Defect microstructures in garnet, omphacite and symplectite from UHP eclogites, eastern Dabieshan, China: a TEM and FTIR study

2008 ◽  
Vol 72 (5) ◽  
pp. 1057-1069 ◽  
Author(s):  
Xiuling Wu ◽  
Dawei Meng ◽  
Xiaoyu Fan ◽  
Xin Meng ◽  
Jianping Zheng ◽  
...  
Keyword(s):  
Plastic Deformation ◽  
Slip System ◽  
Early Stage ◽  
Water Molecules ◽  
Hydroxyl Groups ◽  
Structural Water ◽  
Deformation Structures ◽  
Dislocation Movement ◽  
Defect Microstructures ◽  
Water Contents

AbstractGarnets, omphacite and the minerals of a clinopyroxene/amphibole/plagioclase symplectite in UHP eclogites from Yingshan, Dabieshan have been investigated by TEM and Micro-FTIR. TEM reveals that the predominant microstructures in eclogites and symplectite-forming minerals are chain multiplicity faults (CMFs), dislocation substructures, clusters of water molecules up to ∼50 nm in diameter and recrystallized grains ∼1.75 μm in diameter. This indicates dynamic recrystallization of omphacite, probably during an eclogite-facies metamorphic episode. The deformation structures in symplectite-forming minerals were produced by plastic deformation related to an amphibolite-facies retrograde metamorphic event. CMFs described in the present work demonstrate the existence of an infrequent ½<011> (010) slip system for P2/n omphacite from an UHP eclogite sample from Dabieshan. The frequent occurrence of CMFs in omphacite suggests that they indicate an important deformation mechanism in omphacite and shows that this slip system plays a significant role in the deformation and recovery of eclogite. The hydrous components of deformed minerals may cause plastic deformation of the rocks by dislocation movement and accelerate retrograde metamorphism. Micro-FTIR results show that all the garnets and omphacites contain structural water occurring as hydroxyl groups (OH) or water (H2O). The structural water contents in omphacite range from 110—710 ppm and in garnet from 0—180 ppm. Water released during decompression might supply an early-stage retrograde metamorphic fluid.

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

2019 ◽  
Author(s):  
Prasanth Babu Ganta ◽  
Oliver Kühn ◽  
Ashour Ahmed
Keyword(s):  
Interaction Energy ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Hydroxyl Groups ◽  
Water Interface ◽  
Mineral Surfaces ◽  
Soil Mineral ◽  
Phosphorus Adsorption ◽  
Covalent Bonds ◽  
Binding Mechanisms

The phosphorus (P) immobilization and thus its availability for plants are mainly affected by the strong interaction of phosphates with soil components especially soil mineral surfaces. Related reactions have been studied extensively via sorption experiments especially by carrying out adsorption of ortho-phosphate onto Fe-oxide surfaces. But a molecular-level understanding for the P-binding mechanisms at the mineral-water interface is still lacking, especially for forest eco-systems. Therefore, the current contribution provides an investigation of the molecular binding mechanisms for two abundant phosphates in forest soils, inositol hexaphosphate (IHP) and glycerolphosphate (GP), at the diaspore mineral surface. Here a hybrid electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) based molecular dynamics simulation has been applied to explore the diaspore-IHP/GP-water interactions. The results provide evidence for the formation of different P-diaspore binding motifs involving monodentate (M) and bidentate (B) for GP and two (2M) as well as three (3M) monodentate for IHP. The interaction energy results indicated the abundance of the GP B motif compared to the M one. The IHP 3M motif has a higher total interaction energy compared to its 2M motif, but exhibits a lower interaction energy per bond. Compared to GP, IHP exhibited stronger interaction with the surface as well as with water. Water was found to play an important role in controlling these diaspore-IHP/GP-water interactions. The interfacial water molecules form moderately strong H-bonds (HBs) with GP and IHP as well as with the diaspore surface. For all the diaspore-IHP/GP-water complexes, the interaction of water with diaspore exceeds that with the studied phosphates. Furthermore, some water molecules form covalent bonds with diaspore Al atoms while others dissociate at the surface to protons and hydroxyl groups leading to proton transfer processes. Finally, the current results confirm previous experimental conclusions indicating the importance of the number of phosphate groups, HBs, and proton transfers in controlling the P-binding at soil mineral surfaces.

scholarly journals Water contents of nominally anhydrous orthopyroxenes from oceanic peridotites determined by SIMS and FTIR

2021 ◽  
Author(s):  
Kirsten T. Wenzel ◽  
Michael Wiedenbeck ◽  
Jürgen Gose ◽  
Alexander Rocholl ◽  
Esther Schmädicke
Keyword(s):  
Upper Mantle ◽  
Secondary Ion Mass Spectrometry ◽  
Spinel Peridotite ◽  
Structural Water ◽  
Major Element Composition ◽  
Mantle Peridotites ◽  
History Of ◽  
Polarized Ftir ◽  
Water Contents ◽  
Forearc Region

