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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Stress distribution during cold compression of a quartz aggregate using synchrotron X-ray diffraction: Observed yielding, damage, and grain crushing

Herein, we report new experimental results that quantify the stress distribution within a quartz aggregate during pore collapse and grain crushing. The samples were probed with synchrotron X-ray diffraction as they were compressed in a multianvil deformation apparatus at room temperature from low pressure (tens of megapascal) to pressures of a few gigapascal. In such a material, stress is likely to concentrate at grain-to-grain contacts and vanish where grains are bounded by open porosity. Therefore, internal stress is likely to vary significantly from point to point in such an aggregate, and hence, it is important to understand both the heterogeneity and anisotropy of such variation with respect to the externally applied stress. In our quartz aggregate (grain size of ~4 μm), the measured diffraction peaks broaden asymmetrically at low pressure (tens of megapascal), suggesting that open pores are still a dominant characteristic of grain boundaries. In contrast, a reference sample of novaculite (a highly dense quartz polycrystal, grain size of ~6–9 μm) showed virtually no peak broadening with increasing pressure. In the quartz aggregate, we observed significant deviation in the pressure-volume curves in the range of P = 400–600 MPa. We suggest that this marks the onset of grain crushing (generally denoted as P* in the rock mechanic literature), which is commonly reported to occur in sandstones at pressures of this order, in general agreement with a Hertzian analysis of fracturing at grain contacts.

58 GEOSCIENCES↗
DOE OSTI2017

Synchrotron FTIR imaging of OH in quartz mylonites

Previous measurements of water in deformed quartzites using conventional Fourier transform infrared spectroscopy (FTIR) instruments have shown that water contents of larger grains vary from one grain to another. However, the non-equilibrium variations in water content between neighboring grains and within quartz grains cannot be interrogated further without greater measurement resolution, nor can water contents be measured in finely recrystallized grains without including absorption bands due to fluid inclusions, films, and secondary minerals at grain boundaries. Synchrotron infrared (IR) radiation coupled to a FTIR spectrometer has allowed us to distinguish and measure OH bands due to fluid inclusions, hydrogen point defects, and secondary hydrous mineral inclusions through an aperture of 10 µm for specimens > 40 µm thick. Doubly polished infrared (IR) plates can be prepared with thicknesses down to 4–8 µm, but measurement of small OH bands is currently limited by strong interference fringes for samples < 25 µm thick, precluding measurements of water within individual, finely recrystallized grains. By translating specimens under the 10 µm IR beam by steps of 10 to 50 µm, using a software-controlled x - y stage, spectra have been collected over specimen areas of nearly 4.5 mm 2 . This technique allowed us to separate and quantify broad OH bands due to fluid inclusions in quartz and OH bands due to micas and map their distributions in quartzites from the Moine Thrust (Scotland) and Main Central Thrust (Himalayas). Mylonitic quartzites deformed under greenschist facies conditions in the footwall to the Moine Thrust (MT) exhibit a large and variable 3400 cm -1 OH absorption band due to molecular water, and maps of water content corresponding to fluid inclusions show that inclusion densities correlate with deformation and recrystallization microstructures. Quartz grains of mylonitic orthogneisses and paragneisses deformed under amphibolite conditions in the hanging wall to the Main Central Thrust (MCT) exhibit smaller broad OH bands, and spectra are dominated by sharp bands at 3595 to 3379 cm -1 due to hydrogen point defects that appear to have uniform, equilibrium concentrations in the driest samples. The broad OH band at 3400 cm -1 in these rocks is much less common. The variable water concentrations of MT quartzites and lack of detectable water in highly sheared MCT mylonites challenge our understanding of quartz rheology. However, where water absorption bands can be detected and compared with deformation microstructures, OH concentration maps provide information on the histories of deformation and recovery, evidence for the introduction and loss of fluid inclusions, and water weakening processes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Variations in proton transfer pathways and energetics on pristine and defect-rich quartz surfaces in water: Insights into the bimodal acidities of quartz

