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Temperature-dependent microstructural evolution in a compositionally complex solid electrolyte:The role of a grain boundary transition

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Journal of Advanced Ceramics 2025年第3期14卷 163-176页

作者： Shu-Ting Ko Chaojie Du Huiming Guo Hasti Vahidi Jenna L.Wardini Tom Lee Yi Liu Jingjing Yang Francisco Guzman Timothy J.Rupert William J.Bowman Shen J.Dillon Xiaoqing Pan Jian Luo Aiiso Yufeng Li Family Department of Chemical and Nano Engineering University of California San DiegoLa JollaCalifornia 92093USA Program in Materials Science and Engineering University of California San DiegoLa JollaCalifornia 92093USA Department of Materials Science and Engineering University of California IrvineIrvineCalifornia 92697USA Department of Physics and Astronomy University of California IrvineIrvineCalifornia 92697USA Irvine Materials Research Institute University of California IrvineIrvineCalifornia 92697USA

Compositionally complex solid electrolyte(Li_(0.375)Sr_(0.4375))(Ta_(0.375)Nb_(0.375)Zr_(0.125)Hf_(0.125))O_(3)(LSTNZH)samples are synthesized using different sintering temperatures,durations,and cooling conditions(furnace cooling(FC)*** quenching(AQ)).The temperature-dependent grain growth has been examined to investigate the microstructural evolution and the origin of exaggerated(abnormal)grain *** moderate temperatures,the grain growth of LSTNZH follows a cubic root growth model with an Arrhenius temperature *** increasing temperature,bimodal microstructures develop,and the Arrhenius temperature dependence breaks ***,increasing the temperature induces increased Nb segregation at general grain boundaries(GBs),in contrast to classical GB segregation models but suggesting premelting-like GB disordering,which can explain the observed abnormal grain growth(AGG).In addition,the large grains become faceted with increasing temperature,which occurs concurrently with the temperature-induced transitions in GB segregation and grain growth,thereby further supporting the occurrence of a GB phase-like(complexion)*** impacts on the densification,ionic conductivity,and hardness are also *** work provides a new insight into the fundamental understanding of the grain growth mechanisms of the emergent class of medium-and high-entropy compositionally complex ceramics(CCCs),which is essential for tailoring microstructures and material properties.

关键词： compositionally complex ceramics(CCCs) solid electrolytes perovskite grain growth grain boundary(GB) electron backscatter diffraction(EBSD)

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Energy Transfer Mechanisms in Large Low-Bandgap Polymers from Time-Resolved Experiments and Nonadiabatic Molecular Dynamics Calculations

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Chemistry of materials 2025年第10期37卷 3769-3775页

作者： Phun, Gabriel S. Kern, Dana B. Sfeir, Matthew Y. Azoulay, Jason D. Wong, Bryan M. Department of Chemistry Department of Physics & Astronomy Materials Science & Engineering Program University of California-Riverside Riverside 92521 CA United States School of Chemistry and Biochemistry School of Materials Science and Engineering Center for Organic Photonics and Electronics Georgia Institute of Technology Atlanta 30332 GA United States Materials Science Center National Renewable Energy Laboratory Golden 80401 CO United States

Conjugated polymers offer unprecedented chemical tunability for modulating energy transfer in a multitude of infrared light applications. In this work, we use a combination of time-resolved spectroscopic experiments and nonadiabatic molecular dynamics calculations to probe the photochemistry and nonradiative transitions in a recently synthesized narrow bandgap donor-acceptor conjugated polymer based on alternating cyclopentadithiophene and electronegative benzothiadiazole heterocycles. Using large-scale semi-empirical nonadiabatic molecular dynamics, which can treat a large 260-atom hexamer, we calculate an S₅ → S₁ lifetime of 34.75 fs, which is consistent with our time-resolved spectroscopic data. Our simulations suggest that vibronic motions of the central carbons in the cyclopentadithiophene functional groups are predominantly involved in the nonradiative transitions, and the excitation becomes more localized on a monomer fragment over time. The combined use of time-resolved experiments and nonadiabatic molecular dynamics calculations in this work provides mechanistic insight into chemical functionalities that can be tuned to enhance energy transfer in other prospective low-bandgap polymer materials. © 2025 The Authors. Published by American Chemical Society.

