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DOE OSTI2014

Use of X-ray diffraction to quantify amorphous supplementary cementitious materials in anhydrous and hydrated blended cements

The content of individual amorphous supplementary cementitious materials (SCMs) in anhydrous and hydrated blended cements was quantified by the PONKCS [1] X-ray diffraction (XRD) method. The analytical precision and accuracy of the method were assessed through comparison to a series of mixes of known phase composition and of increasing complexity. A 2σ precision smaller than 2–3 wt.% and an accuracy better than 2 wt.% were achieved for SCMs in mixes with quartz, anhydrous Portland cement, and hydrated Portland cement. The extent of reaction of SCMs in hydrating binders measured by XRD was 1) internally consistent as confirmed through the standard addition method and 2) showed a linear correlation to the cumulative heat release as measured independently by isothermal conduction calorimetry. The advantages, limitations and applicability of the method are discussed with reference to existing methods that measure the degree of reaction of SCMs in blended cements.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Microstructure of amorphous aluminum hydroxide in belite-calcium sulfoaluminate cement

Belite-calcium sulfoaluminate (BCSA) cement is a promising low-CO{sub 2} alternative to ordinary Portland cement. Herein, aluminum hydroxide (AH{sub 3}), the main amorphous hydration product of BCSA cement, was investigated in detail. The microstructure of AH{sub 3} with various quantities of gypsum was investigated via scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDS). The AH{sub 3} with various morphologies were observed and confirmed in the resulting pastes. Particular attention was paid to the fact that AH{sub 3} always contained a small amount of Ca according to the results of EDS analysis. The AH{sub 3} was then characterized via high resolution transmission electron microscopy (HRTEM). The results of HRTEM indicated that Ca arose from nanosized tricalcium aluminate hexahydrate which existed in the AH{sub 3}.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Mechanochemical formation of highly stable amorphous calcium carbonate in calcium silicates: Potential long-term storage of CO 2 in cement

Here, we have investigated mechanochemical reactions with the calcium silicate wollastonite to probe potential mechanisms of sequestration and long-term storage of CO 2 as mineral carbonates in cement pastes. Wollastonite, CaSiO 3 , was milled under ambient and 13 C enriched CO 2 atmospheres. Milling induced a structure change from monoclinic wollastonite-2M to triclinic-1T, consistent with high pressure treatment. The results from solid-state 13 C nuclear magnetic resonance (NMR) spectroscopy shows this process forms an extraordinarily stable amorphous calcium carbonate (ACC) phase that remains despite a high temperature dehydration treatment (130 °C) and persists in the same form after 3 yrs. of storage at ambient conditions. Thermogravimetric analysis (TGA) of these samples indicates that ACC is produced at the similar solid concentrations in both CO 2 -enriched and ambient atmospheres. The observation of meta-stable ACC due to wollastonite carbonation may play an important role in further exploration and optimization of mineral carbonation reactions for CO 2 capturing cement formulations.

13C solid-state NMR↗

DOE OSTI2020

Molecular scale insight of pore morphology relation with mechanical properties of amorphous silica using ReaxFF

Porous materials are typically heterogeneous and they contain large variations of micro-/nano-pore structures, causing complicated behaviors. In continuum models, most mechanical properties of porous materials are estimated based on porosity, while the variations of micro/nano structures are ignored. That could be problematic as the microscopic heterogeneity may affect the mechanical response of porous materials. Thus, understanding micro/nano heterogeneity impact has been the focus in many scientific and engineering subjects. In the present study, we investigated the effect of nanopore structure (including pore shape and orientation) as well as porosity on mechanical properties of amorphous silica (a-SiO 2 ). The pore sizes in our simulations are comparable to the corresponding ones observed in a-SiO 2 based materials. We found that the existing of nanopores strongly influences Young’s modulus (E) and critical energy release rate (G IC ). These properties decrease with increasing porosity. Importantly, the impact of nanopores was characterized by structural parameters of porous materials. In addition to dependency on porosity, Young’s modulus also was found to vary as a function of potential energy per atom, which highly depends on nanopore shape. Furthermore, critical energy release rate was found to increase with increasing ligament length (also known as pore wall thickness). Finally, the results highlighted the importance of nanopore structures, which must be taken into account when studying fracture mechanisms in porous materials. Based on our findings, it was proposed that mechanical properties of porous materials can be controlled by nano-engineering pore structures.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica

