The accuracy of standard enthalpies and entropies for phases of petrological interest derived from density-functional calculations

The internal energies and entropies of 21 well-known minerals were calculated using the density functional theory (DFT), viz. kyanite, sillimanite, andalusite, albite, microcline, forsterite, fayalite, diopside, jadeite, hedenbergite, pyrope, grossular, talc, pyrophyllite, phlogopite, annite, muscovite, brucite, portlandite, tremolite, and CaTiO₃–perovskite. These thermodynamic quantities were then transformed into standard enthalpies of formation from the elements and standard entropies enabling a direct comparison with tabulated values. The deviations from reference enthalpy and entropy values are in the order of several kJ/mol and several J/mol/K, respectively, from which the former is more relevant. In the case of phase transitions, the DFT-computed thermodynamic data of involved phases turned out to be accurate and using them in phase diagram calculations yields reasonable results. This is shown for the Al₂SiO₅ polymorphs. The DFT-based phase boundaries are comparable to those derived from internally consistent thermodynamic data sets. They even suggest an improvement, because they agree with petrological observations concerning the coexistence of kyanite?+?quartz?+?corundum in high-grade metamorphic rocks, which are not reproduced correctly using internally consistent data sets. The DFT-derived thermodynamic data are also accurate enough for computing the P–T positions of reactions that are characterized by relatively large reaction enthalpies (>?100 kJ/mol), i.e., dehydration reactions. For reactions with small reaction enthalpies (a few kJ/mol), the DFT errors are too large. They, however, are still far better than enthalpy and entropy values obtained from estimation methods.     

Synthesis of monticellite–forsterite and merwinite–forsterite symplectites in the CaO–MgO–SiO<Subscript>2</Subscript> model system: influence of temperature and water content on microstructure evolution

Homogeneous single crystals of synthetic monticellite with the composition \({\text{Ca}}_{0.88}{\text{Mg}}_{1.12}{\text{SiO}}_4\) (Mtc I) were annealed in a piston-cylinder apparatus at temperatures between 1000 and \(1200\,^{\circ }\hbox {C}\), pressures of 1.0–1.4 GPa, for run durations from 10 min to 24 h and applying bulk water contents ranging from 0.0 to 0.5 wt% of the total charge. At these conditions, Mtc I breaks down to a fine-grained, symplectic intergrowth. Thereby, two types of symplectites are produced: a first symplectite type (Sy I) is represented by an aggregate of rod-shaped forsterite immersed in a matrix of monticellite with end-member composition (Mtc II), and a second symplectite type (Sy II) takes the form of a lamellar merwinite–forsterite intergrowth. Both symplectites may form simultaneously, where the formation of Sy I is favoured by the presence of water. Sy I is metastable with respect to Sy II and is successively replaced by the latter. For both symplectite types, the characteristic spacing of the symplectite phases is independent of run duration and is only weeakly influenced by the water content, but it is strongly temperature dependent. It varies from about 400 nm at \(1000\,^{\circ }\hbox {C}\) to 1200 nm at \(1100\,^{\circ }\hbox {C}\) in Sy I, and from 300 nm at \(1000\,^{\circ }\hbox {C}\) to 700 nm at \(1200\,^{\circ }\hbox {C}\) in Sy II. A thermodynamic analysis reveals that the temperature dependence of the characteristic spacing of the symplectite phases is due to a relatively high activation energy for chemical segregation by diffusion within the reaction front as compared to the activation energy for interface reactions at the reaction front. The temperature dependence of the characteristic lamellar spacing and the temperature-time dependence of overall reaction progress have potential for applications in geo-thermometry and geo-speedometry.     

中国地质学会2020年度“十大地质科技进展”

大庆油田等:松辽盆地北部古龙页岩油勘探取得重大发现大庆油田在松辽盆地北部古龙凹陷青一段地层的纯页岩内实现水平井产量重大战略突破,试油获高产工业油气流,定产试采表现出稳定的高产能力,平面上15口直井试油证实古龙页岩油平面分布范围广,规模立体含油,轻质油带具有较好的产油能力,轻质油带页岩油气资源量达到几十亿吨。通过岩心精细描述及实验分析化验数据,建立了以古沉积环境控制原始优质烃源岩发育、适中的热演化程度控制油气富集。     

2022年《中国学术期刊影响因子年报》发布——《地球学报》复合影响因子2.578

<正>由《中国学术期刊(光盘版)》电子杂志社有限公司、中国科学文献计量评价研究中心和清华大学图书馆出版的《中国学术期刊影响因子年报(自然科学与工程技术)(2022年版)》(简称《年报》)已发布。根据《年报》的统计结果,在105种地质类期刊中,《地球学报》2022年影响力指数为377.707,排名第21,复合影响因子是2.578,分区为Q1(表1)。《年报》采用的统计分析方法体现了如下8个特点:     

东吴运动的沉积学响应——以湘鄂西及邻区二叠系茅口组顶部不整合面为例

湘鄂西及邻区二叠系茅口组顶部广泛发育了岩溶角砾岩,并形成了一个分布范围广阔的不整合面,该不整合面特征在各地存在明显差异,其上覆孤峰组与龙潭组也存在不同程度的缺失。东吴运动为两幕式构造运动,上述现象正是东吴运动Ⅰ幕、Ⅱ幕在不同地区的沉积学响应。     

最近11万年来东亚季风轨道与千年尺度气候变率在南京下蜀黄土中的记录

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莺歌海盆地DF1-1-11井有孔虫生物地层与沉积环境研究

结合ODP184航次及2008年"国际地层表"等研究成果,对莺歌海盆地基准井DF1-1-11井岩屑地层(630～3508 m)的有孔虫定量分析资料进行研究,建立可靠的生物地层及年代地层格架,并通过对钻井中有孔虫丰度、分异度、浮游比例、组合特征及古水深估算分析,讨论了DF1-1一11井中中新世以来的沉积环境演化.研究结果...