolation of the measured expansivity is hazardous and may result in the under-estimation of lower mantle densities and the drawing of inappropriate inferences concerning the need for chemical stratification of the Earth's mantle.     

The effect of a surface data assimilation technique and the traditional four-dimensional data assimilation on the simulation of a monsoon depression over India using a mesoscale model

The objective of this study is to investigate the impact of a surface data assimilation (SDA) technique, together with the traditional four-dimensional data assimilation (FDDA), on the simulation of a monsoon depression that formed over India during the field phase of the 1999 Bay of Bengal Monsoon Experiment (BOBMEX). The SDA uses the analyzed surface data to continuously assimilate the surface layer temperature as well as the water vapor mixing ratio in the mesoscale model. The depression for the greater part of this study was offshore and since successful application of the SDA would require surface information, a method of estimating surface temperature and surface humidity using NOAA-TOVS satellites was used. Three sets of numerical experiments were performed using a coupled mesoscale model. The first set, called CONTROL, uses the NCEP (National Center for Environmental Prediction) reanalysis for the initial and lateral boundary conditions in the MM5 simulation. The second and the third sets implemented the SDA of temperature and moisture together with the traditional FDDA scheme available in the MM5 model. The second set of MM5 simulation implemented the SDA scheme only over the land areas, and the third set extended the SDA technique over land as well as sea. Both the second and third sets of the MM5 simulation used the NOAA-TOVS and QuikSCAT satellite and conventional upper air and surface meteorological data to provide an improved analysis. The results of the three sets of MM5 simulations are compared with one another and with the analysis and the BOBMEX 1999 buoy, ship, and radiosonde observations. The predicted sea level pressure of both the model runs with assimilation resembles the analysis closely and also captures the large-scale structure of the monsoon depression well. The central sea level pressures of the depression for both the model runs with assimilation were 2–4 hPa lower than the CONTROL. The results of both the model runs with assimilation indicate a larger spatial area as well as increased rainfall amounts over the coastal regions after landfall compared with the CONTROL. The impact of FDDA and SDA, the latter over land, resulted in reduced errors of the following: 1.45 K in temperature, 0.39 m s⁻¹ in wind speed, and 14° in wind direction compared with the BOBMEX buoy observation, and 1.43 m s⁻¹ in wind speed, 43° in wind direction, and 0.75% in relative humidity compared with the CONTROL. The impact of SDA over land and sea compared with SDA over land only showed a further marginal reduction of errors: 0.23 K in air temperature (BOBMEX buoy) and 1.33 m s⁻¹ in wind speed simulations.     

Estimation of urban mixed layer height in Zanjan using LIDAR observations and numerical modeling

Air pollution predictions often require the height of atmospheric mixed layer in time especially in big cities. Here, the variation of the height of this layer is estimated from direct measurements and also from a numerical forecast model with a high resolution boundary layer scheme. The height of the daytime mixed layer for the city of Zanjan (48.5°N, 36.7°E, 1700m above sea level) is measured using a LIDAR (532 nm) system, which works based on aerosols scattering of laser light. The mixed layer height (z _i ) for Zanjan city, well above mean sea level compared to other major cities in the world, is found to be between 1.4 km typically in spring and 2.2 km in summer, for synoptic calm conditions. Also, the MM5 forecast model with a proper boundary layer scheme (MRF) is used to estimate z _i which shows rather good agreement with direct observations using the LIDAR system. The entrainment zone of the mixed layer was also found to undergo some occasional temporal growth that may be attributed to shear instability that led to more mixed layer growth.     

High-temperature study and thermal expansion of phlogopite

 Unit-cell dimensions of a natural phlogopite from Pargas, Finland, have been determined in the temperature interval of 27–1050 °C by X-ray powder diffraction technique. Expansion rates vary discontinuously with temperature with a break at 412 °C. Below this temperature, the linear expansions (α) for a, b and c axis lengths are 3.74 × 10⁻⁵ K⁻¹, 1.09 × 10⁻⁵ K⁻¹, and 1.19 × 10⁻⁵ K⁻¹, respectively, and above that they are 0.86 × 10⁻⁵ K⁻¹, 0.80 × 10⁻⁵ K⁻¹, and 1.93 × 10⁻⁵ K⁻¹. The volume thermal expansion coefficients are 6.26 × 10⁻⁵ K⁻¹ and 3.71 × 10⁻⁵ K⁻¹ for low-temperature and high-temperature intervals, respectively. The observed kink in the rate of thermal expansions with temperature could be due to the different mode of structural changes. Thermogravimetric analysis of the sample indicates the oxidation of iron in the temperature range of 500–600 °C and dehydroxylation as well as decomposition of phlogopite in the temperature range of 900–1200 °C. Received: 8 September 1998 / Accepted: 28 February 2000     

