Application of multi-dimensional discrimination diagrams and probability calculations to Paleoproterozoic acid rocks from Brazilian cratons and provinces to infer tectonic settings     

《Journal of South American Earth Sciences》2013

In present work, we applied two sets of new multi-dimensional geochemical diagrams (Verma et al., 2013) obtained from linear discriminant analysis (LDA) of natural logarithm-transformed ratios of major elements and immobile major and trace elements in acid magmas to decipher plate tectonic settings and corresponding probability estimates for Paleoproterozoic rocks from Amazonian craton, São Francisco craton, São Luís craton, and Borborema province of Brazil. The robustness of LDA minimizes the effects of petrogenetic processes and maximizes the separation among the different tectonic groups. The probability based boundaries further provide a better objective statistical method in comparison to the commonly used subjective method of determining the boundaries by eye judgment. The use of readjusted major element data to 100% on an anhydrous basis from SINCLAS computer program, also helps to minimize the effects of post-emplacement compositional changes and analytical errors on these tectonic discrimination diagrams. Fifteen case studies of acid suites highlighted the application of these diagrams and probability calculations. The first case study on Jamon and Musa granites, Carajás area (Central Amazonian Province, Amazonian craton) shows a collision setting (previously thought anorogenic). A collision setting was clearly inferred for Bom Jardim granite, Xingú area (Central Amazonian Province, Amazonian craton) The third case study on Older São Jorge, Younger São Jorge and Maloquinha granites Tapajós area (Ventuari-Tapajós Province, Amazonian craton) indicated a within-plate setting (previously transitional between volcanic arc and within-plate). We also recognized a within-plate setting for the next three case studies on Aripuanã and Teles Pires granites (SW Amazonian craton), and Pitinga area granites (Mapuera Suite, NW Amazonian craton), which were all previously suggested to have been emplaced in post-collision to within-plate settings. The seventh case studies on Cassiterita-Tabuões, Ritápolis, São Tiago-Rezende Costa (south of São Francisco craton, Minas Gerais) showed a collision setting, which agrees fairly reasonably with a syn-collision tectonic setting indicated in the literature. A within-plate setting is suggested for the Serrinha magmatic suite, Mineiro belt (south of São Francisco craton, Minas Gerais), contrasting markedly with the arc setting suggested in the literature. The ninth case study on Rio Itapicuru granites and Rio Capim dacites (north of São Francisco craton, Serrinha block, Bahia) showed a continental arc setting. The tenth case study indicated within-plate setting for Rio dos Remédios volcanic rocks (São Francisco craton, Bahia), which is compatible with these rocks being the initial, rift-related igneous activity associated with the Chapada Diamantina cratonic cover. The eleventh, twelfth and thirteenth case studies on Bom Jesus-Areal granites, Rio Diamante-Rosilha dacite–rhyolite and Timbozal-Cantão granites (São Luís craton) showed continental arc, within-plate and collision settings, respectively. Finally, the last two case studies, fourteenth and fifteenth showed a collision setting for Caicó Complex and continental arc setting for Algodões (Borborema province).  相似文献   

The vibrational spectrum of calcite (CaCO<Subscript>3</Subscript>): an ab initio quantum-mechanical calculation     

M.?PrencipeEmail author  F.?Pascale  C. M.?Zicovich-Wilson  V. R.?Saunders  R.?Orlando  R.?Dovesi 《Physics and Chemistry of Minerals》2004,31(8):559-564

The vibrational spectrum of calcite (CaCO₃) is evaluated at an ab initio periodic quantum-mechanical level by using the CRYSTAL package. A localized basis set of Gaussian-type functions and the B3LYP hybrid Hamiltonian are adopted. The dynamical matrix is obtained by differentiating numerically the analytical first derivatives of the energy. The accuracy with respect to all computational parameters is documented. The calculated frequencies are compared with available IR and RAMAN data (16 and 5 peaks, respectively), the mean absolute error being less than 12 cm^–1 (frequencies range from 100 to 1600 cm^–1). Overall, the agreement with experiment is very satisfactory, and shows that simulation can produce at a relatively low cost the full spectra of crystalline compounds of mineralogical interest.  相似文献   