Hypothesis. Understanding the mechanisms of proton transfer on quartz surfaces in water is critical for a range of processes in geochemical, environmental, and materials sciences. The wide range of surface acidities (>9 pKa units) found on the ubiquitous mineral quartz is caused by the structural variations of surface silanol groups. Molecular scale simulations provide essential tools for elucidating the origin of site-specific surface acidities. Simulations. Here, we used density-functional tight-binding-based molecular dynamics combined with rare-event metadynamics simulations to probe the mechanisms of deprotonation reactions from ten representative surface silanol groups found on both pristine and defect-rich quartz (1 0 1) surfaces with Si vacancies. Findings. The results show that deprotonation is a highly dynamic process where both the surface hydroxyls and bridging oxygen atoms serve as the proton acceptors, in addition to water. Deprotonation of embedded silanols through intrasurface proton transfer exhibited lower pKa values with less H-bond participation and higher energy barriers, suggesting a new mechanism to explain the bimodal acidity observed on quartz surface. Defect sites, recently shown to comprise a significant portion of the quartz (1 0 1) surface, diversify the coordination and local H-bonding environments of the surface silanols, changing both the deprotonation pathways and energetics, leading to a wider range of pKa values (2.4 to 11.5) than that observed on pristine quartz surface (10.4 and 12.1).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Quartz: structural and thermodynamic analyses across the α ↔ β transition with origin of negative thermal expansion (NTE) in β quartz and calcite

The temperature variation, T , of the crystal structure of quartz, SiO 2 , from 298 to 1235 K was obtained with synchrotron powder X-ray diffraction data and Rietveld structure refinements. The polymorphic transformation from P 3 2 21 (low- T , α quartz) to P 6 2 22 (high- T , β quartz) occurs at a transition temperature, T tr = 847 K. The T variations of spontaneous strains and several structural parameters are fitted to an order parameter, Q , using Landau theory. The change in Si atom coordinate, Si x , gives T tr - T c = 0.49 K, which indicates an α ↔ β transition that is weakly first order and nearly tricritical in character ( Q 4 ∝ T ). Strains give higher T tr - T c values (≃ 7 K). Other fitted parameters are the oxygen O z coordinate, Si—Si distance, Si—O—Si and φ angles, and intensity of the (111) reflection, I 111 . In α quartz, the Si—Si distance increases with T because of cation repulsion, so the Si—O—Si angle increases (and φ decreases) and causes the thermal expansion of the framework structure that consists of corner-sharing distorted rigid SiO 4 tetrahedra. The Si—Si distances contract with T and cause negative thermal expansion (NTE) in β quartz because of increasing thermal librations of the O atom in the Si—O—Si linkage that occur nearly perpendicular to the Si—Si contraction. In calcite, CaCO 3 , the short Ca—Ca distance expands with T , but the next-nearest Ca—Ca distance, which is of equal length to the a axis, contracts with T and causes NTE along the a axis. The thermal librations of the atoms in the rigid CO 3 group increase with T along the c axis.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Adsorption Study of Al 3+ , Cr 3+ , and Mn 2+ onto Quartz and Corundum using Flow Microcalorimetry, Quartz Crystal Microbalance, and Density Functional Theory

The adsorption of aqueous ions onto natural mineral surfaces controls numerous mineral–water interactions and is governed by, among other numerous factors, ion dehydration and hydrolysis. This work explored the extent to which dehydration and hydrolysis affect the adsorption of three metal cations, Al 3+ , Cr 3+ , and Mn 2+ , onto quartz (SiO2) and corundum (Al 2 O 3 ) surfaces at pH 3.8 through the integration of flow microcalorimetry (FMC), quartz crystal microbalance with dissipation (QCM-D) measurements and density functional theory (DFT) calculations. At pH 3.8, negligible amounts of Mn 2+ and Al 3+ are hydrolyzed, while 78% of Cr 3+ exist in hydrolyzed species. QCM-D and FMC measurements showed that Al 3+ and Cr 3+ adsorb to both surfaces, while Mn 2+ adsorbed only to Al 2 O 3 . DFT bond energy calculations confirmed the favorable bonding between the mineral surfaces and Al 3+ and Cr 3+ , and that Mn 2+ adsorption onto SiO 2 was unfavorable. Furthermore, FMC showed that on both surfaces, the adsorption of Al 3+ was endothermic and reversible, while that of Cr 3+ was exothermic and partially irreversible. Through the integration of experimental and computational methods, this work suggested that the reversible adsorption of unhydrolyzed cations (Mn 2+ and Al 3+ ) occurred through weak electrostatic interactions. The large energy cost required to dehydrate unhydrolyzed cations resulted in an endothermic adsorption process. Meanwhile, hydrolyzed Cr 3+ species can adsorb on quartz and corundum through covalent-bond formation, and thus, their adsorption was partially irreversible. Furthermore, the hydrolysis of Cr 3+ lowered the dehydration energy during adsorption, resulting in an exothermic adsorption. By using bond energies as a guide to indicate the possibility of thermodynamically favored adsorption, there was a strong agreement between the DFT and experimental techniques. The findings presented here contribute to understanding and predicting various mineral–water interfacial processes in the natural environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Construction of a quartz spherical analyzer: application to high-resolution analysis of the Ni K α emission spectrum