Porous amorphous silica (a-SiO 2 ) is of both fundamental and practical interests, as they exhibit a large specific surface area and tunable porous network. However, the brittle nature of a-SiO 2 and the presence of pre-existing cracks at both micro- and nano-scales lead to complex mechanical behavior. Here, we systematically investigate the effects of pre-existing crack and its orientation on the mechanical properties of a-SiO 2 with varying pore shapes using reactive molecular dynamics simulations. We demonstrate that pore shape will primarily influence the Young’s modulus (E) and critical energy release rate (G IC ). We further investigate the impact of pore shape and crack orientation by local characterization of the structural parameters. By defining the high stress and inter-mediate regions, the overall mechanical properties are found to be greatly influenced by the pore shape which can be reflected through the spatial distribution of von Mises stress. Overall, G IC is found to increase with the increase of ligament length (also known as pore wall thickness). Meanwhile, the effect of the pre-existing crack on the crack propagation process is confirmed by analyzing the density distribution evolution. These results highlight the interplay between pore morphology and crack orientation in controlling the fracture behaviors in brittle porous materials.

42 ENGINEERING↗

DOE OSTI2025

Mechanisms and stability of Li dynamics in amorphous Li-Ti-P-S-based mixed ionic–electronic conductors: A machine learning molecular dynamics study

Mixed ionic–electronic conductors (MIECs) exhibit both high ionic and electronic conductivity to improve the battery performance. In this work, we investigate the mechanism and stability of transport channels in our recently developed MIEC material, amorphous Ti-doped lithium phosphorus sulfide (LPS), using molecular dynamics (MD) simulations with a 99% accurate machine-learning force field (MLFF) trained on ab initio MD data. The achieved MLFF helps efficient large-scale MD simulations on LPS with three Ti concentrations (10%, 20%, and 30%) and six temperatures (25°C to 225°C) to calculate ionic conductivity, activation energy, Li-ion transport mechanism, and configurational entropy. Results show that ionic conductivities and activation energies are consistent with our recent experimental values. Moreover, Li-ion transport occurs via free-volume diffusion facilitated by the formation of disordered Li-S polyhedra. The enhanced stability of transport channels at 10% and 20% Ti doping, compared to 0% and 30%, is observed by analyzing the vibrational and configurational entropy of these disordered Li-S polyhedra. Overall, this study highlights the utility of MLFF-based large-scale MD simulations in explaining the transport mechanism and the stability of Li-ion in Ti-doped LPS electrolyte with significant computational efficiency.

And configuration entropy↗

DOE OSTI2015

Effects of calcium and phosphate on uranium(IV) oxidation: Comparison between nanoparticulate uraninite and amorphous U IV –phosphate

The mobility of uranium in subsurface environments depends strongly on its redox state, with U IV phases being significantly less soluble than U VI minerals. This study compares the oxidation kinetics and mechanisms of two potential products of U VI reduction in natural systems, a nanoparticulate UO 2 phase and an amorphous U IV –Ca–PO 4 analog to ningyoite (CaU IV (PO 4 ) 2 ·1–2H 2 O). The valence of U was tracked by X-ray absorption near-edge spectroscopy (XANES), showing similar oxidation rate constants for U IV O 2 and U IV –phosphate in solutions equilibrated with atmospheric O 2 and CO 2 at pH 7.0 (k obs,UO2 = 0.17 ± 0.075 h -1 vs. k obs,U IV PO4 = 0.30 ± 0.25 h -1 ). Addition of up to 400 μM Ca and PO 4 decreased the oxidation rate constant by an order of magnitude for both UO 2 and U IV –phosphate. The intermediates and products of oxidation were tracked by electron microscopy, powder X-ray diffraction (pXRD), and extended X-ray absorption fine-structure spectroscopy (EXAFS). In the absence of Ca or PO 4 , the product of UO 2 oxidation is Na–uranyl oxyhydroxide (under environmentally relevant concentrations of sodium, 15 mM NaClO 4 and low carbonate concentration), resulting in low concentrations of dissolved U VI (<2.5 × 10 -7 M). Oxidation of U IV –phosphate produced a Na-autunite phase (Na 2 (UO 2 )PO 4 ·xH 2 O), resulting in similarly low dissolved U concentrations (<7.3 × 10 -8 M). When Ca and PO 4 are present in the solution, the EXAFS data and the solubility of the UVI phase resulting from oxidation of UO 2 and UIV–phosphate are consistent with the precipitation of Na-autunite. Bicarbonate extractions and Ca K-edge X-ray absorption spectroscopy of oxidized solids indicate the formation of a Ca–UVI–PO 4 layer on the UO 2 surface and suggest a passivation layer mechanism for the decreased rate of UO 2 oxidation in the presence of Ca and PO 4 . Interestingly, the extractions were unable to remove all of the oxidized U from partially oxidized UO 2 solids, suggesting that oxidized U is distributed between the interior of the UO 2 nanoparticles and the labile surface layer. Accounting for the entire pool of oxidized U by XANES is the likely reason for the higher UO 2 oxidation rate constants determined here relative to prior studies. In conclusion, our results suggest that the natural presence or addition of Ca and PO 4 in groundwater could slow the rates of U IV oxidation, but that the rates are still fast enough to cause complete oxidation of U IV within days under fully oxygenated conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

