Can chemical short-range order be transformed into a practical alloy-engineering tool?
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Pei, Zongrui (ORCID:0000000307484629)↗
Engineering topics
Zhang, Fan
Publications and source records attributed to Zhang, Fan.
Evaluating Methods of Software Bill of Materials Generation to Enhance Nuclear Power Plant Cybersecurity
Instrumentation and control (I&C) systems in nuclear power plants (NPPs) are potential targets of cyberattacks and can prove deleterious for the safety of the NPPs. A Software Bill of Materials (SBOM) provides a detailed list of the various components and their dependencies in software, which helps in vulnerability and risk assessment for cyber hygiene and situational awareness. For an NPP, the process of generating an accurate SBOM report can be complex due to the legacy systems and firmware binaries involved. While most current SBOM tools are focused more on modern internet technology software, this research provides insights and guidelines for an NPP to generate an accurate and efficient SBOM. Here, the paper proposes a new methodology to help NPPs categorize software and use appropriate tools to generate SBOMs for their digital I&C systems.
SBOM↗
Nanoscale Control of Intrinsic Magnetic Topological Insulator MnBi 2 Te 4 Using Molecular Beam Epitaxy: Implications for Defect Control
Intrinsic magnetic topological insulators have emerged as a promising platform to study the interplay between the topological surface states and ferromagnetism. This unique interplay can give rise to a variety of exotic quantum phenomena, including the quantum anomalous Hall effect and axion insulating states. Here, in this study, utilizing molecular beam epitaxy (MBE), we present a comprehensive study of the growth of MnBi 2 Te 4 thin films on Si (111), epitaxial graphene, and highly ordered pyrolytic graphite substrates. By combining a suite of in situ characterization techniques, we obtain critical insights into the nanoscale control of MnBi 2 Te 4 epitaxial growth. First, we extract the free energy landscape for the epitaxial relationship as a function of the in-plane angular distribution. Then, by employing an optimized layer-by-layer growth, we determine the chemical potential and Dirac point of the thin film at different thicknesses and how this quantity is manifested by the dopant compensation from different antisite defects. Overall, these results establish a foundation for understanding the growth kinetics of MnBi 2 Te 4 and pave the way for future applications of MBE-grown thin films in emerging topological quantum materials.
36 MATERIALS SCIENCE↗
Gcn2 structurally mimics and functionally repurposes the HisRS enzyme for the integrated stress response
Protein kinase Gcn2 attenuates protein synthesis in response to amino acid starvation while stimulating translation of a transcriptional activator of amino acid biosynthesis. Gcn2 activation requires a domain related to histidyl-tRNA synthetase (HisRS), the enzyme that aminoacylates tRNA His . While evidence suggests that deacylated tRNA binds the HisRS domain for kinase activation, ribosomal P-stalk proteins have been implicated as alternative activating ligands on stalled ribosomes. We report crystal structures of the HisRS domain ofChaetomium thermophilumGcn2 that reveal structural mimicry of both catalytic (CD) and anticodon-binding (ABD) domains, which in authentic HisRS bind the acceptor stem and anticodon loop of tRNA His . Elements for forming histidyl adenylate and aminoacylation are lacking, suggesting that Gcn2 HisRS was repurposed for kinase activation, consistent with mutations in the CD that dysregulate yeast Gcn2 function. Substituting conserved ABD residues well positioned to contact the anticodon loop or that form a conserved ABD–CD interface impairs Gcn2 function in starved cells. Mimicry in Gcn2 HisRS of two highly conserved structural domains for binding both ends of tRNA—each crucial for Gcn2 function—supports that deacylated tRNAs activate Gcn2 and exemplifies how a metabolic enzyme is repurposed to host new local structures and sequences that confer a novel regulatory function.
Science & Technology - Other Topics↗
Structure Development in Cross-Linked, Soybean Oil-based Waterborne Polyurethanes
Development of waterborne polyurethanes (WPU) using bio-based sources represents a step towards sustainable materials science and industry. We synthesized bio-based cationic water-dispersed crosslinked polyurethanes from high oleic soybean oil (HOSO) polyol, isophorone diisocyanate, and methyldiethanol amine, with varying ionic group contents after neutralization with acetic acid. Our primary objective was to analyze how crosslinking affects the dispersion process and film properties in multifunctional systems. The synthesis-structure-property relationship is elucidated through comprehensive analyses of the products at different stages of the synthesis. The dispersion of the WPU particles in water must occur prior to gelation during the final preparation, leading to incomplete conversion and the formation of imperfect networks. Insight into the synthesis process and polymer structure was gained by simulating polymer network parameters. Morphological analyses using synchrotron-based X-ray scattering and atomic force microscopy revealed a hierarchical structure within the WPU films. Importantly, all the films prepared in this study, without using coalescence agents, have low water absorption and high water contact angles, demonstrating their potential for textile and leather coatings and other applications.
