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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The structure of high-Mg alkali-bearing aluminosilicate glasses investigated in situ at ambient and high pressure by multi-angle energy dispersive X-ray diffraction and infrared microspectroscopy

The structural properties of synthetic high-Mg alkali-bearing aluminosilicate glasses analogues of natural picritic-to-komatiitic magmas were investigated in situ by multiangle energy dispersive X-ray diffraction at 2.1 GPa and ambient pressure and by Fourier Transform infrared spectroscopy up to 5.4 GPa in a cycle of compression and decompression experiments. Our results show that the intermediate range ordering of the glass structure at 2.1 GPa is 3.14 Å, increasing to 3.19 Å when decompressed. The local structure shows T-O lengths of 1.66 Å (2.1 GPa) and 1.65 Å (ambient pressure), T-T distances of 3.19 Å at high pressure, which lengthen to 3.21 Å at ambient pressure, causing the T-O-T angle of 147° determined at 2.1 GPa to widen to 154° upon decompression. The deconvoluted infrared spectra result in the presence of Q 1 , Q 2 , Q 3 populations in the aluminosilicate spectral region, whose proportions remain relatively unchanged up to 5.4 GPa. The structural response of the investigated glasses to cold-compression does not involve changes in polymerization, but rather a shrinking and compaction of the structure as evidenced by the Qn species shifting to higher wavenumbers as a function of pressure. The structural properties determined from X-ray diffraction for this glass composition are discussed together with those of glasses emerging from previous studies to highlight a compositional dependence mainly dictated by the amount of SiO 2 and Al 2 O 3 .

glass structure↗
DOE OSTI2026

A new interatomic potential for mixed Mg-Al-Ga-In spinels

While density functional theory (DFT) has become the de facto approach for accurate simulation of materials at the atomic scale, there are many aspects of materials that are simply out of reach of DFT methods. In particular, finite temperature properties such as diffusivities, the structure and properties of grain boundaries and interfaces, and the study of defect properties in complex alloys are computationally challenging for DFT methods. Recently, a new class of spinels in which three cations order over two sublattices was discovered. In order to predict the properties of these types of structures, classical potentials are a must. Here, in this work, we derive a new classical potential for Mg-bearing spinels in which the B cations are Al, Ga, and/or In. The potential does well in describing the DFT energetics of various spinel structures as a function of chemistry and inversion. In particular, it reproduces the thermodynamically favorable MgAlGaO 4 structure while correctly predicting that neither MgAlInO 4 nor MgGaInO 4 are stable. Further, it reproduces physical trends in elastic properties as compared against experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Deformation twinning and detwinning in extruded Mg-4Al: In-situ experiment and crystal plasticity simulation

Deformation twinning and detwinning in extruded Mg-4Al were investigated using in-situ SEM-DIC experiments and crystal plasticity finite element (CPFE) simulation. In this study, the in-situ SEM-DIC method was used to provide a unique set of data including twin/detwin characteristics and twin area fraction in addition to strain maps. A statistical analysis of the activation of twin variants and twin area fraction during both twinning and detwinning was conducted. A strong correlation was found between twin growth/shrinkage and the Schmid Factor (SF) for individual twin variants Higher twin SF during loading and unloading led to higher twin growth and shrinkage, respectively. However, after the applied compressive strain was removed, the pattern of the twin area fractions of the residual twin variants versus their nominal SFs did not follow the trend observed at the maximum compressive strain. Using a systematic methodology and an advanced twin/detwin model, the PRISMS-Plasticity CPFE simulation was calibrated using experimentally determined stress versus strain and twin area fraction versus strain information. A comprehensive evaluation of the CPFE model was conducted to determine its ability to capture the statistics of twin variants activation and twin area fraction. CPFE accurately captured the statistical aspects of both twinning and detwinning. Finally, it also predicted the first dominant twin variant for 47.5% of the grains and at least one of the two dominant twin variants for 80% of the grains at maximum compressive strain.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structural investigation of the temperature-stable relaxor dielectric Ba 0.8 Ca 0.2 TiO 3 -Bi(Mg 0.5 Ti 0.5 )O 3

