Computer simulation of mineral solid solutions

We discuss how two techniques, based on (1) lattice dynamics (lattice statics) simulations and (2) Monte Carlo methods may be used to calculate the thermodynamic properties of solid solutions and highly disordered systems. The lattice dynamics calculations involve a full free-energy structural optimisation of each of a number of configurations, followed by thermodynamic averaging. The Monte Carlo simulations include the explicit interchange of cations and use the semi-grand canonical ensemble for chemical potential differences. Both methods are readily applied to high pressures and elevated temperatures without the need for any new parameterisation. We discuss the application of the Monte Carlo technique to the study of surfaces. A range of examples, including binary oxides, spinels, carbonates and surface segregation, is used to illustrate the methods.     

基于ArcGIS储量估算系统的开发与实践

地质统计学是固体矿产储量估算的基础,并已发展成为储量估算的行业标准。以地质统计学为核心的固体矿产储量估算软件,是近年来固体矿产储量估算领域研究的热点问题。这里利用ArcGIS平台,借助于其强大的空间分析功能,采用组件式技术编写了固体矿产储量估算系统,并以某多金属矿数据资料为依据,计算出了某铜钼矿的资源量,与SD软件计算出的结果对比,充分说明了该系统的可行性。     

Carbonatite nomenclature

Based upon the composition of carbonatites of the Fen Complex in Norway and the Alnö Complex in Sweden, the following nomenclature of carbonatitic rocks is suggested: Carbonatites (> 70 % carbonate minerals), sub-divided into the calcitic sövites and alvikites, the dolomitic to ankeritic rauhaugites and beforsites and the alkali-carbonatitic lengaite. Silico-carbonatites are rocks with 50–70 % carbonate minerals. They are subdivided into silico-sövites, silico-alvikites, silico-rauhaugite and silico-beforsite.     

The IMA Commission on New Minerals and Mineral Names: procedures and guidelines on mineral nomenclature, 1998

Summary An author wishing to introduce a new mineral name into the literature, or to redefine, discredit or rename an existing mineral, must obtain prior approval of the IMA Commission on New Minerals and Mineral Names. This paper outlines the procedure to be followed in the preparation and submission of a proposal for approval, and describes how such proposals are handled by the Commission. The paper also gives general guidelines on mineral nomenclature and provides a list of nomenclature changes approved since 1987.

---

Zusammenfassung Autoren, die einen neuen Mineralnamen in die Literatur einführen, oder einen solchen neu definieren, abschaffen oder ein schon bekanntes Mineral mit einem neuen Namen belegen wollen, müssen dafür vorher die Zustimmung der IMA Commission of New Minerals and Mineral Names einholen. In dieser Arbeit wird die empfohlene Vorgangsweise für die Vorbereitung und Einreichung eines Antrages dargestellt. Ebenso wird die Vorgangsweise der Kommission, die sich mit solchen Anträgen befaßt, in Übersicht gebracht. Weiters geben wir allgemeine Hinweise zur Nomenklatur von Mineralen und geben eine Liste von Nomenklatur-Änderungen vor, die seit 1987 genehmigt worden ist.

     

Prediction of the speciation of alkaline earths adsorbed on mineral surfaces in salt solutions

Despite the fact that the bulk compositions of most low temperature natural surface waters, groundwaters, and porewaters are heavily influenced by alkaline earths, an understanding of the development of proton surface charge in the presence of alkaline earth adsorption on the surfaces of minerals is lacking. In particular, models of speciation at the mineral-water interface in systems involving alkaline earths need to be established for a range of different minerals. In the present study, X-ray standing wave results for Sr²⁺ adsorption on rutile as a tetranuclear complex [Fenter, P., Cheng, L., Rihs, S., Machesky, M., Bedyzk, M.D., Sturchio, N.C., 2000. Electrical double-layer structure at the rutile-water interface as observed in situ with small-period X-ray standing waves. J. Colloid Interface Sci.225, 154-165] are used as constraints for all the alkaline earths in surface complexation simulations of proton surface charge, metal adsorption, and electrokinetic experiments referring to wide ranges of pH, ionic strength, surface coverage, and type of oxide. The tetranuclear reaction