关键词： Spectroscopic analysis

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Self SOC Estimation for Second-Life Lithium-Ion Batteries

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IEEE Access 2025年 13卷 75033-75042页

作者： Gotz, Joelton Deonei Viana, Emilson Ribeiro Galvão, José Rodolfo Corrêa, Fernanda Cristina Borsato, Milton Badin, Alceu André Paraná Curitiba81280-340 Brazil Department of Computer Science Paraná Curitiba80215-901 Brazil Department of Physics Paraná Curitiba81280-340 Brazil Paraná Ponta Grossa80230-901 Brazil Postgraduate Program in Mechanical and Materials Engineering Paraná Curitiba81280-340 Brazil

Lithium-ion batteries (LIB) are the mainstream technology for energy storage in several industrial segments, such as mobility and stationary systems for solar, wind, or other alternative energy source. This technology has a long lifetime, low self-discharge, high capacity and density, and can store energy longer. Despite that, LIB is suitable to supply power for electric mobility if its state of health (SOH) is higher than 80%. Then, an alternative for batteries with SOH below that is recycling or second-life batteries (SLB). The first is expensive and complex;only some companies retain the technology. Still, the SLB can be an excellent solution to maintaining LIBs in operation for slow vehicles or stationary systems. However, SLB requires intelligent battery management systems (BMS) because the packs are composed of cells with different characteristics, which makes the operation more difficult. This work presents a system consisting of two Machine Learning (ML) layers to automatically estimate the state of charge (SOC) of SLB independent of the battery’s capacity or age. In the first phase, a Random Forest (RF) model was built and trained to discover the curve capacity of different SLB characteristics and capacities. After the capacity curve selection, in the second phase, a new RF model was built and trained for each capacity curve to make SOC inferences of the batteries. The discharge data curve of one hundred batteries was used for the development, whereas eighteen were used for the training and eighty-two for tests. The results indicated a root square mean error (RSME) below 45 mAh for the capacity estimation (phase 1), and an RSME below 0.87% was found in the second phase for the SOC estimation. Finally, the capacity and SOC models have been inserted in a Raspberry system to measure the main parameters of SLB (voltage and current) and make inferences in real time independent of the cell’s age. The results showed an RSME below 100 mAh for the first layer and be

关键词： Lithium-ion batteries

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Porous Poly(vinylidene fluoride-co-hexafluoropropylene)/copper oxide nanocomposite membranes for piezoelectric strain sensing

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Discover Applied Sciences 2025年第5期7卷 1-17页

作者： Al-Ejji, Maryam Promi, Tamanna Sangor, Farah Al-Awa, Zinab Bonthula, Sumalatha Radhika, V. Ponnamma, Deepalekshmi Center for Advanced Materials Qatar University P O Box 2713 Doha Qatar Department of Biological and Environmental Sciences Qatar University P O Box 2713 Doha Qatar Department of Chemical Engineering University of Calicut Kerala Thenhipallam India Materials Science and Technology Program Department of Mathematics Statistics and Physics College of Arts and Sciences Qatar University Doha2713 Qatar

The emerging field of porous piezoelectric strain sensors attracted a wide range of applications in healthcare monitoring, wearable electronics, and other dynamic applications due to their durability, high sensitivity, and real-time monitoring. This study presents the development of porous poly (vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP)/copper oxide (CuO) nanocomposite membranes for piezoelectric strain sensing. The morphology and the dispersion of CuO nanoparticles and nanofibers in PVDF piezoelectric films with different nano-CuO contents are studied by X-ray diffraction, Fourier transform infrared spectrum, scanning electron microscopy and dielectric studies. The PVDF-HFP acts as a scaffold, allowing ions to flow within the porous percolated channels, resulting in a highly robust membrane with desired dielectric properties. The DMA studies enhanced the strain sensing performance of the 3.5 and 7 wt.% CuO nanofibers loaded with PVDF-HFP membranes compared with the 3.5 and 7 wt.% CuO nanoparticles and pristine membranes. The dielectric properties of the composites also showed high storage values for the CuO/PVDF-HFP samples compared to the pristine polymer. Moreover, the surface water contact angles of the membranes have slightly increased after loading the nanomaterial into the PVDF-HFP matrix, which strongly influenced the surface energies, indicating hydrophobicity. The current study, thus, demonstrates the piezoelectric strain sensing devices made from PVDF-HFP/CuO nanofibers for humid atmospheres. © The Author(s) 2025.

