Monte Carlo simulation of mixing in Ca3Fe2Ge3O12–Ca4Ge4O12 garnets and implications for the thermodynamic stability of pyrope–majorite solid solution     

Victor L. Vinograd  Bjoern Winkler  Daniel J. Wilson  Andrew Putnis  Julian D. Gale 《Physics and Chemistry of Minerals》2006,33(8-9):533-544

Static lattice energy calculations, based on empirical pair potentials, were performed for a large set of structures differing in the arrangement of octahedral cations within the garnet 2 × 2 × 2 supercell. The compositions of these structures varied between Ca₃Fe₂Ge₃O₁₂ and Ca₄Ge₄O₁₂. The energies were cluster expanded using pair and quaternary terms. The derived ordering constants were used to constrain Monte Carlo simulations of temperature-dependent mixing properties in the ranges of 1,073–3,673 K and 0–10 GPa. The free energies of mixing were calculated using the method of thermodynamic integration. The calculations predict a wide miscibility gap between Fe-rich (cubic) and Fe-pure (tetragonal) garnets consistent with recent experimental observations of Iezzi et al. (Phys Chem Miner 32:197–207, 2005). It is shown that the miscibility gap arises due to a very strong cation ordering at the Fe-pure composition, driven by the charge difference between Ca²⁺ and Ge⁴⁺ cations. The structural and thermodynamic analogies between Ca–Ge and Mg–Si systems suggest that a similar miscibility gap should exist between pyrope and Mg–Si-majorite.  相似文献   

MODIS多光谱云相态识别技术的应用研究   总被引：1，自引：1，他引：1       下载免费PDF全文

周著华白洁  刘健文纪飞  齐琳琳李玮 《应用气象学报》2005,16(5):678-684

介绍了卫星多光谱云相态识别的基本原理, 并给出了EOS/ MODIS云相态识别的流程。针对简单和复杂云场, 利用个例并结合无线电探空资料与MODI S三通道合成图肯定了多光谱云相态识别的合理性和实际效果。文中对几个特定天气系统(西南涡旋和西太平洋台风)下大面积云场相态分析的结果表明:多光谱云相态识别技术有一定应用价值, 且需要引入可见光技术来减少红外谱段对多层云覆盖和薄卷云的相态分析误差。  相似文献   

An automated strategy for calculation of phase diagram sections and retrieval of rock properties as a function of physical conditions   总被引：9，自引：0，他引：9  

J. A. D. Connolly  K. Petrini 《Journal of Metamorphic Geology》2002,20(7):697-708

We formulate an algorithm for the calculation of stable phase relations of a system with constrained bulk composition as a function of its environmental variables. The basis of this algorithm is the approximate representation of the free energy composition surfaces of solution phases by inscribed polyhedra. This representation leads to discretization of high variance phase fields into a continuous mesh of smaller polygonal fields within which the composition and physical properties of the phases are uniquely determined. The resulting phase diagram sections are useful for understanding the phase relations of complex metamorphic systems and for applications in which it is necessary to establish the variations in rock properties such as density, seismic velocities and volatile‐content through a metamorphic cycle. The algorithm has been implemented within a computer program that is general with respect to both the choice of variables and the number of components and phases possible in a system, and is independent of the structure of the equations of state used to describe the phases of the system.  相似文献   

Verification of the dualism ordering method by the canonical correspondence analysis: fish community samples     

Tadeusz Penczak  Francisco Godinho  Angelo A. Agostinho 《Limnologica》2002,32(1)

Two ordination techniques (Romaniszyn diagram, RD, and Canonical correspondence analysis, CCA) were applied to the same data set (fish assemblage composition along two Paraná river tributaries and associated environmental variables), to identify spatial community patterns and further to evaluate the performance of RD. The major patterns in these Brazilian streams were successfully revealed by both methods (i.e. clear separation of both tributaries on the basis of fish assemblage composition and environmental factors), but more complex situations may limit the application of RD in comparison with CCA.  相似文献   

Melting of β-quartz up to 2.0 GPa and thermodynamic optimization of the silica liquidus up to 6.0 GPa     

Pierre Hudon  In-Ho Jung  Don R. Baker 《Physics of the Earth and Planetary Interiors》2002,130(3-4):159-174

Melting relations of β-quartz were experimentally determined at 1.0 GPa (1900±20 °C), 1.5 GPa (2033±20 °C), and 2.0 GPa (2145±20 °C) using a new high-pressure assembly in a piston–cylinder apparatus and substantial differences were found with data previously reported. The new melting data of β-quartz were combined and optimized with all available thermodynamic, volumetric, and phase equilibria data for β-cristobalite, β-quartz and coesite to produce a P–T liquidus diagram for silica valid up to 6.0 GPa. Using the new optimized thermodynamic parameters, the invariant point β-cristobalite+β-quartz+liquid and β-quartz+coesite+liquid were determined to lie at 1687±17 °C and 0.457 GPa, and 2425±25 °C and 5.00 GPa, respectively.  相似文献   

由三元系相图计算活度的方法Ⅱ.有二元同分熔点化合物的体系          下载免费PDF全文

翟玉春  田彦文 《盐湖研究》2002,10(4):35-37

利用熔化自由能 ,由具有同分熔点二元化合物的三元系相图计算活度。计算的范围遍及三元相图的液相面、液相线、共熔线和三元低共熔点  相似文献   

Anelastic structure of the upper mantle beneath the northern Philippine Sea     

Azusa Shito  Takuo Shibutan 《Physics of the Earth and Planetary Interiors》2003,140(4):319-329

We investigated the upper mantle anelastic structure beneath the northern Philippine Sea region, including the Izu-Bonin subduction zone and the Shikoku Basin. We used regional waveform data from 69 events in the Pacific and the Philippine Sea slabs, recorded on F-net and J-array network broadband stations in western Japan. Using the S–P phase pair method, we obtained differential attenuation factors, δt^*, which represent the relative whole path Q. We conducted a tomographic inversion using 978 δt^* values to invert for a fine-scale (50–100 km) three-dimensional anelastic structure.