4>SOH+M²⁺+H₂O=(>SOH)₂(>SO^-)₂_M(OH)⁺+3H⁺     

Solid solutions in the Fe–Co–Ni–As–S system

The Fe–Co–Ni–As–S system has been investigated by combining experimental data with data compiled from literature. The main focus is the phase relations and crystal chemistry of the monosulfide, pentlandite, gerdorffite–cobaltite, diarsenide, and skutterudite solid solutions.The phase relations along the Co(As, S)₂–Ni(As, S)₂ section has been constructed using literature data. There was reasonable agreement between the different data sets and it was possible to combine them into a unifying model showing the phase relations enveloping the gersdorffite–cobaltite solid solution.The compositional variations and the related changes in unit-cell parameters of these five Fe–Co–Ni-bearing solid solutions have been statistically analyzed. Comparison between the resulting coefficients and the effective ionic radius [Shannon, R.D., 1976. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta. Cryst. A32, 751–767.] of the substituting elements test assumptions made concerning valence, spin state, and metal–metal bonding.Monosulfide solid solution and pentlandite both behave in a way consistent with extensive metal–metal bonding. Fe causes significant relative unit-cell expansion; Co causes a large contraction of the unit cell and Ni a moderate contraction. This supports previously suggested bonding models arguing that 56 d electrons stabilize the pentlandite cube-cluster and one d electron from each metal atom participate in metal–metal bonding. Crystal chemical models explaining the variation in the metal/sulfur ratio in pentlandite by metal vacancies are challenged by the observation that excess sulfur increases the unit-cell size of pentlandite.In cobaltite–gersdorffite, diarsenide, and skutterudite, Co has less than half the structural impact than Ni, although both elements caused significant increases in some unit-cell parameters. This partly contradicts bonding models explaining the metal atoms to be in their divalent low-spin state in cobaltite–gersdorffite and the diarsenides, suggesting that the bonding situation is more complex than normally assumed. Substituting As with S causes an expected unit-cell increase in cobaltite–gersdorffite.     

Procedures involving the I.M.A. Commission on New Minerals and Mineral Names,and guidelines on mineral nomenclature

Summary An author wishing to introduce a new mineral name into the literature, or to redefine, discredit or rename an existing mineral, must obtain prior approval of the I.M.A. Commission on New Minerals and Mineral Names. This paper outlines the procedure to be followed in the preparation and submission of a proposal for approval, and describes how such proposals are handled by the Commission. The paper also reports decisions on nomenclature made by the Commission, and gives general guidelines on mineral nomenclature. Lists of mineral names discredited by the Commission, and of recently-approved rare-earth mineral names are appended.

---

Die Arbeitsweise der Kommission für neuere Minerale und Mineralnamen der IMA und Richtlinien für die Nomenklatur von Mineralien

Zusammenfassung Autoren, die einen Mineralnamen in die Literatur einführen oder ein existierendes Mineral neu definieren, ausscheiden oder neu benennen wollen, müssen vorher die Zustimmung der IMA Kommission für neue Minerale und Mineralnamen einholen. In diesem Beitrag ist die korrekte Vorgangsweise für die Vorbereitung und Einreichung eines Antrages zur Genehmigung durch die IMA/CNMMN dargestellt. Außerdem wird beschrieben, wie solche Anträge durch die Kommission behandelt werden. Zudem werden Entscheidungen zu Nomenklatur-Fragen, die die Kommission getroffen hat und allgemeine Richtlinien zur Nomenklatur von Mineralien gegeben. Der Appendix enthält Listen von Mineralnamen die die Kommisssion für ungültig erklärt hat, sowie Listen von erst vor kurzem angenommenen Namen von Mineralen der Seltenen Erden.

     

A standard Rhizocarpon nomenclature for lichenometry

The terminology of the genus Rhizocarpon , as used by lichenometrists, is at present confused and vague. The failure to differentiate even to the section level has resulted in errors in dating and has made the comparison of growth rates derived for different parts of the world difficult, if not impossible. The use of a standard nomenclature would clarify the degree of species differentiation that has been attempted in any given study.     