bio-based polymers↗
Bridging length scales in hard materials with ultra-small angle X-ray scattering – a critical review
Owing to their exceptional properties, hard materials such as advanced ceramics, metals and composites have enormous economic and societal value, with applications across numerous industries. Understanding their microstructural characteristics is crucial for enhancing their performance, materials development and unleashing their potential for future innovative applications. However, their microstructures are unambiguously hierarchical and typically span several length scales, from sub-ångstrom to micrometres, posing demanding challenges for their characterization, especially for in situ characterization which is critical to understanding the kinetic processes controlling microstructure formation. This review provides a comprehensive description of the rapidly developing technique of ultra-small angle X-ray scattering (USAXS), a nondestructive method for probing the nano-to-micrometre scale features of hard materials. USAXS and its complementary techniques, when developed for and applied to hard materials, offer valuable insights into their porosity, grain size, phase composition and inhomogeneities. We discuss the fundamental principles, instrumentation, advantages, challenges and global status of USAXS for hard materials. Using selected examples, we demonstrate the potential of this technique for unveiling the microstructural characteristics of hard materials and its relevance to advanced materials development and manufacturing process optimization. We also provide our perspective on the opportunities and challenges for the continued development of USAXS, including multimodal characterization, coherent scattering, time-resolved studies, machine learning and autonomous experiments. Our goal is to stimulate further implementation and exploration of USAXS techniques and inspire their broader adoption across various domains of hard materials science, thereby driving the field toward discoveries and further developments.
36 MATERIALS SCIENCE↗
An integrated modeling framework with open architecture for phase field simulation of multi-component alloys
An integrated modeling framework (PanPhaseField) has been developed, which enables a direct and fast coupling between CALPHAD calculations and large-scale phase field simulations for multi-component alloys. Further, it adopts an open architecture allowing for integration of user-defined phase field models in a plug-and-play manner by taking full advantage of the user-friendly graphical interface of Pandat software. The developed modeling platform becomes an enabling tool that can be used to simulate the evolution of spatially varying microstructures of industrial complex alloys for various engineering applications.
36 MATERIALS SCIENCE↗
Outcomes and Conclusions from the 2022 AM Bench Measurements, Challenge Problems, Modeling Submissions, and Conference
The Additive Manufacturing Benchmark Test Series (AM Bench) provides rigorous measurement data for validating additive manufacturing (AM) simulations for a broad range of AM technologies and material systems. AM Bench includes extensive in situ and ex situ measurements, simulation challenges for the AM modeling community, and a corresponding conference series. In 2022, the second round of AM Bench measurements, challenge problems, and conference were completed, focusing primarily upon laser powder bed fusion (LPBF) processing of metals, and both material extrusion processing and vat photopolymerization of polymers. In all, more than 100 people from 10 National Institute of Standards and Technology (NIST) divisions and 21 additional organizations were directly involved in the AM Bench 2022 measurements, data management, and conference organization. The international AM community submitted 138 sets of blind modeling simulations for comparison with the in situ and ex situ measurements, up from 46 submissions for the first round of AM Bench in 2018. Analysis of these submissions provides valuable insight into current AM modeling capabilities. The AM Bench data are permanently archived and freely accessible online. The AM Bench conference also hosted an embedded workshop on qualification and certification of AM materials and components.
36 MATERIALS SCIENCE↗
A full-scope, high-fidelity simulator-based hardware-in-the-loop testbed for comprehensive nuclear power plant cybersecurity research
Nuclear power plant (NPP) cybersecurity research often relies on hardware-in-the-loop (HIL) testbeds that integrate real hardware components into simulated environments. These testbeds allow researchers to identify vulnerabilities, evaluate attack impacts, and test security measures in a controlled setting. Furthermore, previous HIL testbeds lacked fidelity to accurately represent real nuclear systems, limiting the scope of cybersecurity analysis. This study presents the creation of a HIL testbed, devised upon a full-scope, high-fidelity NPP simulator, to facilitate realistic and comprehensive cybersecurity research. To demonstrate its capabilities, the control logic for the steam generator water level was migrated from the simulator to an external programmable logic controller. As a practical application of the developed testbed, supply chain attack scenarios were simulated by injecting malicious code into the controller logic, and the effects of manipulating sensor inputs and control commands were observed. While this HIL testbed provides more detailed simulations, enhanced realism, and wider applicability compared to other options utilizing a less complex simulator, it is also more intricate and costly. For this reason, we include a detailed comparison with some alternative architectures to aid fellow researchers and practitioners in the selection of a suitable HIL architecture based on specific research objectives.