Aberration corrected scanning transmission electron microscopy (STEM) and electron diffraction have been used to disclose local structure and nano-chemistry in a Ca modified BaTiO 3 -Bi(Mg 0.5 Ti 0.5 )O 3 relax or dielectric ceramic which exhibits high and near-invariant relative permittivity over a wide temperature range. High resolution, synchrotron X-ray diffraction indicated a globally cubic structure ($Pm$$\overline{3}$$m$), but direct atomic-scale imaging by STEM revealed local tetragonal distortions. Nanopolar clusters were identified from B-site atomic displacement vectors measured relative to oxygen ion positions along < 100 > and < 110 > zone axes of integrated differential phase contrast (iDPC) STEM images, highlighting cluster sizes of 2–5 nm. Chemical analysis by STEM-energy dispersive X-ray spectroscopy and full pattern refinements of X-ray powder diffraction data each implied high levels of Bi vacancies within the matrix. The possibility that these A-site vacancies modulate the nanopolar structure and promote flattening of the permittivity-temperature response in this class of dielectric is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Constitutive behavior and processing maps of a new wrought magnesium alloy ZE20 (Mg-2Zn-0.2Ce)

ZE20 (Mg-2Zn-0.2Ce) 2 is a new wrought magnesium alloy with improved extrudability and mechanical properties [1]. To understand the constitutive behavior and workability of this new alloy, Gleeble thermomechanical testing has been carried out in this study. The flow stress behavior of ZE20 was investigated between 250 °C–450 °C and 10 –3 s –1 –1.0 s –1 in isothermal compression. Constitutive descriptions of the flow stress are provided. A new general approach at application of the extended Ludwik equation is demonstrated and was found to be more accurate than the hyperbolic sine Arrhenius model while having a similar number of model constants. Processing maps were developed based on the experimental results and are verified with microstructural investigation. A region of safe processing with non-basal texture and high activity of dynamic recrystallization (DRX) was found between 375 °C and 450 °C, from 10 –1 s –1 to 10–2.5 s –1 . A region of potentially safe processing with annealing that is associated with shear band nucleation of non-basal grains was identified for temperatures as low as 300 °C and rates as high as 10 –1 s –1 .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mechanical joint performances of friction self-piercing riveted carbon fiber reinforced polymer and AZ31B Mg alloy

Carbon fiber reinforced polymer (CFRP) and AZ31B Mg alloy were joined by the friction self-piercing riveting (F-SPR) with different steel rivet shank sizes. With the increase of rivet shank size, lap shear fracture load and mechanical interlock distance increased. Ultrafine grains were formed at the joint in AZ31B as a result of dynamic recrystallization, which contributed to the higher hardness. Fatigue life of the CFRP-AZ31B joint was studied at various peak loads of 0.5, 1, 2, and 3 kN and compared with the resistance spot welded AZ31B-AZ31B from the open literature. The fatigue performance was better at higher peak load (>2 kN) and comparable to that of resistance spot welding of AZ31B to AZ31B at lower peak loads (<1 kN). From fractography, the crack initiation for lower peak load (<1 kN) case was observed at the fretting positions on the top and bottom surfaces of AZ31B sheet. When peak load was increased, fretting between the rivet and the top of AZ31B became more dominant to initiate a crack during fatigue testing.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Automated identification of deformation twin systems in Mg WE43 from SEM DIC

In this study, the application of machine learning and computer vision approaches to microscale deformation data for the automated identification of deformation twinning systems, and their associated twin area, is introduced. Deformation data was obtained during in-situ SEM compression testing of a WE43 Mg alloy using digital image correlation (DIC) modified for use with electron microscopy. A 5.7 mm × 3.4 mm area of interest was analyzed, generating ~100 million data points of deformation. Experimental twin trace directions were determined by applying k-means clustering, morphological thinning, and Hough transforms to the deformation data. The identification of deformation twinning was achieved by consideration of the twin trace direction, its strain value, and its evolution. The deformation map was divided into areas corresponding to individual active twin systems, enabling the analysis of microstructure dependence of deformation behavior and twinning activity. The performance of the proposed twinning identification approach was evaluated by accuracy, precision, and sensitivity metrics. The effect of the tuning parameters used in the algorithm on the performance is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The effects of microstructure on deformation twinning in Mg WE43

The interplay between microstructure and deformation twinning in a WE43-T6 Mg alloy under uniaxial compression was investigated using a combination of scanning electron microscopy with digital image correlation (SEM-DIC) and crystal plasticity finite element (CPFE) simulation. To improve understanding of the statistical characteristics of deformation twin formation, microstructural effects were characterized in over 1000 grains through metrics including the nominal Schmid Factor, grain size, geometric compatibility factor (m'), residual Burgers vector, and the strain accommodated by neighboring grains. There was a strong correlation between the nominal Schmid Factor and both twin activation and variant selection, but this was not fully deterministic. Deformation twinning also exhibited a strong dependence on existing slip and twinning in the neighboring grain and on the m' value. Within the range of grain sizes present in this condition, grain size was determined to have minimal effect on deformation twinning. Finally, statistical analysis of CPFE simulations was used to further investigate microstructural effects on twinning, and qualitatively captured the effect of the nominal Schmid Factor.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Microstructural refinement of an Al-Ce-Mg alloy via Shear Assisted Processing and Extrusion