The construction and characterization of a focusing X-ray spherical analyzer based on α-quartz 4$\bar{4}$04 are presented. The performance of the analyzer was demonstrated by applying it to a high-resolution X-ray spectroscopy study of the K α 1,2 emission spectrum of Ni. An analytical representation based on physical grounds was assumed to model the shape of the X-ray emission lines. Satellite structures assigned to 3 d spectator hole transitions were resolved and determined as well as their relative contribution to the emission spectrum. The present results on 1 s -1 3 d -1 shake probabilities support a recently proposed calculation framework based on a multi-configuration atomic model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Compact all-fiber quartz-enhanced photoacoustic spectroscopy sensor with a 30.72 kHz quartz tuning fork and spatially resolved trace gas detection

An ultra compact all-fiber quartz-enhanced photoacoustic spectroscopy (QEPAS) sensor using quartz tuning fork (QTF) with a low resonance frequency of 30.72 kHz was demonstrated. Such a sensor architecture has the advantages of easier optical alignment, lower insertion loss, lower cost, and more compact compared with a conventional QEPAS sensor using discrete optical components for laser delivery and coupling to the QTF. A fiber beam splitter and three QTFs were employed to perform multi-point detection and demonstrated the potential of spatially resolved measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Measuring the diffraction properties of an imaging quartz(211) crystal

A dual goniometer X-ray system was used to measure the reflectivity curve for a spherically bent quartz(211) crystal. An analysis of the dual goniometer instrument response function for the rocking curve width measurement was developed and tested against the actual measurements. The rocking curve was measured at 4510.8 eV using the Ti Kα1 characteristic spectral line. The crystal is the dispersion element for a high resolution spectrometer used for plasma studies. It was expected to have a very narrow rocking curve width. The analysis showed that we could measure the upper bound for the rocking curve width of the Qz(211) crystal. The upper bound was 58 μrad giving a lower bound for the instrument resolving power E/ΔE = 34 000. Greatly improved insight into the dual goniometer operation and its limitations was achieved.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Heat-induced drift reduction of time of flight in fused quartz acoustic waveguides via annealing process

High temperature structural acoustic sensors play an important role in many applications. Fused quartz waveguide is a popular choice due to its resistance to harsh environments and its convenience of modification. However, time of flight between pulse and echo, which is widely used in these sensors, tends to encounter drifts in fast temperature changing process even after temperature returns to initial value. In this article, different annealing process are performed for a special modified fused quartz waveguide with a sensor node. Annealing treatment is found able to reduce the drift when the waveguide undergoes a sudden temperature spike to 1000 °C at 500 kHz operating acoustic frequency, and the best annealing condition could make the drift one magnitude smaller. A following temperature test up to 1000 °C shows consistent measurement readings.

Hileman, Zachary (ORCID:0000000226529274)↗
DOE OSTI2017

Irradiation-driven amorphous-to-glassy transition in quartz: The crucial role of the medium-range order in crystallization

Noncrystalline solids can be classified into glassy and amorphous, wherein glasses and amorphous solids relax toward the supercooled liquid and crystalline states upon heating, respectively. However, the structural origin of such distinction remains unknown. Here in this study, based on molecular-dynamics simulations of irradiation-induced disordering of α-quartz, we demonstrate the existence of an amorphous-to-glassy transition. We show that the transition to the glassy state originates from the appearance of structural defects within the medium-range order of the atomic network. Such defects arise from the percolation of short-range defects and kinetically prevent crystallization. Overall, this suggests that the propensity of a disordered system for crystallization is controlled by the similarity between its medium-range order and that of the isochemical crystal.

36 MATERIALS SCIENCE↗