The results shows two high-Q regions (Q_P>1000) which are consistent with the locations of the Pacific and the Philippine Sea slabs. Also there is a low-Q (Q_P110) area extending to the deeper parts (350–400 km) of the model just beneath the old spreading center and the Kinan Seamount Chain in the Shikoku Basin. A small depth dependence of the laterally averaged Q_P was found, with values of 266 (0–250 km), 301 (250–400 km), and 413 (400–500 km).  相似文献   

Practical VTI approximations: a systematic anatomy   总被引：3，自引：0，他引：3  

Paul J. Fowler   《Journal of Applied Geophysics》2003,54(3-4):347

Transverse isotropy (TI) with a vertical symmetry axis (VTI) often provides an appropriate earth model for prestack imaging of steep-dip reflection seismic data. Exact P-wave and SV-wave phase velocities in VTI media are described by complicated equations requiring four independent parameters. Estimating appropriate multiparameter earth models can be difficult and time-consuming, so it is often useful to replace the exact VTI equations with simpler approximations requiring fewer parameters. The accuracy limits of different previously published VTI approximations are not always clear, nor is it always obvious how these different approximations relate to each other. Here I present a systematic framework for deriving a variety of useful VTI approximations. I develop first a sequence of well-defined approximations to the exact P-wave and SV-wave phase velocities. In doing so, I show how the useful but physically questionable heuristic of setting shear velocities identically to zero can be replaced with a more precise and quantifiable approximation. The key here to deriving accurate approximations is to replace the stiffness a₁₃ with an appropriate factorization in terms of velocity parameters. Two different specific parameter choices lead to the P-wave approximations of Alkhalifah (Geophysics 63 (1998) 623) and Schoenberg and de Hoop (Geophysics 65 (2000) 919), but there are actually an infinite number of reasonable parametrizations possible. Further approximations then lead to a variety of other useful phase velocity expressions, including those of Thomsen (Geophysics 51 (1986) 1954), Dellinger et al. (Journal of Seismic Exploration 2 (1993) 23), Harlan (Stanford Exploration Project Report 89 (1995) 145), and Stopin (Stopin, A., 2001. Comparison of v(θ) equations in TI medium. 9th International Workshop on Seismic Anisotropy). Each P-wave phase velocity approximation derived this way can be paired naturally with a corresponding SV-wave approximation. Each P-wave or SV-wave phase velocity approximation can then be converted into an equivalent dispersion relation in terms of horizontal and vertical slownesses. A simple heuristic substitution also allows each phase velocity approximation to be converted into an explicit group velocity approximation. From these, in turn, travel time or moveout approximations can also be derived. The group velocity and travel time approximations derived this way include ones previously used by Byun et al. (Geophysics 54 (1989) 1564), Dellinger et al. (Journal of Seismic Exploration 2 (1993) 23), Tsvankin and Thomsen (Geophysics 59 (1994) 1290), Harlan (89 (1995) 145), and Zhang and Uren (Zhang, F. and Uren, N., 2001. Approximate explicit ray velocity functions and travel times for P-waves in TI media. 71st Annual International Meeting, Society of Exploration Geophysicists, Expanded Abstracts, 106–109).  相似文献   

基于Voronoi图的空间方向关系形式化描述模型   总被引：6，自引：1，他引：6  

闫浩文  郭仁忠 《武汉大学学报(信息科学版)》2003,28(4):468-471,479

运用认知心理学信息加工的观点，建立了基于Voronoi图的空间方向关系形式化描述模型，并详细阐述了模型的逻辑结构、数据结构和空间方向的计算过程。为了验证模型的正确性，列举了该模型计算空间方向的几个例子，并总结了模型的优、缺点。  相似文献   

Computational study of tetrahedral Al–Si and octahedral Al–Mg ordering in phengite     

E. J. Palin  M. T. Dove  S. A. T. Redfern  C. I. Saniz-Díaz  W. T. Lee 《Physics and Chemistry of Minerals》2003,30(5):293-304

 As part of a wider study of the nature and origins of cation order–disorder in micas, a variety of computational techniques have been used to investigate the nature of tetrahedral and octahedral ordering in phengite, K₂ ^[6](Al₃Mg)^[4](Si₇Al)O₂₀(OH)₄. Values of the atomic exchange interaction parameters J _n used to model the energies of order–disorder were calculated. Both tetrahedral Al–Si and octahedral Al–Mg ordering were studied and hence three types of interaction parameter were necessary: for T–T, O–O and T–O interactions (where T denotes tetrahedral sites and O denotes octahedral sites). Values for the T–T and O–O interactions were taken from results on other systems, whilst we calculated new values for the T–O interactions. We have demonstrated that modelling the octahedral and tetrahedral sheets alone and independently produces different results from modelling a whole T–O–T layer, hence justifying the inclusion of the T–O interactions. Simulations of a whole T–O–T layer of phengite indicated the presence of short-range order, but no long-range order was observed. Received: 8 August 2002 / Accepted: 14 February 2003 Acknowledgements The authors are grateful to EPSRC (EJP) and the Royal Society (CIS) for financial support. Monte Carlo simulations were performed on the Mineral Physics Group's Beowulf cluster and the University of Cambridge's High Performance Computing Facility.  相似文献