Materials research Semiannual progress report, 1 Sep. 1968 - 28 Feb. 1969
Summaries of research in phase transformations, synthesis, electrical and thermodynamic properties of materials
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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Update on R&D progress by DOE
High temperature materials and graphite and composite program review to include: Baseline for unirradiated material properties, ASTM test development, design and construction rules (ASME-based), new fuel matrix mechanical studies, Irradiation damage studies, vender irradiation capsules, graphite supply chain worries, and ceramic composite activities.
11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Review Article: Progress in fabrication of transition metal dichalcogenides heterostructure systems
Transition metal dichalcogenide (TMDC) semiconductors have attracted significant attention because of their rich electronic/photonic properties and importance for fundamental research and novel device applications. These materials provide a unique opportunity to build up high quality and atomically sharp heterostructures because of the nature of weak van der Waals interlayer interactions. The variable electronic properties of TMDCs (e.g., band gap and their alignment) provide a platform for the design of novel electronic and optoelectronic devices. The integration of TMDC heterostructures into the semiconductor industry is presently hindered by limited options in reliable production methods. Many exciting properties and device architectures which have been studied to date are, in large, based on the exfoliation methods of bulk TMDC crystals. These methods are generally more difficult to consider for large scale integration processes, and hence, continued developments of different fabrication strategies are essential for further advancements in this area. In this review, the authors highlight the recent progress in the fabrication of TMDC heterostructures. The authors will review several methods most commonly used to date for controllable heterostructure formation. One of the focuses will be on TMDC heterostructures fabricated by thermal chemical vapor deposition methods which allow for the control over the resulting materials, individual layers and heterostructures. Another focus would be on the techniques for selective growth of TMDCs. The authors will discuss conventional and unconventional fabrication methods and their advantages and drawbacks and will provide some guidance for future improvements. Mask-assisted and mask-free methods will be presented, which include traditional lithographic techniques (photo- or e-beam lithography) and some unconventional methods such as the focus ion beam and the recently developed direct-write patterning approach, which are shown to be promising for the fabrication of quality TMDC heterostructures.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Additive manufacturing of soft magnetic high entropy alloys: A review
Additive manufacturing (AM) offers unique advantages in fabricating soft magnetic high-entropy alloys (HEAs), enabling precise control over material properties and the development of advanced components for applications such as magnetic cores, electric motors, and transformers. These HEAs exhibit superior magnetic performance, mechanical strength, and thermal stability, making them highly suitable for modern electronics applications. Here, this review explores the advancements in AM-processed soft magnetic HEAs, including ongoing research on process optimization, tailored microstructures, and enhanced magnetic properties. It emphasizes the importance of understanding the correlations between AM process parameters, resulting microstructures, and the soft magnetic properties of HEAs. By summarizing the state of the field, we provide insights into current progress and highlight future research trends, focusing on the potential for industrial adoption and advancements in this emerging area.
36 MATERIALS SCIENCE↗
The physics of cancer: The role of epigenetics and chromosome conformation in cancer progression
Cancer progression is generally described in terms of accumulated genetic alterations and ensuing changes in cell properties. However, intermediary modifications are involved in the establishment of cancer cell phenotypes, at different levels of nuclear organization: DNA damages and their structural consequences, epigenetic modifications and their impact on chromatin architecture, changes in chromosome 3D organization. We review some of these alterations with a focus on their physical aspects. The challenge is to understand the multiscale interplay between generic physical mechanisms and specific biological factors in cancer cells. We argue that such an interdisciplinary perspective offers a novel viewpoint on cancer progression, early diagnosis and possibly therapeutic targets.