47 OTHER INSTRUMENTATION↗
A nuclear power plant digital twin for developing robot navigation and interaction
As robot technologies are rapidly improving, an increasing number of new ideas on utilizing robots for automated operation and maintenance tasks in nuclear power plants (NPPs) are being studied. However, due to safety concerns, researchers hardly found opportunities to test their new robot solutions on physical NPPs. In that sense, an efficient and realistic simulation environment plays a vital role in the development of automation systems for an NPP. In this paper, we propose the design of a 3D digital twin system capable of simulating NPP in real-time. This system obtains the data from a full-scope NPP simulator to reproduce the operating conditions of the plant. In addition, a scenario of a team of robots performing inspection tasks like temperature and pressure measurements will highlight its usability. This system enables development of intelligent robot swarms to deploy for inspection and maintenance purposes. It will positively impact autonomous control and operations for many types of reactors by reducing uncertainty in autonomous control and providing the tools necessary for remote intervention.
Energy & Fuels↗
Precision Calcination Mechanism of CaCO 3 to High-Porosity Nanoscale CaO CO 2 Sorbent Revealed by Direct In Situ Observations
Deploying energy storage and carbon capture at scale is hindered by the substantial endothermic penalty of decomposing CaCO 3 to CaO and CO 2 , and the rapid loss of CO 2 absorption capacity by CaO sorbent particles due to sintering at the high requisite decomposition temperatures. The decomposition reaction mechanism underlying sorbent deactivation remains unclear at the atomic level and nanoscale due to past reliance on postmortem characterization methods with insufficient spatial and temporal resolution. Thus, elucidating the important CaCO 3 decomposition reaction pathway requires direct observation by time-resolved (sub-)nanoscale methods. Here, chemical and structural dynamics during the decomposition of CaCO 3 nanoparticles to nanoporous CaO particles comprising high-surface-area CaO nanocrystallites are examined. Comparing in situ transmission electron microscopy (TEM) and synchrotron X-ray diffraction experiments gives key insights into the dynamics of nanoparticle calcination, involving anisotropic CaCO 3 thermal distortion before conversion to thermally dilated energetically stable CaO crystallites. Time-resolved TEM uncovered a novel CaO formation mechanism involving heterogeneous nucleation at extended CaCO 3 defects followed by sweeping reaction front motion across the initial CaCO 3 particle. These observations clarify longstanding, yet incomplete, reaction mechanisms and kinetic models lacking accurate information about (sub-)nanoscale dynamics, while also demonstrating calcination of CaCO 3 without sintering through rapid heating and precise temperature control.
36 MATERIALS SCIENCE↗
Phase Composition and Phase Transformation of Additively Manufactured Nickel Alloy 718 AM Bench Artifacts
Additive manufacturing (AM) technologies offer unprecedented design flexibility but are limited by a lack of understanding of the material microstructure formed under their extreme and transient processing conditions and its subsequent transformation during post-build processing. As part of the 2022 AM Bench Challenge, sponsored by the National Institute of Standards and Technology, this study focuses on the phase composition and phase evolution of AM nickel alloy 718, a nickel-based superalloy, to provide benchmark data essential for the validation of computational models for microstructural predictions. Here, we employed high-energy synchrotron X-ray diffraction, in situ synchrotron X-ray scattering, as well as high-resolution transmission electron microscopy for our analyses. The study uncovers critical aspects of the microstructure in its as-built state, its transformation during homogenization, and its phase evolution during subsequent aging heat treatment. Specifically, we identified secondary phases, monitored the dissolution and coarsening of microstructural elements, and observed the formation and stability of γ ’ and γ ” phases. The results provide the rigorous benchmark data required to understand the atomic and microstructural transformations of AM nickel alloy 718, thereby enhancing the reliability and applicability of AM models for predicting phase evolution and mechanical properties.
