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

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     

Defect properties of albite

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.     

对一种振冲碎石桩复合地基沉降计算方法——Priebe法的改进

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。     

矿物O同位素地球化学理论

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。     

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

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。     

GPS地壳形变监测网应变解算方法与程序设计

分析了在平面直角坐标系和大地坐标系内解算应变的方法及其特点,并以Matlab为开发平台,研制出一套在平面直角坐标系和大地坐标系中解算应变的程序GPSstrain。利用GPS监测网测站位移(速率),该程序能够解算剪切应变(γ1、γ2)、面应变、块体旋转、主应变及其方向、最大剪切应变及其方向,同时也可解算出这些应变分量的误差。另外该程序还具有高斯投影解算功能,根据各测站坐标能够自动形成所有的Delaunay三角形,并以图形方式显示。最后以实际算例给出了该解算程序的部分结果,并进行了初步的分析和讨论。     

Cu3 N弹性和热力学性质的第一性原理研究

利用基于密度泛函理论的第一性原理全势线性缀加平面波方法,研究了立方反ReO₃结构Cu₃N在零温(0 K)零压下的平衡晶格常数、体弹模量及其对压强的一阶导数,计算结果与其他实验及理论结果基本相符. 同时得出Cu₃N的弹性常数,Poisson比等,并分析出Cu₃N在零温零压下是稳定的. 通过准谐Debye模型计算Cu₃N的热力学性质,得到了Cu₃N的晶格常数、等压比热容、等容比热     

Ga和Sb纳米线声子结构和电子-声子相互作用的第一性原理研究

基于密度泛函理论的第一性原理方法,系统研究了Ga和Sb纳米线的电子能带结构和声子结构以及电子-声子耦合(EPC)作用.通过对声子的完整Brillouin区分析来研究纳米线的结构稳定性.结果表明,所考察的纳米线显示出不稳定性,不稳定声子波矢远离Brillouin区中心.与通常的Peierls变形机理相比,不稳定的横向声子模会导致一种无开口带隙的相变.Sb比Ga纳米线的EPC要强很多,并且横向变形导致的锯齿形结构使纳米线中的电子-声子相互作用增加了几个数量级.     

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

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).     

Comparisons of ZnO codoped by group IIIA elements (Al, Ga, In) and N: a first-principle study

The electronic structures and effective masses of the N mono-doped and Al-N, Ga-N, In-N codoped ZnO system have been calculated by a first-principle method, and comparisons among different doping cases are made. According to the results, the impurity states in the codoping cases are more delocalised compared to the N mono-doping case, which means a better conductive behaviour can be obtained by codoping. Besides, compared to the Al-N and Ga-N codoping cases, the hole effective mass of In-N codoped system is much smaller, indicating the p-type conductivity can be more enhanced by In-N codoping.