Physicochemical Conditions of Differential Mineralization of Au and As in Gold Deposits,Southwest Guizhou Province,China

The conditions under which gold and arsenic are enriched separately during mineralization in gold deposits in southwestern Guizhou Province were described and the thermodynamic calculations gave: 200–150°C at 400 × 10⁻⁶ -300 × 10⁶ Pa (corresponding to a depth between 1.6 km and 1.2 km); lgf o₂,−40 to -35 Pa; lgf s₂, -20 to−16 Pa; pH 5.0 -4.2 and Eh -0.53 V. This project was jointly supported by the National Natural Science Foundation of China and the Open Lab. of Ore Deposit Geochemistry, Institute of Geochemistry, Chinese Academy of Sciences.     

Fluid Inclusion Studies of Gold Deposits in the Gezhen Shear Zone,Hainan Province,China

The Tuwaishan, Baoban, Erjia, Bumo and other gold deposits in western Hainan occur in Precambrian metamorphic clastic rocks and are structurally controlled by the Gezhen shear zone. Fluid inclusion studies have been carried out of the gold deposits mentioned above. The homogenization temperatures of the whole fluid inclusion population range from 140°C to 370°C, indicating that gold was precipitated mainly at 240–250°C. The salinities are within the range of 2.0–9.2 wt% NaCl equiv. and the pressure of formation of the deposits was estimated at about 270×10⁵−500×10⁵Pa, corresponding to a depth of about 1.1–2.0 km under lithostatic confinement. Chemical studies show that the ore fluid is of the Na⁺(K⁺)-Ca²⁺-Cl⁻(F⁻) type. Theδ ¹⁸O andδD values of the fluid vary from −2.7‰- +4.4‰ and −50‰–−87‰ Evidence developed from fluid inclusions and geological setting indicates that the ore fluid was a mixture of magmatic and meteoric-hydrothermal waters. Changes in chemical composition andδ ¹⁸O andδD of fluid inclusions from one ore field to another seem to be related with regional tectonism, metamorphism and magmatism.     

3-D GRACE gravity model for the 2011 Japan earthquake

The GRACE mission has contributed to the seismic characterization of major earthquakes in offshore regions of the world. Here, we isolate satellite gravity signal (μGal range) for the Japan Earthquake of 2011 using a difference method. Contrary to the existing gravity models, we propose a unit vertical pyramid based five-layer 3-D thrust fault model, which extends to the hypocenter and honors the ocean water layer and sea floor upheaval also. Our model partly uses existing seismological information (hypocenter depth of 32 km, rupture length of 300 km and vertical slip of 4 m), provides a snapshot of episodic subduction of the Pacific Plate below the Atlantic Plate and its gravity response closely matches the observed gravity (RMS error of 3.4012×10^?13μGal), fully accounting for co-seismic mass redistribution including sea surface deformation. Our inferred rupture length, rupture velocity, average seismic moment magnitude and momentum, respectively, are 300 km, 4.49 km/s, 1.152×10²¹?1.8816×10²¹ N m and 2.319×10⁶ GNs, which fairly agree with the literature. Further, our model inferred momentum at the sea floor corresponds to an area pulse that led to Tsunami generation.     

An analytical source function for a coupled hybrid wave model

An analytical form for the source function is formulated by comparing the fetch-limited approximation of the Ocean Wave Transport equation and the empirical equation for the fetch-dependent wave forecast nomograms. The source function thus generated has been utilised in the numerical model based on Toba’s formulation of wave transport equation and tested for the seas around the Indian subcontinent (5°S to 25°N latitude; 45°E to 100°E longitude). The grid averaged hindcast wave heights are found to be moderately matching with the GEOSAT altimeter measured significant wave heights of the 1987–1989 period, particularly for waves higher than 1 meter.     

