Depths of Partial Crystallization of H2O-bearing MORB: Phase Equilibria Simulations of Basalts at the MAR near Ascension Island (7 11{degrees}S)     

Almeev  Renat; Holtz  Francois; Koepke  Jurgen; Haase  Karsten; Devey  Colin 《Journal of Petrology》2008,49(1):25-45

Phase equilibria simulations were performed on naturally quenchedbasaltic glasses to determine crystallization conditions priorto eruption of magmas at the Mid-Atlantic Ridge (MAR) east ofAscension Island (7–11°S). The results indicate thatmid-ocean ridge basalt (MORB) magmas beneath different segmentsof the MAR have crystallized over a wide range of pressures(100–900 MPa). However, each segment seems to have a specificcrystallization history. Nearly isobaric crystallization conditions(100–300 MPa) were obtained for the geochemically enrichedMORB magmas of the central segments, whereas normal (N)-MORBmagmas of the bounding segments are characterized by polybariccrystallization conditions (200–900 MPa). In addition,our results demonstrate close to anhydrous crystallization conditionsof N-MORBs, whereas geochemically enriched MORBs were successfullymodeled in the presence of 0·4–1 wt% H₂O in theparental melts. These estimates are in agreement with direct(Fourier transform IR) measurements of H₂O abundances in basalticglasses and melt inclusions for selected samples. Water contentsdetermined in the parental melts are in the range 0·04–0·09and 0·30–0·55 wt% H₂O for depleted and enrichedMORBs, respectively. Our results are in general agreement (within±200 MPa) with previous approaches used to evaluate pressureestimates in MORB. However, the determination of pre-eruptiveconditions of MORBs, including temperature and water contentin addition to pressure, requires the improvement of magma crystallizationmodels to simulate liquid lines of descent in the presence ofsmall amounts of water. KEY WORDS: MORB; Mid-Atlantic Ridge; depth of crystallization; water abundances; phase equilibria calculations; cotectic crystallization; pressure estimates; polybaric fractionation  相似文献   

Defect properties of albite     

Stephan Lowitzer  Dan J. Wilson  Björn Winkler  Victor Milman  Julian D. Gale 《Physics and Chemistry of Minerals》2008,35(3):129-135

Knowledge of the defect properties of Lunar and Mercurian minerals has recently become important, with the advent of models which attempt to explain the formation of the thin exosphere of these celestial bodies. Here, we have calculated the formation energies of sodium and oxygen vacancies in the mineral albite (NaAlSi₃O₈), as well as the Schottky defect energy for the removal of a Na₂O unit. We have employed both the supercell and Mott–Littleton approaches, using Kohn–Sham density functional theory and classical interatomic potential methods. As well as reporting the defect energies and structures, we comment upon the relative merits of the methods used.  相似文献   

对一种振冲碎石桩复合地基沉降计算方法——Priebe法的改进     

黄小军  陈晨  边立杰 《岩土工程技术》2008,22(3):145-147,151

通过对经典的Priebe沉降计算法分析,以及面积置换率的变化对桩体压缩性假设作了改进;对桩土重度差异及承受荷载时应力和变形与深度的关系作了分析,归纳出相应的数学计算公式,用工程实例进行了验证。得到的结果表明改进是合理、适用的,可为今后的设计和施工提供参考。  相似文献   

矿物O同位素地球化学理论     

郑永飞 《地球学报》1997,18(Z1):248-250

应用增量方法不仅能够从理论上准确计算所有固体矿物的O同位素分馏系数，而且能够定量预测；（1）热力学平衡条件下共生矿物之间的18O富集顺序；（2）岩石化学成分与O同位素组成之间的关系；（3）矿物结构变化对O同位素组成的影响；（4）同质多相转变和矿物反应中的氧同位素继承性。本文对这些规律性预测进行了概要性介绍，并给出实例予以说明。  相似文献   