62 RADIOLOGY AND NUCLEAR MEDICINE↗
High-entropy alloys
We present that alloying has long been used to confer desirable properties to materials. Typically, it involves the addition of relatively small amounts of secondary elements to a primary element. For the past decade and a half, however, a new alloying strategy that involves the combination of multiple principal elements in high concentrations to create new materials called high-entropy alloys has been in vogue. The multi-dimensional compositional space that can be tackled with this approach is practically limitless, and only tiny regions have been investigated so far. Nevertheless, a few high-entropy alloys have already been shown to possess exceptional properties, exceeding those of conventional alloys, and other outstanding high-entropy alloys are likely to be discovered in the future. In this paper, we review recent progress in understanding the salient features of high-entropy alloys. Model alloys whose behaviour has been carefully investigated are highlighted and their fundamental properties and underlying elementary mechanisms discussed. Finally, we also address the vast compositional space that remains to be explored and outline fruitful ways to identify regions within this space where high-entropy alloys with potentially interesting properties may be lurking.
36 MATERIALS SCIENCE↗
Effects of unburnt reaction progress on stretch flame dynamics under elevated temperatures
Flames in practical combustors and engines are inevitably subject to the effects of upstream chemical reaction progress and stretch, induced by elevated thermodynamic conditions and flow non-uniformities, respectively. Recent shock tube experiments and simulation studies on flame propagation have shown that flame speed under engine-relevant conditions can be enhanced with non-negligible upstream chemical reaction progress, especially when low-temperature heat release is involved in the unburnt mixture. On the other hand, depending on the mixture equivalence ratio and diluents, nonequidiffusion (including the non-unity Lewis number effect and the preferential diffusion effect) can couple with the flame stretch to fundamentally affect the flame propagation, which can manifest as either facilitation or suppression. Depending on the transport property of a reacting mixture, there hence can be either inhibition or promotion from unburnt reaction progress and stretch effects on flame propagation. In the current work, through one-dimensional numerical simulations of transient planar and spherical flames of n-heptane/air under elevated thermodynamic conditions, the combined effects of upstream chemical reaction progress and stretch on flame propagation are investigated. Results show that for both lean and rich n-heptane/air mixtures, flame speed can be substantially promoted with reaction progress, while the rich mixtures can exhibit opposite stretch dependence after first-stage ignition. Different definitions of effective Lewis number are adopted to explain the change in Markstein length for spherical flame in lean and rich mixtures reformed by the low temperature chemistry. Further, this work fills an important gap in laminar premixed flame research relevant to practical combustion systems and can provide useful insight into local turbulent flame behaviors and phi-sensitivity in engine combustion.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
First principles materials design of novel functional oxides
We review our efforts to develop and implement robust computational approaches for exploring phase stability to facilitate the prediction-to-synthesis process of novel functional oxides. These efforts focus on a synergy between (i) electronic structure calculations for properties predictions, (ii) phenomenological/empirical methods for examining phase stability as related to both phase segregation and temperature-dependent transitions and (iii) experimental validation through synthesis and characterization. We illustrate this philosophy by examining an inaugural study that seeks to discover novel functional oxides with high piezoelectric responses. Lastly, our results show progress towards developing a framework through which solid solutions can be studied to predict materials with enhanced properties that can be synthesized and remain active under device relevant conditions.
36 MATERIALS SCIENCE↗
A brief review on strain engineering of ferroelectric K x Na 1- x NbO 3 epitaxial thin films: Insights from phase-field simulations
Strains play a pivotal role in determining the phase equilibrium, domain configuration, and functional properties of the low-dimensional ferroelectrics. There is growing interest in the strain engineering of ferroelectric K x Na 1- x NbO 3 (KNN) epitaxial thin films, which exhibit excellent physical properties and promise as eco-friendly alternatives to lead-based ferroelectrics for microdevice applications. Further, advances have been made in understanding the phase equilibria and transitions, domains and domain walls, and their relations to the physical properties of KNN epitaxial thin films using a combination of experiments and theoretical modeling, particularly phase-field simulations. Here, we review recent progress in these aspects and showcase the phase-field method for establishing strain phase diagrams, elucidating the domain and domain wall structures at equilibrium, and predicting the structure–property relationships in ferroelectric KNN thin films. We also discuss challenges and opportunities to further advance our understanding of KNN thin films and potentially unlock new functionalities by leveraging phase-field simulations.