关键词： Fourier transform infrared spectroscopy

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Anomalous properties of spark plasma sintered boron nitride solids

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materials Today 2025年 86卷 42-51页

作者： Biswas, Abhijit Serles, Peter Alvarez, Gustavo A. Schimpf, Jesse Hache, Michel Kong, Jonathan Demingos, Pedro Guerra Yuan, Bo Pieshkov, Tymofii S. Li, Chenxi Puthirath, Anand B. Gao, Bin Gray, Tia Zhang, Xiang Murukeshan, Jishnu Vajtai, Robert Dai, Pengcheng Singh, Chandra Veer Howe, Jane Zou, Yu Martin, Lane W. Clancy, James Patrick Tian, Zhiting Filleter, Tobin Ajayan, Pulickel M. Department of Materials Science and Nanoengineering Rice University HoustonTX77005 United States Department of Mechanical & Industrial Engineering University of Toronto 5 King's College Road TorontoM5S 3G8 Canada Sibley School of Mechanical and Aerospace Engineering Cornell University IthacaNY14853 United States Department of Materials Science and Engineering University of California Berkeley94720 United States Department of Materials Science and Engineering University of Toronto 184 College St TorontoM5S 3E4 Canada Department of Physics and Astronomy McMaster University HamiltonL8S 4M1 Canada Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Department of Physics and Astronomy Rice University HoustonTX77005 United States Materials Sciences Division Lawrence Berkeley National Laboratory Berkeley94720 United States

Hexagonal boron nitride (h-BN) is a brittle ceramic with a layered structure, however, recent experiments have suggested that inter-layer structural engineering could be key to new structural and functional properties. Here we report the scalable bulk synthesis of high-density crystalline h-BN solids, by using high-temperature spark plasma sintering (SPS) of h-BN powders, which show high values of mechanical strength, ductility, dielectric constant, thermal conductivity, and exceptional neutron radiation shielding capability. Through exhaustive characterizations we reveal that SPS induces non-basal plane crystallinity, twisting of layers, and facilitates inter-grain fusion with a high degree of in-plane alignment across macroscale dimensions, resulting in near-theoretical density and improved properties. Our findings highlight the importance of material design, via new approaches such as layer twisting and interlayer interconnections, to create novel ceramics with properties that could go beyond their intrinsic limits. © 2025

关键词： Ductility

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Correction: materials laboratories of the future for alloys, amorphous, and composite materials (MRS Bulletin, (2025), 50, 2, (190-207), 10.1557/s43577-024-00846-y)

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MRS Bulletin 2025年 1-2页

作者： Banerjee, Sarbajit Meng, Y. Shirley Minor, Andrew M. Zhang, Minghao Zaluzec, Nestor J. Chan, Maria K.Y. Seidler, Gerald McComb, David W. Agar, Joshua Mukherjee, Partha P. Melot, Brent Chapman, Karena Guiton, Beth S. Klie, Robert F. McCue, Ian D. Voyles, Paul M. Robertson, Ian Li, Ling Chi, Miaofang Destino, Joel F. Devaraj, Arun Marquis, Emmanuelle A. Segre, Carlo U. Liu, Huinan H. Yang, Judith C. Momeni, Kasra Misra, Amit Abdolrahim, Niaz Medvedeva, Julia E. Cai, Wenjun Sehirlioglu, Alp Dizbay-Onat, Melike Mehta, Apurva Graham-Brady, Lori Maruyama, Benji Rajan, Krishna Warner, Jamie H. Taheri, Mitra L. Kalinin, Sergei V. Reeja-Jayan, B. Schwarz, Udo D. Simon, Sindee L. Brown, Craig M. Department of Chemistry and Department of Materials Science & Engineering Texas A & M University College Station United States Pritzker School of Molecular Engineering The University of Chicago Chicago United States Department of Materials Science & Engineering University of California Berkeley Berkeley United States National Center for Electron Microscopy Molecular Foundry Lawrence Berkeley National Laboratory Berkeley United States Center for Nanoscale Materials Argonne National Laboratory Lemont United States Department of Physics University of Washington Seattle United States Department of Materials Science & Engineering The Ohio State University Columbus United States Department of Mechanical Engineering and Mechanics Drexel University Philadelphia United States School of Mechanical Engineering Purdue University West Lafayette United States Department of Chemistry University of Southern California Los Angeles United States Department of Chemistry Stony Brook University The State University of New York Stony Brook United States Department of Chemistry University of Kentucky Lexington United States Department of Physics University of Illinois at Chicago Chicago United States Department of Materials Science & Engineering Northwestern University Evanston Bangladesh Department of Materials Science & Engineering University of Wisconsin–Madison Madison United States Department of Materials Science and Engineering University of Pennsylvania Philadelphia United States Department of Mechanical Engineering and Materials Science Duke University Durham United States Department of Chemistry Creighton University Omaha United States Physical and Computational Sciences Directorate Pacific Northwest National Laboratory Richland United States Department of Materials Science & Engineering University of Michigan–Ann Arbor Ann Arbor United States Department of Physics Illinois Institute of Technology Chicago United States Department of Bioengineering and the Mater