Element Abundances of China‘s Continental Crust and Its Sedimentary Layer and Upper Continental Crust

China’s continental crust (CCC) has an average thickness of 47km, with the upper continental crust (CUCC) being 31 km and the sedimentary layer(CSL) 5 km in thickness. The CCC, CUCC and CSL measure 12.437 × 10⁻¹⁷, 8.005 × 10⁻¹⁷ and 1.146 × 10¹⁷ metric tons in mass, respectively. The mass ratio of the upper continental crust to the lower one is 1.8:1. The element abundances were calculated for the CCC, CUCC and CSL respectively in terms of the chemical compositions of 2246 samples of various types and some complementary trace element data. The total abundance of 13 major elements accounts for 99.6% of the CCC mass while the other minor elements only account for 0.4%. REE characteristics, the abundance ratios of element pairs and the amounts of ore-forming elements are also discussed in the present paper.     

Coupling a glacier melt model to the Variable Infiltration Capacity (VIC) model for hydrological modeling in north-western China

For the sustainable utilization of rivers in the mid and downstream regions, it is essential that land surface hydrological processes are quantified in high cold mountains regions, as it is in these regions where most of the larger rivers in China acquire their headstreams. Glaciers are one of the most important water resources of north-west China. However, they are seldom explicitly considered within hydrological models, and climate-change effects on glaciers, permafrost and snow cover will have increasingly important consequences for runoff. In this study, an energy-balance ice-melt model was integrated within the Variable Infiltration Capacity (VIC) macroscale hydrological model. The extended VIC model was applied to simulate the hydrological processes in the Aksu River basin, a large mountainous and glaciered catchment in north-west China. The runoff components and their response to climate change were analyzed based on the simulated and observed data. The model showed an acceptable performance, and achieved an efficiency coefficient R ² ≈ 0.8 for the complete simulation period. The results indicate that a large proportion of the catchment runoff is derived from ice meltwater and snowmelt water. In addition, over the last 38 years, rising temperature caused an extension in the snow/ice melting period and a reduction in the seasonality signal of runoff. Due to teh increased precipitation runoff, the Aksu catchment annual runoff had a positive trend, increasing by about 40.00 × 10⁶ m³ per year, or 25.7 %.     

Crystallographic preferred orientation and microstructure of experimentally deformed Braubach galena ore with emphasis on the relation to diffusional processes

Sample cylinders of two galena ore hand specimens from Braubach, Germany were axially shortened in the strain rate range 5 × 10⁻⁵ s⁻¹–5 × 10⁻⁷ s⁻¹ at a confining pressure of 200 (300) MPa and at temperatures of 20 °C–600 °C. Neutron diffraction analyses of the crystallographic preferred orientation (texture) were carried out before and after experimental deformation on the same sample cylinder. Up to a deformation temperature of 300 °C and a strain rate of 5 × 10⁻⁶ s⁻¹ a more or less complete <110> fiber texture develops, the strength of the fiber texture only depending on strain and the strength of the original preferred orientation. At slower strain rate and higher temperature, there is a distinct decrease of the fiber texture development. Diffusional mass transfer starts to become a significant deformation mechanism. Deformation at 500 °C changes the original texture only slightly, which indicates a rapid increase of importance of diffusional flow processes. The alteration of the accompanying sulfosalts indicates that the temperature is high enough for the movement of atoms. The microstructure only reveals remarkable deformation structures at higher strains and in areas of locally higher stresses. Received: 10 June 1997 / Accepted: 14 May 1998     

Numerical simulations to assess thermal potential at Tauranga low-temperature geothermal system,New Zealand

Tauranga low-temperature geothermal system (New Zealand) has been used for the last 40 years for direct uses including space heating, bathing and greenhouses. Warm-water springs in the area are between 22 and 39 °C, with well temperatures up to 67 °C at 750 m depth. A heat and fluid flow model of the system is used to determine reservoir properties and assess thermal potential. The model covers 130 km by 70 km to 2 km depth, and was calibrated against temperatures measured in 17 wells. Modelling shows that to maintain the observed primarily conductive heat flow regime, bulk permeability is ≤2.5?×?10^?14 m² in sedimentary cover and ≤1?×?10^?16 m² in the underlying volcanic rocks. The preferred model (R ²?=?0.9) corresponds to thermal conductivities of 1.25 and 1.8 W/m² for sedimentary and volcanic rocks, respectively, and maximum heat flux of 350 mW/m². The total surface heat flow is 258 MW over 2,200 km². Heat flux is highest under Tauranga City, which may be related to inferred geology. Model simulations give insights into rock properties and the dynamics of heat flow in this low-temperature geothermal system, and provide a basis to estimate the effects of extracting hot fluid.     