Amorphous iron-(hydr) oxide networks at liquid/vapor interfaces: In situ X-ray scattering and spectroscopy studies

Surface sensitive X-ray reflectivity (XR), fluorescence (XF), and grazing incidence X-ray diffraction (GIXD) experiments were conducted to determine the accumulation of ferric iron Fe (III) or ferrous iron Fe (II) under dihexadecyl phosphate (DHDP) or arachidic acid (AA) Langmuir monolayers at liquid/vapor interfaces. Analysis of the X-ray reflectivity and fluorescence data of monolayers on the aqueous subphases containing FeCl3 indicates remarkably high levels of surface-bound Fe (III) in number of Fe3þ ions per molecule (DHDP or AA) that exceed the amount necessary to neutralize a hypothetically completely deprotonated monolayer (DHDP or AA). These results suggest that nano-scale iron (hydr) oxide complexes (oxides, hydroxides or oxyhydroxides) bind to the headgroups and effectively overcompensate the maximum possible charges at the interface. The lack of evidence of in-plane ordering in GIXD measurements and strong effects on the surface-pressure versus molecular area isotherms indicate that an amorphous network of iron (hydr) oxide complexes contiguous to the headgroups is formed. Similar experiments with FeCl2 generally resulted with the oxidation of Fe (II)–Fe (III) which consequently leads to ferric Fe (III) complexes binding albeit with less iron at the interface. Controlling the oxidation of Fe (II) changes the nature and amount of binding significantly. The implications to biomineralization of iron (hydr) oxides are briefly discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Exceptional radiation resistance of hardened amorphous SiC under high-temperature hydrogen ion implantation

This study provides a compelling comparison of the structural and mechanical responses of single-crystal silicon carbide (sc-SiC), nanocrystalline silicon carbide (nc-SiC), and amorphous silicon carbide (am-SiC) to hydrogen ion implantation at 650 °C across three distinct fluences: low, medium, and high (LF, MF, HF). While both sc-SiC and nc-SiC exhibit blistering, microcracking, and exfoliation, am-SiC remains free of blisters, demonstrating superior resilience. Notably, nc-SiC, with its high density of stacking faults (SFs), requires a higher fluence to initiate blistering compared to sc-SiC. At high fluences, hydrogen accumulation at grain boundaries (GBs) in nc-SiC elevates internal gas pressure, intensifying exfoliation. In sc-SiC, blistering leads to increased hardness, whereas in nc-SiC, the degradation of the SF structure results in a reduction in hardness. In contrast, am-SiC undergoes structural relaxation during irradiation, resulting in a significant increase in hardness while maintaining its structural integrity, with only the formation of nano-sized spherical bubbles observed. Furthermore, these findings highlight the exceptional suitability of am-SiC for nuclear applications, where resistance to radiation-induced microcracking is critical.

36 MATERIALS SCIENCE↗

DOE OSTI2019

High-dose temperature-dependent neutron irradiation effects on the optical transmission and dimensional stability of amorphous fused silica

The primary concern for implementing amorphous fused silica (a-SiO 2 ) fiber optic sensors in a nuclear environment is the radiation-induced attenuation (RIA) of the light signal due to the formation of radiation-induced color centers. In addition, Bragg grating sensors drift under irradiation due to radiation-induced compaction of the a-SiO 2 structure. This work provides new data regarding RIA and radiation-induced compaction of a-SiO 2 samples irradiated to a fast neutron fluence of 2.4 × 10 21 n/cm 2 at temperatures of 95, 298, and 688 °C. Results show that RIA may be approaching saturation for the range of photon energies evaluated in this paper and that the hydroxyl content has a significant impact on RIA when the irradiation temperature is increased to 688 °C. Furthermore, a model was developed for predicting radiation-induced compaction, and the resulting signal drift for Bragg grating sensors, as a function of neutron fluence and temperature.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Atomistic structures of nano-engineered SiC and radiation-induced amorphization resistance