36 MATERIALS SCIENCE↗
Goals and Progress for Mil Handbook 17, Vol. 5 on Ceramic Matrix Composites: Testing and Characterization
The initial edition of the Mil Handbook 17, Vol. 5 on ceramic matrix composites (CMCs) was recently published. Part C of this CMC volume describes procedures for characterization of the thermal, physical, and mechanical properties of CMCs and subsequent data analysis procedures. As is the case for entire CMC volume, this chapter is a "work in progress" with sections on recommended test plans and matrices, data reduction, and test methods. This presentation will describe the current status in development of this section of the CMC volume and will highlight examples of critical issues that will be addressed in this volume. CMC systems are a different class of material than metals or polymer matrix composite with different mechanical response and failure modes, design rules, test methods, and characterization techniques. The CMC test protocols need to include guidance on how to generate enough reliable data in order to estimate, with reasonable confidence, the lower bounds of performance properties, such as strength and life. Strength data sets on two material systems, C/SiC and Nicalon/SiNC, and a creep rupture data set on C/SiC, will be presented to highlight this issue. The structural properties of CMC parts can sometimes be significantly different than those obtained from flat panels because of changes in fiber architecture often required to make shapes and spatial and lot-to-lot variations in processing conditions. To illustrate an example, the hoop tensile properties of SiC/SiC cylinders will be compared to properties obtained from flat panels fabricated from the same composites. These CMC testing-design issues are being defined and documented in the Mil Handbook 17 CMC volume.
Verrilli, Michael J.↗
Tunicamycin-induced endoplasmic reticulum stress inhibits chemoresistance of FaDu hypopharyngeal carcinoma cells in 3D collagen I cultures and in vivo
Highlights: • 3D collagen I culture induces chemoresistance of FaDu hypopharyngeal carcinoma cells. • Tunicamycin-induced ER stress inhibits chemoresistance in collagen I cultures. • Tunicamycin-induced ER stress potentiates anticancer efficacy in vivo. • Tunicamycin-induced ER stress inhibits TGF-β1 and modifies integrin β1 glycosylation. The prognosis in patients with advanced head and neck squamous cell carcinoma (HNSCC) is widely affected by the resistance to chemotherapy. As a culture scaffold, collagen I was showed to promote CSC (cancer stem cell) properties of cancer cells which could be used as in vitro models to study the chemoresistance in HNSCC. Endoplasmic reticulum (ER) stress is a cellular stress condition which could affect tumor progression and promote the anti-tumor effects of certain drugs. However, the impact of ER stress on collagen I induced CSC properties and chemoresistance of HNSCC cells has not been addressed. In this study we investigated the effects of tunicamycin (TM) induced ER stress on the stemness and sensitivity to chemotherapeutic drugs of FaDu hypopharyngeal carcinoma cells in 3D (three-dimensional) collagen I cultures and mouse xenograft models. Our study revealed that Collagen I scaffold promoted CSC properties and increased G1 population of FaDu cells in 3D cultures, accompanied by maturation of integrin β1 and enhanced activated TGF-β1 concentration. Compared to 2D (two-dimensional) cultured cells, cells in 3D Collagen I scaffold exhibited significantly increased resistance to chemotherapeutic drugs of cisplatin and paclitaxel. Further analysis revealed that TM induced ER stress preferentially attenuated chemoresistance of FaDu cells in 3D collagen I, downregulated their CSC properties and TGF-β1 concentration and resulted in deglycosylation of integrin β1. TM was further evaluated in the mouse xenograft models and showed significant tumor growth inhibition in combination with paclitaxel than either TM or paclitaxel alone. Taken together, Our findings suggest that TM-induced ER stress potentiates anticancer efficacy of FaDu cells in 3D cultures and in vivo, and highlight implications for targeting chemotherapy-resistant cancer stem cells under ER stress conditions.
