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Probing the High-Entropy Concept Through the Irradiation Response of Near-Equimolar (CrNbTaTiW)C Ceramic Coatings

High Entropy Alloys & materials 2024年 1-10页

作者： Osinger, Barbara Tunes, Matheus A. Willenshofer, Patrick Greaves, Graeme Ström, Petter Malinovskis, Paulius Vishnyakov, Vladimir M. Lewin, Erik Fritze, Stefan Department of Chemistry – Ångström Uppsala University Uppsala Sweden Materials Science and Technology Division Los Alamos National Laboratory Los Alamos USA Chair of Nonferrous Metallurgy Montanuniversität Leoben Austria School of Computing and Engineering University of Huddersfield Huddersfield UK Department of Physics and Astronomy Applied Nuclear Physics Uppsala University Uppsala Sweden

High-entropy ceramics have been studied as potential candidates for applications in extreme environments, such as nuclear fusion reactors. Their beneficial properties and increased radiation tolerance are often attributed to their compositional complexity achieved through equimolarity. A near-equimolar (CrNbTaTiW)C carbide, obtained by magnetron sputtering, was investigated using in situ TEM whilst being exposed to 300-keV Xe heavy ion irradiation at 573 K. The material did not show structural changes or amorphisation after irradiation to 8.5 dpa. The pristine material showed partial elemental segregation of Cr and Ti and after irradiation redistribution and homogenisation of the solid solution was observed. Furthermore, the coating showed signs of erosion damage near the surface and along some of the grain boundaries, likely due to sputtering during the energetic particle bombardment. This work suggests the response to irradiation in these novel multicomponent ceramics to be multifaceted—determined by an interplay of composition, microstructure, and constituent elements’ chemistry—going beyond simply equimolarity.

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Reactive single-step hot-pressing and magnetocaloric performance of polycrystalline Fe2Al1.15-xB2GexGax (x = 0, 0.05) MAB phases

Reactive single-step hot-pressing and magnetocaloric perform...

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Magnetic Conference - Short Papers (INTERMAG Short Papers), IEEE International

作者： Benedikt Beckmann Tarek A. El-Melegy David Koch Ulf Wiedwald Michael Farle Fernando Maccari Joshua Snyder Konstantin P. Skokov Michel W. Barsoum Oliver Gutfleisch Institute of Materials Science Technical University of Darmstadt Darmstadt Germany Department of Materials Science & Engineering Drexel University Philadelphia PA United States Faculty of Physics and Center for Nanointegration Duisburg-Essen University of Duisburg-Essen Duisburg Germany

Reactive single-step hot-pressing at 1473 K and 35 MPa for 4 h produces dense, bulk, near single-phase, low-cost and low-criticality Fe 2 Al 1.15 B 2 and Fe 2 Al 1.1 B 2 Ge 0.05 Ga 0.05 MAB samples, showing a second-order magnetic phase transition with favorable magnetocaloric properties around room temperature. The magnetic as well as magnetocaloric properties can be tailored upon Ge and Ga doping, leading to an increase of Curie temperature and spontaneous magnetization. The maximum isothermal entropy change of hot-pressed Fe 2 Al 1.15 B 2 in magnetic field changes of 2 and 5 T amounts to 2.5 and 5 J(kgK) -1 at 287.5 K and increases by Ge and Ga addition to 3.1 and 6.2 J(kgK) -1 at 306.5 K, respectively. The directly measured maximum adiabatic temperature change is improved by the composition modification from 0.9 to 1.1 K in magnetic field changes of 1.93 T. Overall, we demonstrate that hot-pressing provides a much faster, more scalable and processing cost reducing alternative compared to conventional synthesis routes to produce heat exchangers for magnetic cooling devices. Therefore, our criticality assessment shows that hot-pressed Fe-based MAB phases provide a promising compromise of material and processing cost, criticality and magnetocaloric performance, demonstrating the potential for low-cost and low-criticality magnetocaloric applications around room temperature.