This article was updated to correct Minghao Zhang’s affiliation from "Pritzker School of Molecular engineering, The University of Chicago, Chicago, USA" to "Pritzker School of Molecular engineering, The University of Chicago, Chicago, USA;Argonne National Laboratory, Lemont, USA." Argonne National Laboratory was left off the original publication. © The Author(s) 2025.

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Mo-terminated edges in two-dimensional molybdenum disulfide for site-specific hydrolysis and DNA cleavage

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materials Today 2025年 86卷 162-171页

作者： Wang, Cong Wu, Menghan Li, Muqing Zhao, Yingcan Zhao, Mingchuang Zhang, Yunhao Bai, Yichao Gao, Jianxiang Wang, Xiaoxia Tian, Xilin Zhang, Han Chang, Liang Zou, Xiaolong Liu, Bilu Kang, Feiyu Terrones, Mauricio Lei, Yu Institute of Materials Research Shenzhen Key Laboratory of Advanced Layered Materials for Value-added Applications Guangdong Provincial Key Laboratory of Thermal Management Engineering and Materials & Center of Double Helix Tsinghua Shenzhen International Graduate School Tsinghua University Shenzhen518055 China Institute of Materials Research & Shenzhen Geim Graphene Center Shenzhen Key Laboratory of Advanced Layered Materials for Value-added Applications Tsinghua-Berkeley Shenzhen Institute and Tsinghua Shenzhen International Graduate School Tsinghua University Shenzhen518055 China Environmental Science Program Department of Life Sciences Beijing Normal University-Hong Kong Baptist University United International College Guangdong519087 China Tsinghua Shenzhen International Graduate School Tsinghua University Shenzhen518055 China Department of Physics Department of Chemistry Department of Materials Sciences Center for 2-Dimensional and Layered Materials The Pennsylvania State University University ParkPA16802 United States International Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology of Ministry of Education Institute of Microscale Optoelectronics Shenzhen University Shenzhen518060 China

The hydrolysis of DNA serves as the foundational principle for gene engineering that enable precise gene cleavage at the molecular level. This process typically occurs in biological nucleases, which exhibit nucleobase-selective and catalytic hydrolysis capabilities rarely replicated in abiotic nanomaterials. Here, we demonstrate that molybdenum-terminated (Mo-terminated) edges of molybdenum disulfide (MoS2) possess the unique ability to abstract a proton (H+) from water molecules, thereby facilitating catalytic hydrolysis reactions that cleave the phosphodiester bonds in DNA through the action of hydroxide ions. The enhanced proton absorption at Mo-terminated edges of MoS2 significantly reduces the activation energy required for the DNA hydrolysis reaction. Furthermore, the favorable interaction between the Mo-terminated edges and thymine nucleobases promotes both charge transfer and P-O bond cleavage, enabling targeted DNA hydrolysis at 'TTTTTTT' sequences under dark conditions. This discovery underscores the potential of MoS2 as a stable, efficient nanosystem for precise genetic editing, heralding advanced applications in the field of gene engineering. © 2025 The Author(s)