冀北张麻井铀钼矿床黄铁矿化蚀变岩地球化学迁移特征及与成矿关系亲缘性的讨论     

宋凯  巫建华  郭恒飞  郭国林 《高校地质学报》1997,25(3):352

张麻井铀钼矿床是中国北方最大的与火山岩有关的热液铀矿床，围岩蚀变广泛发育，其中黄铁矿化在该矿床分布虽 较为局限，但是与铀钼成矿关系密切。为了研究黄铁矿化蚀变与铀、钼成矿的亲缘关系，文章对张麻井的黄铁矿化蚀变岩 进行主、微量元素分析，并选择Yb作为不活动组分，使用质量平衡迁移计算方法， 利用Grant公式对其组分迁移进行定量 计算。岩石地球化学特征显示，黄铁矿化蚀变岩的TFeO含量极高，介于11.24%~24.57%之间(平均18.45%)，其中Fe2O3含量 10.78%~25.25% （平均18.64%）、FeO含量1.43%~1.90% （平均1.69%），Fe2O3/FeO比值平均为10.99，有可能受到后期氧 化。黄铁矿化蚀变岩在Isocon图解上等浓度线斜率小于1，表明整体发生了组分的带入，带入的主要组分为大量的TFeO （131倍），成矿元素Mo（884倍）、Pb（11倍）、U（4.9倍）、V（2.8倍）、Ta（0.44倍）、Cu（0.64倍），碱金属Na2O（0.45 倍），以及Cd（424倍）、Bi（13倍） 等；带出的主要组分有碱金属Li（-0.73）、K2O（-0.17），成矿元素Zn（-0.38）、Cr （-0.37），以及Eu（-0.58）、Sc（-0.25） 等。其中SiO2略微减少（-0.03），带入的Mo含量远大于U的含量，据此认为黄铁 矿化与钼成矿关系更为密切。  相似文献   

Role of buffer layer in electronic structures of iron phthalocyanine molecules on Au(111)     

孙家涛  潘理达  胡昊  杜世萱  高鸿钧 《海洋学报(英文版)》2010,29(9)

We investigate the electronic structures of one and two monolayer iron phthalocyanine (FePc) molecules on Au(111) surfaces. The first monolayer FePc is lying flat on the Au(111) substrate, and the second monolayer FePc is tilted at ～15° relative to the substrate plane along the nearest neighbour [101^-] direction with a lobe downward to the central hole of the unit cell in the first layer. The structural information obtained by first-principles calculations is in agreement with the experiment results. Furthermore, it is demonstrated that the electronic structures of FePc molecules in one-monolayer FePc/Au(111) system are perturbed significantly, while the electronic structures of FePc molecules in the second monolayer in two-monolayer FePc/Au(111) system remain almost unchanged due to the screening of the buffer layer on Au(111).  相似文献   

A comparison of two avalanche-models with exemplary avalanches of Tyrol and Switzerland and the effects to hazard zoning     

Christian Weiler 《Surveys in Geophysics》1995,16(5-6):671-679

For the purposes of a thesis at the Institute of avalanche and torrent control at the university of agriculture in Vienna a comparison of two avalanche-models, a hydraulic one from Voellmy/Salm/Gubler and a statistical one from Laatsch/Zenke/Dankerl with exemplary exactly known avalanches of Tyrol and Switzerland was started in 1993. The result of this work was that both models failed by the calculation of avalanches with high recurrence intervals (over 300 years). For the calculation of avalanches with recurrence intervals under 300 years the results of both models are regular. The conclusion is that a combination of two models i.e. a hydraulic one improved by statistical calculations will be the best.  相似文献   

<Superscript>57</Superscript>Fe Mössbauer spectroscopy,X-ray single-crystal diffractometry,and electronic structure calculations on natural alexandrite     

Sven-Ulf Weber  Michael Grodzicki  Werner Lottermoser  Günther J. Redhammer  Gerold Tippelt  Johann Ponahlo  Georg Amthauer 《Physics and Chemistry of Minerals》2007,34(7):507-515