60 APPLIED LIFE SCIENCES↗
Progress on ternary oxide-based photoanodes for use in photoelectrochemical cells for solar water splitting
Solar water splitting using photoelectrochemical cells (PECs) has emerged as one of the most promising routes to produce hydrogen as a clean and renewable fuel source. Among various semiconductors that have been considered as photoelectrodes for use in PECs, oxide-based photoanodes are particularly attractive because of their stability in aqueous media in addition to inexpensive and facile processing compared to other types of semiconductors. However, they typically suffer from poor charge carrier separation and transport. In the past few years, there has been tremendous progress in developing ternary oxide-based photoelectrodes, specifically, photoanodes. The use of ternary oxides provides more opportunities to tune the composition and electronic structure of the photoelectrode compared to binary oxides, thus providing more freedom to tune the photoelectrochemical properties. In this article, we outline the important characteristics to analyze when evaluating photoanodes and review the major recent progress made on the development of ternary oxide-based photoanodes. For each system, we highlight the favorable and unfavorable features and summarize the strategies utilized to address the challenges associated with each material. Finally, by combining our analyses of all the photoanodes surveyed in this review, we provide possible future research directions for each compound and an outlook for constructing more efficient oxide-based PECs. Overall, this review will provide a critical overview of current ternary oxide-based photoanodes and will serve as a platform for the design of future oxide-based PECs.
25 ENERGY STORAGE↗
Status of Lattice QCD Calculations of One and Two-Nucleon Matrix Elements
Lattice QCD calculations of basic hadronic quantities are now often performed with systematic control over the physical pion mass, continuum and infinite volume limits. This progress signals a new era in which lattice QCD will be used to compute basic properties of hadrons, nucleons and light nuclei directly from the Standard Model (SM). In particular, we will be able to use lattice QCD, combined with Effective Field Theory, to make quantitative statements about the interaction of SM matter and potential beyond the SM physics ranging from direct dark matter detection to permanent electric dipole moments. I will briefly review the status and challenges of lattice QCD calculations of select one- and two-nucleon matrix elements. These calculations are significantly more challenging than the basic quantities computed with all systematics controlled, but substantial progress is being made.
Walker-Loud, Andre↗
Review of Progress in Atomic Force Microscopy
The study of biological samples is one of the most attractive and innovative fields of application of atomic force microscopy AFM. Recent breakthroughs in software and hardware have revolutionized this field and this paper reports on recent trends and describes examples of applications on biological samples. Originally developed for high-resolution imaging purposes, the AFM also has unique capabilities as a nano-indentor to probe the dynamic visco-elastic material properties of living cells in culture. In particular, AFM elastography combines imaging and indentation modalities to map the spatial distribution of cell mechanical properties, which in turn reflect the structure and function of the underlying structure. This paper describes the progress and development of atomic force microscopy as applied to animal and plant cell structures.