Pentlandite sulfur core electron binding energies     

Siew Wei Goh  Alan N. Buckley  Robert N. Lamb  Liang-Jen Fan  Ling-Yun Jang  Yaw-wen Yang 《Physics and Chemistry of Minerals》2006,33(7):445-456

A number of freshly abraded surfaces of pentlandite have been characterised by X-ray photoelectron spectroscopy to establish whether the initial intensity of the S 2p component near 161.4 eV, previously assigned to the 25% of S atoms in fourfold coordination by metal atoms in pentlandite, was always at least 25% of the total S 2p intensity. It was found that the intensity of this S 2p component could be lower than 20% for surfaces that were not significantly oxidised. To assess whether the proposed 0.75–0.8 eV 2p binding energy difference for the two sulfur environments in pentlandite was justified, ab initio calculations of the difference in core electron binding energies and of the densities of unfilled states have been carried out. The corresponding simulated S K near-edge X-ray absorption fine structure (NEXAFS) spectra have been compared with experimental spectra. The calculated S 2p and S 1s binding energy differences were 0.45 and 0.5 eV at most, in agreement with the experimental NEXAFS spectra. It was concluded that the S 2p component near 161.4 eV arises entirely from violarite present at the pentlandite surface rather than from 4-coordinate S in pentlandite itself. Ab initio calculations of the difference in S 2p binding energies for the 2- and 3-coordinate S in stibnite have also been carried out and found to be quite small, in agreement with previously reported experimental values. Nevertheless, for both pentlandite and stibnite, calculations have confirmed that an increase in coordination number is associated with an increase in sulfur core electron binding energies, even although that increase is barely measurable for the latter sulfide.  相似文献   

由最高最低气温求算的平均气温对我国年平均气温序列影响   总被引：8，自引：1，他引：8       下载免费PDF全文

唐国利  丁一汇 《应用气象学报》2007,18(2):187-192

针对研究全国近百年平均气温长期变化的实际需要，利用603个测站1961—2002年气温观测资料，比较分析了最高最低平均气温距平序列和4次观测记录平均气温距平序列的差异，讨论了最高、最低气温变化趋势。结果表明:两种统计方法得到的平均气温距平序列及增温速率的差异均不明显，在一定条件下两者可以互相替换。此外，最高、最低气温变化普遍存在不对称现象，且可分为4种类型，这种不对称性对平均气温变化速率并没有明确一致的影响。  相似文献   

同位素双稀释剂计算软件(DS_CAL)的开发及其地球化学应用     

赵严  温汉捷  周正兵  万建军 《地质学报》2021,95(5):1644-1653

二十一世纪以来,随着多接收电感耦合等离子体质谱仪(MC-ICP-MS)和热电离质谱仪(TIMS)的发展和广泛应用,多种非传统稳定同位素体系(Li、B、Mg、Ca、Mo、Cd、Fe和Zn等)的分析方法得到了快速发展,而仪器的质量分馏校正是进行准确同位素分析的关键因素之一.双稀释剂法被认为是最理想的仪器质量分馏校正方案,能够获得高精度的同位素比值.然而,复杂的计算推导和数据处理在一定程度上限制了双稀释剂法的使用和推广.在前人双稀释剂理论研究的基础上,本研究自主开发了双稀释剂数据处理平台(DS_CAL,基于Microsoft Excel VBA).该平台集合了测试数据的批量导入、目标元素参数的添加与修改、数据批量计算等操作,能够同时处理稳定同位素和放射性成因同位素体系的双稀释剂法数据计算,且不同实验室也能够根据所使用稀释剂的组成自主修改计算参数.本文还通过Mo同位素测试和计算实例,不仅显示出双稀释剂法具有高的测试精度,还展示了DS_CAL在双稀释剂法数据处理计算中的便捷性与高效性.DS_CAL能够应用于所有适用双稀释剂法计算的同位素体系,该平台的开发将有助于同位素双稀释剂技术的推广和发展.  相似文献