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Host Phases (host + phase)

Distribution by Scientific Domains

Chemistry	40%

Selected Abstracts

The I-Xe chronometer and the early solar system

METEORITICS & PLANETARY SCIENCE, Issue 1 2006
J. D. Gilmour
Individual mineral phases or components can yield interpretable trends in initial 129I/127I ratio, whereas whole-rock I-Xe ages are often hard to interpret because of the diversity of host phases, many of which are secondary. Varying standardizations in early work require caution; only samples calibrated against Shallowater enstatite or Bjurböle can contribute reliably to the emerging I-Xe chronology of the early solar system. Although sparse, data for which I-Xe and Mn-Cr can be compared suggest that the two systems are concordant among ordinary chondrite samples. We derive a new age for the closure of the Shallowater enstatite standard of 4563.3 ± 0.4 Myr from the relationship between the I-Xe and Pb-Pb systems. This yields absolute I-Xe ages and allows data from this and other systems to be tested by attempting to construct a common chronology of events in the early solar system. Absolute I-Xe dates for aqueous and igneous processes are consistent with other systems. Consideration of the I-Xe host phases in CAIs and dark inclusions demonstrates that here the chronometer records aqueous alteration of pre-existing material. The ranges of chondrule ages deduced from the Al-Mg and I-Xe systems in Semarkona (LL3.0) and Chainpur (LL3.4) are consistent. Chainpur I-Xe data exhibit a greater range of ages than Semarkona, possibly reflecting a greater degree of parent body processing. However individual chondrules show little or no evidence of such processing. Determining the host phase(s) responsible for high temperature correlations may resolve the issue. [source]

Optimizing the formula of rare earth-bearing materials: A computational chemistry investigation

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 3 2007
Marjorie Bertolus
Abstract We present a computational investigation into the nature of bonds formed by rare earth elements (REE) in materials. This study focuses on the incorporation of neodymium in minerals called apatites, which are derived from fluorapatite: Ca10(PO4)6F2. These minerals, which allow many substitutions on all three Ca, P, and F sites, are considered as potential host phases for radioactive elements separated from nuclear waste. Nd and trivalent actinides have very similar physical and chemical properties, and Nd is not radioactive and much more easily handled. It is therefore very often used as a surrogate for actinides with oxidation degree three in experimental studies. Several formulas can be considered to substitute Nd3+ to Ca2+ and maintain charge balance of the apatite. Existing experimental and theoretical studies, however, mostly concern the Ca9Nd(PO4)5SiO4F2 formula, where the Nd incorporation is compensated by the replacement of one PO by a SiO group. Moreover, only the cation position has been studied, whereas the silicate position and its influence on stability are unknown. We present a more general investigation of possible charge compensations on the one hand, and of the various resulting configurations on the other. All possible configurations of the two formulas Ca9Nd(PO4)5 SiO4F2 and Ca8NdNa(PO4)6F2 have been considered. Calculations have been performed within the framework of density functional theory (DFT). A computation scheme that permits good accuracy in these systems within reasonable computation times is determined. The results obtained for cohesion energies, geometries, and electronic densities are discussed. As for the formulation, it is shown that the Ca8NdNa(PO4)6F2 formula is less stable than the fluorapatite, while Ca9Nd(PO4)5 SiO4F2 is more stable. For the structures, it is found that Nd substitutes preferably in the second cationic site. Moreover, the most stable structures exhibit the shortest Na,Nd or Nd,Si distances. Local charge balance therefore seems favorable. Then, it is shown that Nd forms covalent bonds both in apatite and in britholite, while Na forms ionic bonds. Finally, a first correlation between the material stability and the covalent character of the bonds formed is established. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 [source]

X-ray emission spectroscopy with a laser-heated diamond anvil cell: a new experimental probe of the spin state of iron in the Earth's interior

JOURNAL OF SYNCHROTRON RADIATION, Issue 5 2005
Jung-Fu Lin
Synchrotron-based X-ray emission spectroscopy (XES) is well suited to probing the local electronic structure of 3d transition metals such as Fe and Mn in their host phases. The laser-heated diamond anvil cell technique is uniquely capable of generating ultra-high static pressures and temperatures in excess of 100,GPa and 3000,K. Here X-ray emission spectroscopy and X-ray diffraction have been interfaced with the laser-heated diamond cell for studying the electronic spin states of iron in magnesiowüstite-(Mg0.75,Fe0.25)O and its crystal structure under lower-mantle conditions. X-ray emission spectra of the ferrous iron in a single crystal of magnesiowüstite-(Mg0.75,Fe0.25)O indicate that a high-spin to low-spin transition of ferrous iron occurs at 54 to 67,GPa and 300,K and the ferrous iron remains in the high-spin state up to 47,GPa and 1300,K. This pilot study points to the unique capability of the synchrotron-based XES and X-ray diffraction techniques for addressing the issue of electronic spin transition or crossover in 3d transition metals and compounds under extreme high- P,T conditions. [source]