Natural alexandrite Al₂BeO₄:Cr from Malyshevo near Terem Tschanka, Sverdlovsk, Ural, Russia, has been characterized by ⁵⁷Fe Mössbauer spectroscopy, electron microprobe, X-ray single-crystal diffractometry and by electronic structure calculations in order to determine oxidation state and location of iron. The sample contains 0.3 wt% of total iron oxide. The ⁵⁷Fe Mössbauer spectrum can be resolved into three doublets. Two of them with hyperfine parameters typical for octahedrally coordinated high-spin Fe³⁺ and Fe²⁺, respectively, are assigned to iron substituting for Al in the octahedral M2-site. The third doublet is attributed to Fe³⁺ in hematite. Electronic structure calculations in the local spin density approximation are in reasonable agreement with experimental data provided that expansion and/or distortion of the coordination octahedra are presumed upon iron substitution. The calculated hyperfine parameters of Fe³⁺ are almost identical for the M1 and M2 positions, but the calculated ligand-field splitting is by far too large for high-spin Fe³⁺ on M1.  相似文献   

<Superscript>57</Superscript>Fe Mössbauer measurements and electronic structure calculations on natural lawsonites     

S.-U. Weber  M. Grodzicki  C. A. Geiger  W. Lottermoser  G. Tippelt  G. J. Redhammer  M. Bernroider  G. Amthauer 《Physics and Chemistry of Minerals》2007,34(1):1-9

Three natural lawsonites from Syke Rock, Mendocino Co., Reed Ranch, Marin Co., and Blake Gardens, Sonoma Co., all from the Coast Range Region in California, were studied by ⁵⁷Fe Mössbauer spectroscopy, electron microprobe analysis, and X-ray powder diffraction. The samples contain about 0.6, 1.0, and 1.4 wt% of total iron oxide, respectively. ⁵⁷Fe Mössbauer spectra are consistent with the assumption that high-spin Fe³⁺ substitutes for Al in the octahedrally coordinated site. The Mössbauer spectrum of lawsonite from Syke Rock exhibits a second doublet with ⁵⁷Fe hyperfine parameters typical for octahedrally coordinated high-spin Fe²⁺. Electronic structure calculations in the local spin density approximation yield quadrupole splittings for Fe³⁺ in quantitative agreement with experiment indicating, however, that substitution of Al by Fe³⁺ must be accompanied by local distortion around the octahedral site. Model calculations also reproduce the room temperature hyperfine parameters of ferrous high-spin iron assuming the substitution of Ca by Fe²⁺. However, it cannot be excluded that Fe²⁺ may occupy a more asymmetric site within the microstructural cavity occupied by Ca and a H₂O molecule.  相似文献   

Calculation of the UV Absorption Spectra of As(III) Oxo- and Thio- Acids and Anions in Aqueous Solution and of PF3 in the Gas-phase     

J. A. Tossell 《Aquatic Geochemistry》2001,7(4):239-254

Changes in the UV spectra of As(OH)₃ solutions with variations in pH and temperature have recently been used to determine the temperature dependence of the pK_a of the acid. In previous studies I used quantum mechanical techniques to study changes in structure and vibrational spectra as a function of pH for arsenites and thioarsenites. I previously calculated UV spectra for ``molecular' minerals, like realgar As₄S₄. Here I use a number of different quantum mechanical methods, both Hartree-Fock and density functional theory based, to calculate the UV spectra for both a related simple well-characterized gas-phase molecule PF₃ and for As(OH)₃ and As(SH)₃ and their conjugate anions and some neutral and anionic oligomers in aqueous solution. For the monomeric species small numbers of water molecules have been explicitly included, in a supermolecule or microsolvation approach. I find that UV absorption energies accurate to a few tenths of an eV can be obtained both for gas- phase PF₃ and for neutral arsenious acid in aqueous solution, for which the UV absorption maximum is calculated to occur around 6.5 eV, consistent with experiment. Accurate calculation of the UV energies for arsenite anions in aqueous solution is much more difficult, since basis set size and solvation effects are considerably larger than for the neutral molecules, but fairly reliable results can still be obtained. Deprotonation is found to reduce the lowest calculated UV transition energy by about half an eV. Oligomerization also reduces the lowest calculated UV energy by at least half an eV. Replacement of one or all the –OH groups by –SH groups reduces the lowest calculated UV energies by about 2 eV. UV excitation energies have been calculated for oligomeric species as large as As₃E₃(EH)₃ and As₄E₆, where E = O, S, and may be useful for identifying such species in solution.  相似文献