Till geochemical and indicator mineral methods in mineral exploration

This paper summarizes advances since 1987 in the application of glacial sediment sampling to mineral exploration (drift prospecting) in areas affected by continental or alpine glaciation. In these exploration programs, clastic glacial sediments are tested by geochemical or mineralogical methods to detect dispersal trains of mineral deposit indicators that have been glacially transported from source by mechanical processes. In glaciated terrain the key sampling medium, till, is produced by abrasion, crushing and blending of rock debris and recycled sediment followed by down-ice dispersal ranging from a few metres to many kilometres. As a consequence of the mid-1980s boom in gold exploration, the majority of case studies and regional till geochemical surveys published in the past decade deal with this commodity. Approximately 30% of Canada and virtually all of Fennoscandia have been covered by regional till geochemical surveys that aid mineral exploration and provide baseline data for environmental, agricultural, and landuse planning. The most profound event in drift prospecting in the last decade, however, has been the early-1990s explosion in diamond exploration which has dramatically increased the profile of glacial geology and glacial sediment sampling and stimulated changes in sampling and analytical methods.     

埃达克岩的原义、特征与成因

论述了埃达克岩的原义与综合特征 ,并针对其与太古宙TTG之间的区别和联系及今后研究埃达克岩的建议提出了自己的见解。埃达克岩 (adakite)的原义是指一类具有镁铁质斑晶的隐晶质火山岩 ,属于岛弧型岩浆钙碱性岩系 ,一般形成于年轻的 (<2 5Ma)、地热高的岛弧环境 ,是俯冲板块和上覆地幔相互作用产生的杂化熔液通过结晶分异形成的。综合总结埃达克岩 (原义 )的地球化学特征如下 :(1)原生标志 ,高Mg# 、低FeO /MgO、高Cr及Ni;(2 )微量元素标志 ,高LILE、高LREE、低HREE、低HFSE以及高分异的REE型式等。对实验岩石学研究资料的总结可知杂化 (hybridized)熔液是由小数量的板块熔液与地幔楔反应经交代作用、同化作用形成的 ,可分异直至出现酸性岩浆 ,这一过程称为“地幔同化及分离结晶作用 (mantle AFC)”。在橄榄岩的同化作用中 ,原有熔液Mg# 迅速上升 ,并在熔液成分加多后 ,向高Mg# 区迅速发展。在近代一些埃达克岩及相关岩石研究中 ,部分学者认为太古宙TTG与新生代板块 (榴辉岩 )重熔的TTD岩系类似。同时 ,亦有学者认为太古宙“绿岩带”中与TTG有关的深成岩系是一类Mg质花岗闪长岩Mg质二长闪长岩 ,成因与Sanukite相似 (太古宙sanuk itoid岩系 ) ,相当于富集橄榄岩重熔形成的岩系。这些研究重新引发了太古宙     

One-atmosphere melting behaviour and nomenclature of terrestrial lavas

On a plot of MgO against one-atmosphere liquidus almost all published data for lavas delineate a single trend, which is fairly well-defined above 1160° C. Segments of this trend form a convenient set of major classificatory subdivisions of lavas. It appears to be hard to justify the use of the term basalt for lavas with less than 6 percent MgO. Even with this restriction, basaltic aphanites occupy a substantial thermal (1150 to 1250° C one-atmosphere liquidi) and chemical (e.g. 6 to 11 percent MgO) range, which might profitably be subdivided. Finally, it is shown that the one-atmosphere liquidus thermal range occupied by the strongly alkalic sodic and potassic lavas is as wide as that covered by the entire set of basaltic volcanic suites from picrites and ankaramites to rhyolites, trachytes and phonolites.Presented at the symposium Recent Advances in the Studies of Rocks and Minerals at High Pressures and Temperatures held in Montreal, 1972. Jointly sponsored by the International Mineralogical Association and the Commission on Experimental Petrology.     

Quaternary chronostratigraphy: the nomenclature of terrestrial sequences

There is a long-standing tradition of dividing Quaternary stratigraphical sequences on the basis of climate. This climatostratigraphical approach, begun on terrestrial sequences in the last century, led to the widespread adoption of glacial, interglacial, stadial and interstadial subdivisions as standard. However, the limitations of the approach resulted in its replacement by local sequences of chronostratigraphical stages from the 1950s. The subsequent establishment of the detail and complexity of ocean-core sequences has encouraged increasing use of the terminology developed for these records to the terrestrial and shallow marine succession. The view is expressed that it is advisable to separate and retain regional chronostratigraphies for each sequence-type, and that these should be correlated using event-based stratigraphy where possible. This should ensure both the highest precision and lack of ambiguity and a securely-based synthesis of the relations between the terrestrial and ocean isotope sequences, a synthesis which is fundamental to understanding the nature and detail of regional and global climate change.     