关键词： Activation energy

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Ultrathin carbon biphenylene network as an anisotropic thermoelectric material with high temperature stability under mechanical strain

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Physical Review materials 2025年第2期9卷 024003-024003页

作者： Gözde Özbal Sargin Salih Demirci Kai Gong V. Ongun Özçelik Faculty of Engineering and Natural Sciences Sabanci University Istanbul 34956 Turkey Materials Science and Nano Engineering Program Sabanci University Istanbul 34956 Turkey Department of Physics Kirikkale University Kirikkale 71450 Turkey Department of Civil and Environmental Engineering Rice University Texas 77005 USA

Carbon biphenylene network (C-BPN), which is an ultrathin material consisting of carbon atoms arranged in square-hexagonal-octagonal (4-6-8) periodic rings, has intriguing properties for nano-scale device design due to its unique crystal structure. Here, using the Landauer formalism in combination with first-principles calculations, we show that C-BPN is a highly stable thermoelectric material at elevated temperatures under mechanical strain, where its thermoelectric efficiency can be anisotropically engineered. Transport calculations reveal that C-BPN's transmission spectrum has significant degrees of directional anisotropy and it undergoes a metal-insulator transition under strain, which leads to an increase in its Seebeck coefficient. C-BPN's lattice thermal conductance can be selectively tuned up to 35% bidirectionally at room temperature by strain engineering. Enhancement in its power factor and the suppression of its lattice thermal conductance improves the p-type figure of merit up to 0.31 and 0.46 at 300 and 500 K, respectively. Our findings reveal that C-BPN has high potency to be used in thermoelectric nanodevices with selective anisotropic properties at elevated temperatures.

关键词： Metal insulator transition

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Phase coherence and electron-electron interactions in epitaxial strained SrTiO3 films on Si(001)

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Physical Review B 2025年第15期111卷 155307-155307页

作者： Ryan J. Cottier Barry D. Koehne John T. Miracle Daniel A. Currie Craig H. Swartz Nikoleta Theodoropoulou Department of Physics Texas State University San Marcos Texas 78666 USA Materials Science Engineering and Commercialization Program Texas State University San Marcos Texas 78666 USA

Oxide heterostructures based on SrTiO3 have emerged as a rich platform for exploring physical phenomena, most notably conductivity at interfaces between insulators. In this study, we investigate the electronic properties of an oxide-semiconductor heterostructure—SrTiO3 films grown epitaxially on Si(001). The lattice mismatch induces epitaxial strain, breaking the cubic symmetry of SrTiO3 and resulting in tetragonal distortion. Magnetotransport measurements reveal that the temperature and magnetic field dependence of the conductivity are dominated by two-dimensional quantum effects, weak localization, and electron-electron interactions. The low-temperature electronic properties indicate quantum confinement, strong electron correlations, exchange interactions, and Zeeman spin splitting. These findings underscore the potential of the SrTiO3/Si heterostructure for designing oxide-based quantum devices.

关键词： Lattice mismatch

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Cascaded multiparameter quantum metrology

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Physical Review A 2025年第1期111卷 012618-012618页

作者： Gregory Krueper Lior Cohen Juliet T. Gopinath Department of Physics University of Colorado Boulder Boulder Colorado 80309 USA Department of Electrical Computer and Energy Engineering University of Colorado Boulder Boulder Colorado 80309 USA Materials Science and Engineering Program University of Colorado Boulder Boulder Colorado 80309 USA

We present an innovative, platform-independent concept for multiparameter sensing where the measurable parameters are in series, or cascaded, enabling measurements as a function of position. With temporally resolved detection, we show that squeezing can give a quantum enhancement in sensitivity over that of classical states by a factor of e2r, where r≈1 is the squeezing parameter. As an example, we have modeled an interferometer that senses multiple phase shifts along the same path, demonstrating a maximal quantum advantage by combining a coherent state with squeezed vacuum. Further classical modeling with up to 100 phases shows linear scaling potential for adding nodes to the sensor. The approach can be applied to remote sensing, geophysical surveying, and infrastructure monitoring.

关键词： Interferometers

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