In this paper, nano-engineered 3C–SiC thin films, which possess columnar structures with high-density stacking faults and twins, were irradiated with 2 MeV Si ions at cryogenic and room temperatures. From cross-sectional transmission electron microscopy observations in combination with Monte Carlo simulations based on the Stopping and Range of Ions in Matter code, it was found that their amorphization resistance is six times greater than bulk crystalline SiC at room temperature. High-angle bright-field images taken by spherical aberration corrected scanning transmission electron microscopy revealed that the distortion of atomic configurations is localized near the stacking faults. Finally, the resultant strain field probably contributes to the enhancement of radiation tolerance of this material.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Self-Organized Amorphous TiO2 Nanotube Arrays on Porous Ti Foam for Rechargeable Lithium and Sodium Ion Batteries

Self-organized amorphous TiO2 nanotube arrays (NTAs) were successfully fabricated on both Ti foil and porous Ti foam through electrochemical anodization techniques. The starting Ti foams were fabricated using ARCAM s Electron Beam Melting (EBM) technology. The TiO2 NTAs on Ti foam were used as anodes in lithium ion batteries; they exhibited high capacities of 103 Ahcm-2 at 10 Acm-2 and 83 Ahcm-2 at 500 Acm-2, which are two to three times higher than those achieved on the standard Ti foil, which is around 40 Ahcm-2 at 10 Acm-2 and 24 Ahcm-2 at 500 Acm-2, respectively. This improvement is mainly attributed to higher surface area of the Ti foam and higher porosity of the nanotube arrays layer grown on the Ti foam. In addition, a Na-ion half-cell composed of these NTAs anodes and Na metal showed a self-improving specific capacity upon cycling at 10 Acm-2. These results indicate that TiO2 NTAs grown on Ti porous foam are promising electrodes for Li-ion or Na-ion rechargeable batteries.

Bi, Zhonghe↗

DOE OSTI2013

A novel composite material based on antimony(III) oxide and amorphous silica

The composite material nSb₂O₃·mSiO₂·xH₂O was prepared by hydrolysis of SbCl₃ and Na₂SiO₃ in an aqueous medium. It has been shown that the composition of the material is influenced by the ratio of the initial components and the acidity of the reaction medium. The morphology of the material particles and its specific surface area have been determined. The thermal and optic properties were also investigated. - Graphical abstract: Novel composite material containing amorphous silica and crystal antimony(III) oxide has been synthesized by hydrolysis of SbCl₃ and Na₂SiO₃ in an aqueous medium. Highlights: • The composite material nSb₂O₃·mSiO₂·xH₂O was prepared in an aqueous medium. • The composition of the material is controllable by a synthesis conditions. • The morphology of the material and its optic properties have been determined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

Increasing Ti-6Al-4V brazed joint strength equal to the base metal by Ti and Zr amorphous filler alloys

Microstructural features developed along with mechanical properties in furnace brazing of Ti-6Al-4V alloy using STEMET 1228 (Ti-26.8Zr-13Ni-13.9Cu, wt.%) and STEMET 1406 (Zr-9.7Ti-12.4Ni-11.2Cu, wt.%) amorphous filler alloys. Brazing temperatures employed were 900-950 Degree-Sign C for the titanium-based filler and 900-990 Degree-Sign C for the zirconium-based filler alloys, respectively. The brazing time durations were 600, 1200 and 1800 s. The brazed joints were evaluated by ultrasonic test, and their microstructures and phase constitutions analyzed by metallography, scanning electron microscopy and X-ray diffraction analysis. Since microstructural evolution across the furnace brazed joints primarily depends on their alloying elements such as Cu, Ni and Zr along the joint. Accordingly, existence of Zr{sub 2}Cu, Ti{sub 2}Cu and (Ti,Zr){sub 2}Ni intermetallic compounds was identified in the brazed joints. The chemical composition of segregation region in the center of brazed joints was identical to virgin filler alloy content which greatly deteriorated the shear strength of the joints. Adequate brazing time (1800 s) and/or temperature (950 Degree-Sign C for Ti-based and 990 Degree-Sign C for Zr-based) resulted in an acicular Widmanstaetten microstructure throughout the entire joint section due to eutectoid reaction. This microstructure increased the shear strength of the brazed joints up to the Ti-6Al-4V tensile strength level. Consequently, Ti-6Al-4V can be furnace brazed by Ti and Zr base foils produced excellent joint strengths. - Highlights: Black-Right-Pointing-Pointer Temperature or time was the main factors of controlling braze joint strength. Black-Right-Pointing-Pointer Developing a Widmanstaetten microstructure generates equal strength to base metal. Black-Right-Pointing-Pointer Brittle intermetallic compounds like (Ti,Zr){sub 2}Ni/Cu deteriorate shear strength. Black-Right-Pointing-Pointer Ti and Zr base filler alloys were the best choice for brazing Ti-6Al-4V.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Microstructures of the silicon carbide nanowires obtained by annealing the mechanically-alloyed amorphous powders