Low T heat capacity measurements and new entropy data for titanite (sphene): implications for thermobarometry of high-pressure rocks

The accepted standard state entropy of titanite (sphene) has been questioned in several recent studies, which suggested a revision from the literature value 129.3 ± 0.8 J/mol K to values in the range of 110–120 J/mol K. The heat capacity of titanite was therefore re-measured with a PPMS in the range 5 to 300 K and the standard entropy of titanite was calculated as 127.2 ± 0.2 J/mol K, much closer to the original data than the suggested revisions. Volume parameters for a modified Murgnahan equation of state: V _P,T  = V ₂₉₈° × [1 + a°(T − 298) − 20a°(T − 298)] × [1 – 4P/(K ₂₉₈ × (1 – 1.5 × 10⁻⁴ [T − 298]) + 4P)]^1/4 were fit to recent unit cell determinations at elevated pressures and temperatures, yielding the constants V ₂₉₈° = 5.568 J/bar, a° = 3.1 × 10⁻⁵ K⁻¹, and K = 1,100 kbar. The standard Gibbs free energy of formation of titanite, −2456.2 kJ/mol (∆H°_f = −2598.4 kJ/mol) was calculated from the new entropy and volume data combined with data from experimental reversals on the reaction, titanite + kyanite = anorthite + rutile. This value is 4–11 kJ/mol less negative than that obtained from experimental determinations of the enthalpy of formation, and it is slightly more negative than values given in internally consistent databases. The displacement of most calculated phase equilibria involving titanite is not large except for reactions with small ∆S. Re-calculated baric estimates for several metamorphic suites yield pressure differences on the order of 2 kbar in eclogites and 10 kbar for ultra-high pressure titanite-bearing assemblages.     

Structural thermal behavior of paragonite and its dehydroxylate: a high-temperature single-crystal study

 The lattice constants of paragonite-2M₁, NaAl₂(AlSi₃)O₁₀(OH)₂, were determined to 800 °C by the single-crystal diffraction method. Mean thermal expansion coefficients, in the range 25–600 °C, were: α_a = 1.51(8) × 10⁻⁵, α_b = 1.94(6) × 10⁻⁵, α_c = 2.15(7) ×  10⁻⁵ °C⁻¹, and α_V = 5.9(2) × 10⁻⁵ °C⁻¹. At T higher than 600 °C, cell parameters showed a change in expansion rate due to a dehydroxylation process. The structural refinements of natural paragonite, carried out at 25, 210, 450 and 600 °C, before dehydroxylation, showed that the larger thermal expansion along the c parameter was mainly due to interlayer thickness dilatation. In the 25–600 °C range, Si,Al tetrahedra remained quite unchanged, whereas the other polyhedra expanded linearly with expansion rate proportional to their volume. The polyhedron around the interlayer cation Na became more regular with temperature. Tetrahedral rotation angle α changed from 16.2 to 12.9°. The structure of the new phase, nominally NaAl₂ (AlSi₃)O₁₁, obtained as a consequence of dehydroxylation, had a cell volume 4.2% larger than that of paragonite. It was refined at room temperature and its expansion coefficients determined in the range 25–800 °C. The most significant structural difference from paragonite was the presence of Al in fivefold coordination, according to a distorted trigonal bipyramid. Results confirm the structural effects of the dehydration mechanism of micas and dioctahedral 2:1 layer silicates. By combining thermal expansion and compressibility data, the following approximate equation of state in the PTV space was obtained for paragonite: V/V ₀ = 1 + 5.9(2) × 10⁻⁵ T(°C) − 0.00153(4) P(kbar). Received: 12 July 1999 / Revised, accepted: 7 December 1999