Al-Ce alloys have attracted recent interest because of their high thermal stability due to the low solubility of Ce in the Al matrix. The Al 11 Ce 3 eutectic phase gives excellent strain hardening behavior and moderate high-temperature strength in the as-cast state. However, its strengthening effect is limited by its coarse as-cast structure. Therefore, alternative manufacturing methods such as additive manufacturing or equal channel angular pressing have been applied to refine the Al 11 Ce 3 phase to good effect. However, these techniques are both expensive and time-consuming. Therefore, this study aims to use Shear Assisted Processing and Extrusion (ShAPE), an emerging solid phase processing technique that is more easily scalable than the previously mentioned methods. ShAPE can produce useful cross-sections of an Al-8Ce-4Mg alloy while refining the Al 11 Ce 3 phase to produce a higher strength material. It was found that a low temperature ShAPE process can improve the room temperature yield strength by ~60 % compared to a binary Al-4Mg alloy. Additionally, the high-temperature yield strength of the Al-Ce alloys increased by 20%, with a simultaneous 15% improvement in ductility compared to the binary Al-Mg alloy. Finally, these results highlight the potential for ShAPE as a processing technique for Al-Ce alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Atomistic and phase field simulations of three dimensional interactions of {$10\bar12$} twins with grain boundaries in Mg: twin transmission and dislocation emission

In polycrystals, the interaction of dislocations and twins with grain boundaries (GBs) plays a role in hardening and formability during plastic deformation. While dislocation-GB interactions are relatively well-understood, twin-GB interactions remain mostly unknown. In this work, an approach using molecular dynamics and phase-field simulations is followed to study the forward and lateral interactions between {$10\bar12$} twins and tilt grain boundaries in Mg. Molecular dynamics results show that the resolved shear stress on slip/twinning modes of the neighboring grain, not the geometric alignment, is the dominant factor in determining the outcome of the twin-GB interactions. For some lateral interaction configurations, as the misorientation angle increases, the resolved shear stress on the same {$10\bar12$} twin variant of the neighboring grain reduces while it increases for slip or I 2 stacking fault emissions or other twin modes such as {$11\bar12$} and {$10\bar11$}, explaining why twin transmission is not seen at high misorientation angles. Furthermore, lateral and forward interactions of the twin with tilt grain boundaries whose misorientation axes are normal to the coherent twin boundary show significantly different outcomes. For the forward interaction, the twin is absorbed and stacking faults are emitted when interacting for low misorientation angles (up to 30°) while the lateral interaction results in twin transmission, nucleation of a {$11\bar12$} twin, and emission of I 2 stacking faults. Finally, comparisons between twin interactions with symmetric and asymmetric tilt GBs with different GB structures show similar outcomes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc

In this work, we compute the electronic structure and optical excitation energies of metal-free and transition-metal phthalocyanines (H2Pc and MPc for M = Fe, Co, Ni, Cu, Zn, Mg) using density functional theory with optimally tuned range-separated hybrid functionals (OT-RSH). We show that the OT-RSH approach provides photoemission spectra in quantitative agreement with experiments as well as optical band gaps within 10% of their experimental values, capturing the interplay of localized d-states and delocalized pi-pi* states for these organometallic compounds. We examine the tunability of MPcs and H 2 Pc through fluorination, resulting in quasi-rigid shifts of the molecular orbital energies by up to 0.7 eV. Our comprehensive data set provides a new computational benchmark for gas-phase phthalocyanines, significantly improving upon other density-functional-theory-based approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Mixed-Anion Contact Ion-Pair Formation Enabling Improved Performance of Halide-Free Mg-Ion Electrolytes