成矿定量预测与深部找矿

成矿预测是在不确定条件下制定最优决策的工作。成矿预测作为一种地质系统,与其他技术、经济系统存在重要区别。由于矿床类型的多样性,矿床成因的复杂性,控矿因素的隐蔽性和找矿信息的多解性,成矿预测结果具有不确定性并常常因人而异。探索成矿预测过程客观化、定量化和精确化一直是成矿预测学的前沿课题。文中以个旧锡矿为例展示致矿地质异常与矿体空间产出及分布的密切关系,强调以"求异"准则为指导的成矿定量预测的重要性。当今地质勘查工作面临深部找矿问题,论文从深部找矿的概念、类型、目标、效益等方面简要介绍了国外理论研究和找矿实践概况。强调深部找矿中要加强地壳深部结构的研究,要重视深部找矿的经济"回报率"和勘查项目的"转化率"的重要性。     

Natural mineral photoelectric effect: mineral non-classical photosynthesis

Under the ever-present solar radiation, photosynthetic organisms on Earth evolved structurally-sophisticated photosynthetic systems. However, little attention has been paid to the inherent impact of sunlight illumination on the inorganic minerals widespread on the Earth surface. We discovered for the first time the solar energy conversion system of the “mineral coatings” on the Earth's surface (aka“mineral membrane”), which exerts potential oxygen-production and carbon-sequestration functions on the Earth surface. Our finding shed a light on the photoelectric effect and non-classical photosynthesis involving natural semiconducting minerals. In this contribution, we studied the semiconducting property and photoelectron energy of typical minerals in the “mineral membrane”, focusing primarily on the photoelectric effect in and oxygen-production/carbon-sequestration function of ferromanganese oxides, as well as relevant geological records. We propose that birnessite, goethite and hematite, the semiconducting minerals commonly found in the “mineral membrane”, can perform sensitive and stable photon-to-electron conversion under solar radiation. The non-classical mineral photosynthetic function we put forth is as follows: Solar energy utilization by inorganic minerals resembles photosynthesis in regarding to oxygen evolution and carbon fixing, and the “mineral membrane” may take part in both photocatalytic water-oxidation reaction and transformation of atmospheric CO₂into marine carbonate. In addition, minerals might as well have promoted photosynthesis in photosynthetic organisms. During the water-oxidation reaction, the inorganic cluster Mn₄CaO₅of photosystem II cycles through redox intermediates that are analogous to birnessite both in structure and component. Thus, it is fair to postulate that birnessites could play a role in the initiation of the photosynthesis in cyanobacteria, as minerals could weaken the hydrogen bond strength and alter water properties, thus facilitating water oxidation and photosynthesis. This observation offers further insights into the molecular mechanism of mineral participation in photosynthesis in photosynthetic organisms.     

天然矿物光电效应:矿物非经典光合作用

地球上生物因受到太阳光辐射作用而进化出结构精致的光合作用系统。太阳光辐射对地球表面广泛分布的无机矿物的影响与响应机制长期未被重视与理解。我们新发现的地表“矿物膜”转化太阳能系统,具有潜在的产氧固碳作用,体现出自然界中固有的矿物光电效应与非经典光合作用。本文在总结自然界中矿物光电子能量特征,特别是地表“矿物膜”特征及其光电效应性能的基础上,重点探讨铁锰氧化物矿物表现出的光电效应、产氧固碳作用与地质记录。提出矿物享有光电效应特性,地表“矿物膜”富含水钠锰矿、针铁矿、赤铁矿等天然半导体矿物,在日光辐射下具有稳定而灵敏的光电转换性能,产生矿物光电子能量;提出矿物拥有非经典光合作用的性能,自然界无机矿物转化太阳能系统类似生物光合作用吸收转化太阳能的产氧固碳系统,地表“矿物膜”光催化裂解水产氧作用及其转化大气和海洋二氧化碳为碳酸盐矿物作用,孕育出“矿物光合作用”;提出矿物具有促进生物光合作用的功能,生物光合作用中心Mn₄CaO₅在裂解水产氧过程中产生成分和结构类似水钠锰矿的锰簇化合物结构体,初步认为水钠锰矿可能促使蓝细菌光合作用系统的起源,矿物影响与削弱水分子氢键以改变水的性质,可提高水的分解程度与光合作用效率,为进一步探索矿物促进生物光合作用机理提供科学技术突破的机遇。     

Report of the committee on the nomenclature of faults

Ohne Zusammenfassung

---

Report of the committee on the nomenclature of faults