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Matbench Discovery - A framework to evaluate machine learning crystal stability predictions

arXiv

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arXiv 2023年

作者： Riebesell, Janosh Goodall, Rhys E.A. Benner, Philipp Chiang, Yuan Deng, Bowen Ceder, Gerbrand Asta, Mark Lee, Alpha A. Jain, Anubhav Persson, Kristin A. Department of Physics University of Cambridge United Kingdom Lawrence Berkeley National Laboratory United States Germany Department of Materials Science and Engineering University of California - Berkeley United States

The rapid adoption of machine learning (ML) in domain sciences necessitates best practices and standardized benchmarking for performance evaluation. We present Matbench Discovery, an evaluation framework for ML energy models, applied as pre-filters for high-throughput searches of stable inorganic crystals. This framework addresses the disconnect between thermodynamic stability and formation energy, as well as retrospective vs. prospective benchmarking in materials discovery. We release a Python package to support model submissions and maintain an online leaderboard, offering insights into performance trade-offs. To identify the best-performing ML methodologies for materials discovery, we benchmarked various approaches, including random forests, graph neural networks (GNNs), one-shot predictors, iterative Bayesian optimizers, and universal interatomic potentials (UIP). Our initial results rank models by test set F1 scores for thermodynamic stability prediction: EquiformerV2 + DeNS > Orb > SevenNet > MACE > CHGNet > M3GNet > ALIGNN > MEGNet > CGCNN > CGCNN+P > Wrenformer > BOWSR > Voronoi fingerprint random forest. UIPs emerge as the top performers, achieving F1 scores of 0.57–0.82 and discovery acceleration factors (DAF) of up to 6x on the first 10k stable predictions compared to random selection. We also identify a misalignment between regression metrics and task-relevant classification metrics. Accurate regressors can yield high false-positive rates near the decision boundary at 0 eV/atom above the convex hull. Our results demonstrate UIPs’ ability to optimize computational budget allocation for expanding materials databases. However, their limitations remain underexplored in traditional benchmarks. We advocate for task-based evaluation frameworks, as implemented here, to address these limitations and advance ML-guided materials discovery. © 2023, CC BY.

关键词： Budget control

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Screening the Tizrhfnbvmota Refractory High-Entropy Alloys with Multi-Property Constraints

SSRN

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SSRN 2024年

作者： Sun, Ruixia Yin, Haiqing Liu, Jie Xie, Shuyi Zhang, Cong Zhang, Ruijie Wang, Yongwei Khan, Dil Faraz Qu, Xuanhui Collaborative Innovation Center of Steel Technology University of Science and Technology Beijing Beijing100083 China Beijing Advanced Innovation Center for Materials Genome Engineering University of Science and Technology Beijing Beijing100083 China Department of Physics University of Science and Technology Bannu Bannu28100 Pakistan Beijing Key Laboratory of Materials Genome Engineering University of Science and Technology Beijing Beijing100083 China Institute of Materials Intelligent Technology Liaoning Academy of Materials Shenyang110004 China Semiconductor corporation Shandong266426 China

Refractory high-entropy alloys with extremely high temperature mechanical properties, have created a growing interest in aerospace applications. However, multiple principal alloying elements are a challenge in finding an appropriate and affordable alloy for specific applications. A multi-objective composition design method based on machine learning and thermodynamic calculation was proposed to screen alloys in immense space. Three new TiZrHfNbVMoTa refractory high-entropy alloys were found out of several hundred thousand candidates. The alloys all meet the design objectives, proving the effectiveness of this strategy. Additionally, a strength-and-ductility synergy is improved with a fracture strain of >60% and yield strength of 1056 MPa at room temperature. © 2024, The Authors. All rights reserved.