In this article, discovery of stable and efficient electrolytes that are compatible with magnesium metal anodes and high-voltage cathodes is crucial to enabling energy storage technologies that can move beyond existing Li-ion systems. Many promising electrolytes for magnesium anodes have been proposed with chloride-based systems at the forefront; however, Cl-containing electrolytes lack the oxidative stability required by high-voltage cathodes. In this work, we report magnesium trifluoromethanesulfonate (triflate) as a viable coanion for Cl-free, mixed-anion magnesium electrolytes. The addition of triflate to electrolytes containing bis(trifluoromethane sulfonyl) imide (TFSI – ) anions yields significantly improved Coulombic efficiency, up to a 100 mV decrease in the plating/stripping overpotential, improved tolerance to trace H 2 O, and improved oxidative stability (0.35 V improvement compared to that of hybrid TFSI-Cl electrolytes). Based on 19 F nuclear magnetic resonance and Raman spectroscopy measurements, we propose that these improvements in performance are driven by the formation of mixed-anion contact ion pairs, where both triflate and TFSI – are coordinated to Mg 2+ in the electrolyte bulk. The formation of this mixed-anion magnesium complex is further predicted by the density functional theory to be thermodynamically driven. Collectively, this work outlines the guiding principles for the improved design of next-generation electrolytes for magnesium batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Single crystal structure, vibrational spectroscopy, gas sorption and antimicrobial properties of a new inorganic acidic diphosphates material (NH 4 ) 2 Mg(H 2 P 2 O 7 ) 2 • 2 H 2 O

We report on the successful synthesis of diammonium magnesium dihydrogendiphosphate (V) dihydrate compound (NH 4 ) 2 Mg(H 2 P 2 O 7 ) 2 •2H 2 O using a wet chemical route. Single crystal X-ray diffraction analysis and micro Raman spectroscopy are employed to characterize the compound. We demonstrate, using a multidisciplinary approach, that this compound is ideal for carbon dioxide (CO 2 ) capture in addition to other anthropogenic gasses. We show here -from both an experimental as well as from a density functional theory (DFT) calculations routes- the potential for adopting this compound into domestic air-conditioning units (ACUs). From these experiments, the resistance to bacterial growth is also investigated, which is critical for the adoption of this compound in ACUs. Our compound exhibits a higher methane (CH 4 ) sorptivity as compared to CO 2 at 25 °C and 45 °C under pressures up to 50 bars. Furthermore, DFT electronic structure calculations are used to compute the main structural and electronic properties of the compound, taking into consideration the characteristics of the identified pores as a function of the progressive CO 2 vs. CH 4 loadings. Finally, the antibacterial assay reveals a strong antibacterial activity against the tested Gram-positive and Gram-negative bacteria, with a large zone of inhibition against the tested E. Coli, S. Aureus and K. Pneumonia

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Monitoring aromatic ring-currents in Mg-porphyrin by time-resolved circular dichroism

We report time-resolved circular dichroism signals (TRCD) in the X-ray regime can directly probe the magnitude and the direction of ring currents in molecules. The electronic ring currents in Mg-porphyrin, generated by a coherent superposition of electronic states induced by a circularly polarized UV pulse, are tracked by a time-delayed circularly polarized attosecond X-ray pulse. The signals are calculated using the minimal coupling Hamiltonian, which directly makes use of transition current densities. The TRCD signals obtained from the left and right circularly polarized light pump have opposite signs, revealing the direction of the ring current. Molecular aromaticity and its role in photochemical reactions such as ring opening or closure can be studied using this technique.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

In situ electric field X-ray total scattering reveals composition-dependent electromechanical strain mechanisms in (1 − x )BiFe 2/8 Ti 3/8 Mg 3/8 O 3 – x PbTiO 3 ceramics

Ferroelectric materials find many applications in energy and aerospace industries. A major challenge for ferroelectric materials is maintaining their properties at elevated temperatures. The (1 − x )BiFe 2/8 Ti 3/8 Mg 3/8 O 3 – x PbTiO 3 (BFTM–xPT) ferroelectric solid solution is a promising candidate for high-temperature applications as it has a high piezoelectric response while also maintaining its ferroelectric phase until a high Curie temperature (T C ) of 650 °C. In this work, we investigate the piezoelectric mechanism in BFTM–xPT, a novel high-T C ferroelectric ceramic. To elucidate the origin of its enhanced piezoelectric performance, relative to other piezoceramics of similar T C , in situ electric field X-ray total scattering experiments were performed. Total scattering combines Bragg scattering (diffraction) and diffuse scattering (pair distribution function), providing insight on various length scales. With information spanning different length scales, extrinsic contributions (i.e., domain wall motion and interphase boundary motion) can be separated from intrinsic contributions (i.e., piezoelectric lattice strain). We show that, for compositions within the morphotropic phase boundary (MPB, x = 0.325), the piezoelectric response is dominated by intrinsic piezoelectric lattice strain, whereas outside the MPB (x = 0.375) the major component of the piezoelectric response is from extrinsic mechanisms including an electric-field-induced phase transition and tetragonal domain wall motion. This article reveals that the origin of piezoelectric response in BFTM–xPT is composition-dependent and shows that high-performance materials may also be located outside the MPB. These findings can help guide material design to optimize properties for specific applications.

Richtik, Brooke N. [University of Calgary, AB (Can↗