36 MATERIALS SCIENCE↗
Quantum octets in high mobility pentagonal two-dimensional PdSe 2
Two-dimensional (2D) materials have drawn immense interests in scientific and technological communities, owing to their extraordinary properties and their tunability by gating, proximity, strain and external fields. For electronic applications, an ideal 2D material would have high mobility, air stability, sizable band gap, and be compatible with large scale synthesis. Here we demonstrate air stable field effect transistors using atomically thin few-layer PdSe 2 sheets that are sandwiched between hexagonal BN (hBN), with large saturation current > 350 μA/μm, and high field effect mobilities of ~ 700 and 10,000 cm 2 /Vs at 300 K and 2 K, respectively. At low temperatures, magnetotransport studies reveal unique octets in quantum oscillations that persist at all densities, arising from 2-fold spin and 4-fold valley degeneracies, which can be broken by in-plane and out-of-plane magnetic fields toward quantum Hall spin and orbital ferromagnetism.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Atomic-scale manipulation of polar domain boundaries in monolayer ferroelectric In 2 Se 3
Domain boundaries have been intensively investigated in bulk ferroelectric materials and two-dimensional materials. Many methods such as electrical, mechanical and optical approaches have been utilized to probe and manipulate domain boundaries. So far most research focuses on the initial and final states of domain boundaries before and after manipulation, while the microscopic understanding of the evolution of domain boundaries remains elusive. In this paper, we report controllable manipulation of the domain boundaries in two-dimensional ferroelectric In 2 Se 3 with atomic precision using scanning tunneling microscopy. We show that the movements of the domain boundaries can be driven by the electric field from a scanning tunneling microscope tip and proceed by the collective shifting of atoms at the domain boundaries. Our density functional theory calculations reveal the energy path and evolution of the domain boundary movement. The results provide deep insight into domain boundaries in two-dimensional ferroelectric materials and will inspire inventive applications of these materials.
36 MATERIALS SCIENCE↗
Tuning commensurability in twisted van der Waals bilayers
Moiré superlattices based on van der Waals bilayers created at small twist angles lead to a long wavelength pattern with approximate translational symmetry. At large twist angles ( θ t ), moiré patterns are, in general, incommensurate except for a few discrete angles. Here we show that large-angle twisted bilayers offer distinctly different platforms. More specifically, by using twisted tungsten diselenide bilayers, we create the incommensurate dodecagon quasicrystals at θ t = 30° and the commensurate moiré crystals at θ t = 21.8° and 38.2°. Further, valley-resolved scanning tunnelling spectroscopy shows disparate behaviours between moiré crystals (with translational symmetry) and quasicrystals (with broken translational symmetry). In particular, the K valley shows rich electronic structures exemplified by the formation of mini-gaps near the valence band maximum. These discoveries demonstrate that bilayers with large twist angles offer a design platform to explore moiré physics beyond those formed with small twist angles.
36 MATERIALS SCIENCE↗
Iron-rich permanent magnet
The disclosure is directed to an iron-nitride material having a polycrystalline microstructure including a plurality of elongated crystallographic grains with grain boundaries, the iron-nitride material including at least one of an α″-Fe16N2 phase and a body-center-tetragonal (bct) phase comprising Fe and N. The disclosure is also directed a method producing an iron-nitride material. The method includes some combinations of preparing a raw material comprising iron, carrying out a microstructure build-up by annealing the prepared raw material at an elevated temperature and subsequently quenching the prepared raw material to produce a microstructure build-up material, annealing the microstructure build-up material, reducing the microstructure build-up material in a hydrogen environment, nitriding the reduced material to produce a nitrided material and subsequently quenching the nitrided material to a martensitic transformation temperature, stress annealing the nitrided material, and magnetic field annealing the stress-annealed material.
Wang, Jian-Ping↗
The Efficacy and Safety of an Intra-articular Dual-Acting Antibacterial Agent (TNP-2092) for Implant Infection–Associated Methicillin-Resistant Staphylococcus aureus
Abstract Owing to the presence of microbial biofilm on the implant, the eradication of biofilm-associated infections poses a challenge for antibiotic therapies. The study aimed to investigate the efficacy and safety of the novel antibiotic agent TNP-2092 in the context of implant infections. In vivo, rats with periprosthetic joint infection (PJI) treated with antibiotics showed an increase in body weight and decrease in swelling, temperature, and width of knee, compared with the control group. Meanwhile, inflammatory markers in synovium and serum were decreased in the TNP-2092 group, consistent with the pathological results. Moreover, TNP-2092 was effective in eliminating bacteria and disruption biofilm formation, and further alleviated the abnormal bone absorption and reactive bone changes around the prosthesis. In conclusion, intra-articular injection of TNP-2092 is safe and effective in treating knee PJI in a rat model. The study provides a foundation for the future utilization of TNP-2092 in the management of implant-related infections.
Dai, Tianyu↗