关键词： High-entropy alloys

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Synergistic antibacterial activity of physical-chemical multi-mechanism by TiO2 nanorod arrays for safe biofilm eradication on implant

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Bioactive materials 2021年第1期6卷 12-25页

作者： Xiangyu Zhang Guannan Zhang Maozhou Chai Xiaohong Yao Weiyi Chen Paul KChu Laboratory of Biomaterial Surfaces&Interfaces Institute of New Carbon MaterialsTaiyuan University of TechnologyTaiyuan030024China College of Biomedical Engineering Taiyuan University of TechnologyTaiyuan030024China Second Hospital of Shanxi Medical University Taiyuan030024China Department of Physics Department of Materials Science and EngineeringDepartment of Biomedical EngineeringCity University of Hong KongTat Chee AvenueKowloonHong KongChina

Treatment of implant-associated infection is becoming more challenging,especially when bacterial biofilms form on the surface of the *** multi-mechanism antibacterial methods to combat bacterial biofilm infections by the synergistic effects are superior to those based on single modality due to avoiding the adverse effects arising from the *** this work,TiO2 nanorod arrays in combination with irradiation with 808 nearinfrared(NIR)light are proven to eradicate single specie biofilms by combining photothermal therapy,photodynamic therapy,and physical killing of *** TiO2 nanorod arrays possess efficient photothermal conversion ability and produce a small amount of reactive oxygen species(ROS).Physiologically,the combined actions of hyperthermia,ROS,and puncturing by nanorods give rise to excellent antibacterial properties on titanium requiring irradiation for only 15 min as demonstrated by our experiments conducted in vitro and in *** importantly,bone biofilm infection is successfully treated efficiently by the synergistic antibacterial effects and at the same time,the TiO2 nanorod arrays improve the new bone formation around *** this protocol,besides the biocompatible TiO2 nanorod arrays,an extra photosensitizer is not needed and no other ions would be *** findings reveal a rapid bacteria-killing method based on the multiple synergetic antibacterial modalities with high biosafety that can be implemented in vivo and obviate the need for a second *** concept and antibacterial system described here have large clinical potential in orthopedic and dental applications.

关键词： Titanium implants TiO2 nanorod Anti-biofilm Physical insertion Light-triggered therapy

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Effect of chemical ordering annealing on superelasticity of Ni-Mn-Ga-Fe ferromagnetic shape memory alloy microwires

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Chinese physics B 2020年第5期29卷 414-419页

作者： Yanfen Liu Xuexi Zhang Hongxian Shen Jianfei Sun Qinan Li Xiaohua Liu Jianjun Li Weidong Cheng Department of Physics Qiqihar UniversityQiqihar 161006China School of Materials Science and Engineering Harbin Institute of TechnologyHarbin 150001China

Ni50Mn25Ga20Fe5 ferromagnetic shape memory alloy microwires with diameters of^30-50μm and grain sizes of^2-5μm were prepared by melt-extraction technique.A step-wise chemical ordering annealing was carried out to improve the superelasticity strain and recovery ratio which were hampered by the internal stress,compositional inhomogeneity,and high-density defects in the as-extracted Ni50Mn25Ga20Fe5 *** annealed microwires exhibited enhanced atomic ordering degree,narrow thermal hysteresis,and high saturation magnetization under a low magnetic *** a result,the annealed microwire showed decreased superelastic critical stress,improved reversibility,and a high superelastic strain(1.9%)with a large recovery ratio(>96%).This kind of filamentous material with superior superelastic effects may be promising materials for minor-devices.

关键词： Ni-Mn-Ga-Fe microwire chemical ordering annealing martensite transformation superelasticity

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Core/Shell-Like Magnetic Structure and Optical Properties in CuO Nanoparticles Synthesized by Green Route

ACS Sustainable Resource Management

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ACS Sustainable Resource Management 2024年第11期1卷 2472-2481页

作者： Latika Mishra Vinod Kumar Dwivedi Hanuma Kumar Dara Vishal Kumar Chakradhary Sairam Ithineni Akila G. Prabhudessai Shamshun Nehar Department of Zoology Ranchi University Ranchi Jharkhand 834008 India Department of Materials Science and Engineering Tel Aviv University Ramat Aviv Tel Aviv 6997801 Israel RF Nanocomposites Pvt. Ltd. Startup Incubation and Innovation Centre (SIIC) Indian Institute of Technology Kanpur 208016 India Institute of Physics Bhubaneswar Bhubaneswar 751005 India Department of Physics Indian Institute of Science Bengaluru 560012 India