AbstractThis study presents new secondary ion mass spectrometry (SIMS) reference materials (RMs) for measuring water contents in nominally anhydrous orthopyroxenes from upper mantle peridotites. The enstatitic reference orthopyroxenes from spinel peridotite xenoliths have Mg#s between 0.83 and 0.86, Al2O3 ranges between 4.02 and 5.56 wt%, and Cr2O3 ranges between 0.21 and 0.69 wt%. Based on Fourier-transform infrared spectroscopy (FTIR) characterizations, the water contents of the eleven reference orthopyroxenes vary from dry to 249 ± 6 µg/g H2O. Using these reference grains, a set of orthopyroxene samples obtained from variably altered abyssal spinel peridotites from the Atlantic and Arctic Ridges as well as from the Izu-Bonin-Mariana forearc region was analyzed by SIMS and FTIR regarding their incorporation of water. The major element composition of the sample orthopyroxenes is typical of spinel peridotites from the upper mantle, characterized by Mg#s between 0.90 and 0.92, Al2O3 between 1.66 and 5.34 wt%, and Cr2O3 between 0.62 and 0.96 wt%. Water contents as measured by SIMS range from 68 ± 7 to 261 ± 11 µg/g H2O and correlate well with Al2O3 contents (r = 0.80) and Cr#s (r. = -0.89). We also describe in detail an optimized strategy, employing both SIMS and FTIR, for quantifying structural water in highly altered samples such as abyssal peridotite. This approach first analyzes individual oriented grains by polarized FTIR, which provides an overview of alteration. Subsequently, the same grain along with others of the same sample is measured using SIMS, thereby gaining information about homogeneity at the hand sample scale, which is key for understanding the geological history of these rocks.

Microstructure Evolution and Deformation Mechanisms of Harmonic Structure Designed Materials

2016 ◽  
Vol 879 ◽  
pp. 145-150
Author(s):  
Kei Ameyama ◽  
Sanjay Kumar Vajpai ◽  
Mie Ota
Keyword(s):  
Mechanical Properties ◽  
Plastic Deformation ◽  
Powder Metallurgy ◽  
Early Stage ◽  
High Strength ◽  
Plastic Instability ◽  
Structure Design ◽  
Harmonic Structure ◽  
Homogeneous Microstructure ◽  
Macro Scale

This paper presents the novel microstructure design, called Harmonic Structure, which gives structural metallic materials outstanding mechanical properties through an innovative powder metallurgy process. Homogeneous and ultra-fine grain (UFG) structure enables the materials high strength. However, such a “Homo-“ and “UFG” microstructure does not, usually, satisfy the need to be both strong and ductile, due to the plastic instability in the early stage of the deformation. As opposed to such a “Homo-and UFG“ microstructure, “Harmonic Structure” has a heterogeneous microstructure consisting of bimodal grain size together with a controlled and specific topological distribution of fine and coarse grains. In other words, the harmonic structure is heterogeneous on micro-but homogeneous on macro-scales. In the present work, the harmonic structure design has been applied to pure metals and alloys via a powder metallurgy route consisting of controlled severe plastic deformation of the corresponding powders by mechanical milling or high pressure gas milling, and subsequent consolidation by SPS. At a macro-scale, the harmonic structure materials exhibited superior combination of strength and ductility as compared to their homogeneous microstructure counterparts. This behavior was essentially related to the ability of the harmonic structure to promote the uniform distribution of strain during plastic deformation, leading to improved mechanical properties by avoiding or delaying localized plastic instability.

Hydration States of Cholinium Phosphate-Type Ionic Liquids as a Function of Water Content

2019 ◽  
Vol 72 (5) ◽  
pp. 392 ◽  
Author(s):  
Yohsuke Nikawa ◽  
Seiji Tsuzuki ◽  
Hiroyuki Ohno ◽  
Kyoko Fujita
Keyword(s):  
Ionic Liquids ◽  
Water Content ◽  
Alkyl Chain ◽  
Hydroxyl Group ◽  
Water Molecules ◽  
Hydroxyl Groups ◽  
Ion Structure ◽  
Activity Measurements ◽  
Microscopic Interactions ◽  
Dynamics Simulations

We investigated the hydration states of cholinium phosphate-type ionic liquids (ILs) in relation to ion structure, focusing on the influence of the hydroxyl group of the cation and the alkyl chain length of the anion. Water activity measurements provided information on the macroscopic hydration states of the hydrated ILs, while NMR measurements and molecular dynamics simulations clearly showed the microscopic interactions and coordination of the water molecules. The hydrogen bonding networks in these ILs were influenced by the anion structure and water content, and the mobility of water molecules was influenced by the number of hydroxyl groups in the cation and anion.

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