Silicon, graphite and boron nitride powders were mechanically alloyed for 40 h in argon. The as-milled powders were annealed at 1700 °C in nitrogen for 30 min. The annealed powders are covered by a thick layer of gray–green SiC nanowires, which are 300 nm to 1000 nm in diameter and several hundred microns in length. Trace iron in the raw powders acts as a catalyst, promoting the V–L–S process. It follows that the actual substances contributing to the growth of the SiC nanowires may be silicon, graphite and the metal impurities in the raw powders. The results from HRTEM and XRD reveal that the products contain both straight α/β-SiC nanowires and nodular α/β-SiC nanochains. It is interestingly found that 6H–SiC coexists with 3C–SiC in one nodular nanowire. This novel structure may introduce periodic potential field along the longitudinal direction of the nanowires, and may find applications in the highly integrated optoelectronic devices. - Graphical abstract: Display Omitted - Highlights: • SiC nanowires were prepared by annealing the mechanically alloyed amorphous powders. • SiC nanowires are 300 nm to 1000 nm in diameter and several hundred microns in length. • The products contain both straight α/β-SiC nanowires and nodular α/β-SiC nanochains. • Trace Fe in the raw powders acts as a catalyst, promoting the V–L–S process. • 6H–SiC coexists with 3C–SiC in one nodular SiC nanowire.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2012

Nickel nano-particle modified nitrogen-doped amorphous hydrogenated diamond-like carbon film for glucose sensing

Electrochemical method has been employed in this work to modify nitrogen-doped hydrogen amorphous diamond-like carbon (N-DLC) film to fabricate nickel nano-particle-modified N-DLC electrodes. The electrochemical behavior of the nickel nano-particle-modified N-DLC electrodes has been characterized at the presence of glucose in electrolyte. Meanwhile, the N-DLC film structure and the morphology of metal nano-particles on the N-DLC surface have been investigated using micro-Raman spectroscopy and atomic force microscopy. The nickel nano-particle-modified N-DLC electrode exhibits a high catalytic activity and low background current. This result shows that the nickel nano-particle deposition on N-DLC surface could be a promising method to fabricate novel electrode materials for glucose sensing.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Indium (In)- and tin (Sn)-based metal induced crystallization (MIC) on amorphous germanium (α-Ge)

Highlights: • In- and Sn-based MIC phenomenon on amorphous (α)-Ge is newly reported. • The In- and Sn-MIC phenomenon respectively started at 250 °C and 400 °C. • The Sn-MIC process presents higher sheet resistance and bigger crystal grains. - Abstract: In this paper, metal-induced crystallization (MIC) phenomenon on α-Ge by indium (In) and tin (Sn) are thoroughly investigated. In- and Sn-MIC process respectively started at 250 °C and 400 °C. Compared to the previously reported MIC samples including In-MIC, Sn-MIC process presented higher sheet resistance (similar to that of SPC) and bigger crystal grains above 50 nm (slightly smaller than that of SPC). According to SIMS analysis, Sn atoms diffused more slowly into Ge than In at 400 °C, providing lower density of heterogeneous nuclei induced by metals and consequently larger crystal grains.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Pulsed laser irradiation-assisted electrodeposition of germanium in ionic liquid: From amorphous film to polycrystalline branched structures

Highlights: • Ge branched structures was prepared by electrodeposition in ([EMIm]Tf2N) ionic liquid with laser irradiation. • The crystallinity of Ge with laser irradiation is obviously improved compared to the Ge film without laser irradiation. • By controlling the deposition time, the nanostructures with different morphology and size are obtained. - Abstract: The effect of a pulsed laser on the electrodeposition of germanium on indium tin oxide glass in the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIm]Tf{sub 2}N) was investigated. Cyclic voltammetric analysis of GeCl{sub 4} in [EMIm]Tf{sub 2}N showed that laser irradiation produced a positive shift of the reduction potential and an increase in the reduction current. Laser irradiation influenced the morphology and crystallinity of the Ge deposits. A deposition time of 1200 s gave rise to amorphous Ge deposits when laser irradiation was not applied, whereas laser irradiation led to a polycrystalline branched structure. The length and width of the branched structures were about 9.58 and 2.18 μm, respectively, and the average grain size of the sample was ∼76 nm. The morphology and size of the Ge deposits could be controlled by adjusting the deposition time under laser irradiation. The mechanism of growth of the Ge deposits under laser irradiation was discussed in detail.

36 MATERIALS SCIENCE↗