We report a core/shell-like magnetic structure at room temperature in nonstoichiometric CuO nanoparticles (NPs) synthesized by a green route usingPhyllanthus niruriwhole plant extract over leaf extract. The XRD pattern analyzed by Rietveld refinement confirms single phase formation of CuO NPs crystals in a monoclinic structure with space group C2/C. SEM and TEM microstructures reveal agglomeration of NPs, spherical in shape with an average particle size of 20 nm. The FTIR spectrum confirms the plant derivatives and its biomolecules and functional group associated with the CuO NPs. The core level XPS of Cu-2p and O-1s suggests the presence of oxygen vacancies and coexistence of mixed oxidation states of Cu, i.e., Cu2+and Cu3+. UV–visible absorption spectra show enhancement in the optical band gap energy (Eg∼ 2.9 eV) along with a strong absorption peak at wavelength ∼244 nm, which is not observed in previously reported literature [Kalarani, G.; Lekha, N. C.; Arunkumar, ***. Romanian Soc. Cell Biol.2021,25, 12900; Hemashree, S.; Pruthvi, M. L.; Mahesh, M. ***. J. Res. Appl. Sci. Eng. Technol.2023,11, 459]. It is likely due to the surface plasmon resonance. The investigation of magnetization of CuO NPs synthesized by PN extract is entirely missing [Kalarani, G.; Lekha, N. C.; Arunkumar, ***. Romanian Soc. Cell Biol.2021,25, 12900; Hemashree, S.; Pruthvi, M. L.; Mahesh, M. ***. J. Res. Appl. Sci. Eng. Technol.2023,11, 459]. M-H results reveal room temperature ferromagnetism at a low field (0.3 T) with a coercive field of 0.02 T along with the absence of saturation magnetization. The M-T result indicates a magnetic transition temperature beyond 350 K with a significant bifurcation between both branches of magnetic susceptibilities χFCand χZFC. Overall results suggest a core/shell-like magnetic structure, where the inner part exhibits a strong antiferromagnetic order and the outer surface behaves like a weak disordered ferromagnet due to uncompensated surface spins

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A Novel Quantum-Classical Hybrid Algorithm for Determining Eigenstate Energies in Quantum Chemistry

arXiv

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arXiv 2024年

作者： Xie, Qing-Xing Zhao, Yan Department of Physics Hubei University Wuhan430062 China College of Materials Science and Engineering Sichuan University Chengdu610065 China The Institute of Technological Sciences Wuhan University Wuhan430072 China

Developing efficient quantum computing algorithms is crucial for addressing computationally challenging problems across various fields. In this paper, we present a novel quantum algorithm, denoted as XZ24, designed for the efficient computation of the eigen-energy spectra of arbitrary quantum systems. Given a Hamiltonian Hand an arbitrary initial reference state |ref the algorithm extracts information about ref| cos() |ref from the state of an auxiliary qubit. By applying a Fourier transform to this signal, the algorithm resolves the energies of all eigenstates of the Hamiltonian that have non-negligible overlap with the reference wavefunction. We provide a comprehensive theoretical analysis alongside numerical simulations, demonstrating the algorithm's superior computational efficiency and accuracy. Compared to existing quantum algorithms, XZ24 offers three significant advantages. First, it eliminates the need for eigenstate preparation on the quantum processor, requiring only a reference state with non-negligible overlap with the target eigenstate. This is a significant improvement over methods such as the Variational Quantum Eigensolver and single-qubit variants of Quantum Phase Estimation, which demand substantial resources for eigenstate preparation. Second, XZ24 significantly reduces measurement overhead, as only a single auxiliary qubit is measured during execution. For a quantum system of size L, with an absolute precision E, the sampling complexity scales linearly with the system size as OLE.−1). When only relative precision Eis required, the sampling complexity scales as O E−1), maiing the number of measurements independent of system size. Third, this algorithm facilitates the efficient simultaneous computation of multiple eigen-energies, depending on the choice of reference state. We expect that this algorithm will catalyze substantial advancements in quantum system simulations and offer promising applications in quantum computing and quantum simulations.