47 OTHER INSTRUMENTATION↗
Few-Body Bound States and Resonances in Finite Volume
Since the pioneering work of Lüscher in the 1980s it is well known that considering quantum systems in finite volume, specifically, finite periodic boxes, can be used as a powerful computational tool to extract physical observables. While this formalism has been worked out in great detail in the two-body sector, much effort is currently being invested into deriving analogous relations for systems with more constituents. This work is relevant not only for nuclear physics, where lattice methods are now able to calculate few- and many-nucleon states, but also for other fields such as simulations of cold atoms. This article discusses recent progress regarding the extraction of few-body bound-state and resonance properties from finite-volume calculations of systems with an arbitrary number of constituents.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Structure and Dynamics of Polysulfide Clusters in a Nonaqueous Solvent Mixture of 1,3-Dioxolane and 1,2-Dimethoxyethane
Molecular clustering and associated dynamic processes of lithium polysulfide species were unraveled using classical molecular dynamics and ab initio metadynamics calculations. The spectroscopic signatures of polysulfide clusters were analyzed using a multimodal analysis including experimental and computational nuclear magnetic resonance (NMR) and X-ray absorption spectroscopies. Lithium polysulfide solutes (Li 2 S 4 , Li 2 S 6 , and Li 2 S 8 ) and their mixtures in a 1,3-dioxolane and 1,2-dimethoxyethane (DOL/DME) solvent undergo aggregation driven by intramolecular lithium–sulfur (Li–S) interactions, leading to distributions of cluster sizes, which could critically influence the functioning of lithium–sulfur batteries. Representative polysulfide clusters with systematic increases in molecular size were extracted from the classical molecular dynamics trajectories for subsequent structural and spectroscopic property calculations using density functional theory analysis. Structural analysis of these clusters reveals progressively decreasing solvent involvement in Li+ coordination varying from Li 2 S 4 to Li 2 S 8 , with more pronounced variation and changes in DME compared with those in DOL. These observations are reflected in the analysis of the experimental and theoretical 7 Li and 17 O NMR chemical shifts and pulsed field gradient-NMR diffusion measurements. A comparison of experimental and theoretical S K-edge X-ray absorption near edge spectra shows that relatively large lithium sulfide chain clusters are likely to occur in the DOL/DME-solvated lithium sulfide systems. Ab initio metadynamics simulations and NMR analysis indicate that Li + solvated by only the solvent can occur through Li + dissociation from sulfide chains. However, the occurrence of “sulfide-free” Li + is a minor mechanism compared with the dynamic aggregation and shuttling processes of polysulfide solvates in DOL/DME-based electrolytes of Li–S batteries. Overall, atomistic insights gained about clustering and lithium exchange dynamics will be critical for the predictive understanding of the polysulfide shuttling and nucleation process that dictates the Li–S battery performance.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Viewing Optical Processes at the Nanoscale: Combining Scanning Tunneling Microscopy and Optical Spectroscopy
The combination of optical spectroscopy and scanning tunneling microscopy techniques has the potential to yield the unambiguous single-molecule level insight required to fully understand the complex structure–property relationship of emerging material systems. In this Perspective, we highlight the recent progress of single-molecule absorption detected by scanning tunneling microscopy (SMA-STM) to investigate light–matter interactions of supported (nano)particles, quantum dots, and molecular and thin films at the nanoscale. We further show how the SMA-STM technique has been recently extended to expand the classes of materials that can be investigated as well as recent design modifications that enable both time-resolved imaging and tomography. Finally, we hypothesize how these modifications can be further leveraged to advance our current knowledge of light–matter interactions and how the resulting nanoscale insight can be implemented for future material applications.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Can Single-Walled Carbon Nanotube Diameter Be Defined by Catalyst Particle Diameter?
The need of designing and controlling single-walled carbon nanotube (SWCNT) properties is a challenge in a growing nanomaterials-related industry. Recently, great progress has been made experimentally to selectively control SWCNT diameter and chirality. However, there is not yet a complete understanding of the synthesis process, and there is a lack of mathematical models that explain nucleation and diameter selectivity of stable carbon allotropes. Here, in situ analysis of chemical vapor deposition SWCNT synthesis confirms that the nanoparticle-to-nanotube diameter ratio varies with the catalyst particle size. It is found that the tube diameter is larger than that of the particle below a specific size (dc ≈ 2 nm) and above this value is smaller than particle diameters. Additionally, to explain these observations, we develop a statistical mechanics based model that correlates possible energy states of a nascent tube with the catalyst particle size. This model incorporates the equilibrium distance between the nucleating SWCNT layer and the metal catalyst (e.g., Fe, Co, and Ni) evaluated with density functional theory (DFT) calculations. The theoretical analysis explains and predicts the observed correlation between tube and solid particle diameters during growth of supported SWCNTs. This work also brings together previous observations related to the stability condition for SWCNT nucleation. Tests of the model against various published data sets and our own experimental results show good agreement, making it a promising tool for evaluating SWCNT synthesis processes.
36 MATERIALS SCIENCE↗