关键词： Hamiltonians

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Study on Corrosion Resistance and Electromagnetic Shielding Properties of Ni-P@Cf Paper

SSRN

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SSRN 2024年

作者： Wang, Yang Qiao, Yu Yang, Jian Li, Quan Gu, Jian Alexandrov, I.V. Wang, Nan College of Materials Science and Engineering Nanjing Tech University Nanjing211816 China Jiangsu Collaborative Innovation Center for Advanced Inorganic Function Composites China Nanjing Sanle Group Co. Ltd Nanjing211816 China Department of Materials Science and Physics of Metals Ufa University of Science and Technology Ufa Russia

Chemical plating is widely used as a new metal surface treatment technology. In this experiment, uniform and continuous nickel-phosphorus alloy coatings with low phosphorus were prepared on substrate carbon fiber paper using palladium-activated chemical nickel plating technology that did not require palladium activation, and the growth process and electrocrystallization mechanism were detailed. Because of the carbon fiber and nickel-phosphorus alloy's increased electrical conductivities, Ni-P@Cf Paper exhibits exceptional electromagnetic shielding capabilities. Simultaneously, corrosion experiments were conducted on the nickel-phosphorus alloy surface in order to determine the correlation between heat treatment and the corrosion resistance of Ni-P@Cf Paper coatings by analyzing their electromagnetic shielding performance and electrical conductivity. It has been demonstrated that Ni-P@Cf Paper corrosion samples subjected to a thermal treatment at a temperature of 200 ℃ exhibit superior electrical conductivity (220 S/cm) and shielding performance (73.5 dB). Furthermore, the reduction in loss from pre-corrosion levels of 50% and 12.8%. © 2024, The Authors. All rights reserved.

关键词： Corrosion resistance

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Synthesis of layered gold tellurides AuSbTe and Au2Te3 and their semiconducting and metallic behavior

arXiv

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arXiv 2024年

作者： Pappas, Emma A. Zhang, Rong Peng, Cheng Busch, Robert T. Zuo, Jian-Min Devereaux, Thomas P. Shoemaker, Daniel P. Department of Physics University of Illinois at Urbana-Champaign UrbanaIL61801 United States Materials Research Laboratory University of Illinois at Urbana-Champaign UrbanaIL61801 United States Stanford Institute for Materials and Energy Sciences SLAC National Accelerator Laboratory Menlo ParkCA94025 United States Department of Applied Physics Stanford University StanfordCA94305 United States Department of Materials Science and Engineering University of Illinois at Urbana-Champaign UrbanaIL61801 United States Department of Materials Science and Engineering Stanford University StanfordCA94305 United States

Previous studies on natural samples of pampaloite (AuSbTe) revealed the crystal structure of a potentially cleavable and/or exfoliable material, while studies on natural and synthetic montbrayite (Sb-containing Au2Te3) claimed various chemical compositions for this low symmetry compound. Few investigations of synthetic samples have been reported for both materials, leaving much of their chemical, thermal and electronic characteristics unknown. Here, we investigate the stability, electronic properties and synthesis of the gold antimony tellurides AuSbTe and Au1.9Sb0.46Te2.64 (montbrayite). Differential thermal analysis and in situ powder x-ray diffraction revealed that AuSbTe is incongruently melting, while Au1.9Sb0.46Te2.64 is congruently melting. Calculations of the band structures and four-point resistivity measurements showed that AuSbTe is a semiconductor and Au1.9Sb0.46Te2.64 a metal. Various synthesis attempts confirmed the limited stable chemical composition of Au1.9Sb0.46Te2.64, identified successful methods to synthesize both compounds, and highlighted the challenges associated with single crystal synthesis of AuSbTe. Copyright © 2024, The Authors. All rights reserved.

关键词： Differential thermal analysis

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