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Efficient predictions of formation energies and convex hulls from density functional tight binding calculations

Journal of materials Science & Technology 2023年第10期141卷 236-244页

作者： Anshuman Kumar Zulfikhar A.Ali Bryan M.Wong Materials Science&Engineering Program University of California-RiversideRiverside92521CAUSA Department of Physics&Astronomy University of California-RiversideRiverside92521CAUSA Materials Science&Engineering Program Department of Chemical&Environmental EngineeringDepartment of Physics&Astronomyand Department of ChemistryUniversity of California-RiversideRiverside92521CAUSA

Defects in materials significantly alter their electronic and structural properties,which affect the per-formance of electronic devices,structural alloys,and functional ***,calculating all the possible defects in complex materials with conventional Density Functional Theory(DFT)can be compu-tationally *** enhance the efficiency of these calculations,we interfaced Density Functional Tight Binding(DFTB)with the Clusters Approach to Statistical Mechanics(CASM)software package for the first *** SiC and ZnO as representative examples,we show that DFTB gives accurate results and can be used as an efficient computational approach for calculating and pre-screening formation ener-gies/convex *** DFTB+CASM implementation allows for an efficient exploration(up to an order of magnitude faster than DFT)of formation energies and convex hulls,which researchers can use to probe other complex systems.

关键词： CASM DFTB DFT Formation energy Convex hull

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Amplification of enzymatic and microbial fuel cells using organic electrochemical transistors

Device

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Device 2025年

作者： Saxena, Ravindra Zhang, Xu Cai, Rong Suggs, Olivia Bruggeman, Chase Hickey, David P. Ajo-Franklin, Caroline M. Verduzco, Rafael Applied Physics Graduate Program Smalley-Curl Institute Rice University Houston 77005 TX United States Department of Biosciences Rice University Houston 77005 TX United States Department of Chemical Engineering and Materials Science Michigan State University East Lansing 48824 MI United States Department of Bioengineering Rice University Houston 77005 TX United States Department of Chemical and Biomolecular Engineering Rice University Houston 77005 TX United States Rice Advanced Materials Institute Rice University Houston 77005 TX United States

Organic electrochemical transistors (OECTs) are thin-film devices operated in aqueous and biological environments for sensing chemicals and biomolecules. However, most sensor configurations involve introducing the target biomolecule directly in the OECT device. This has drawbacks because it may not be possible to have an electrolyte compatible with the target biomolecule or an environment optimal for the OECT. Here, we demonstrate a general and modular approach to building electrochemical sensors by coupling OECTs electronically with either an enzymatic fuel cell (EFC) or microbial fuel cell (MFC). We demonstrate that this modular approach can amplify currents by three orders of magnitude and enhance the signal-to-noise ratio. We also show that the power generated by the fuel cell can help tune the sensor's response for different applications. This work demonstrates a simple and versatile approach for amplifying currents from MFCs and EFCs useful for the development of bioelectronic sensors. © 2025 The Authors

关键词： amplification biosensors DTI-3: Develop electro-active bacteria enzymatic fuel cells microbial fuel cells organic electrochemical transistors power

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A new modulated structure in α-Fe_2O_3 nanowires

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Chinese physics B 2013年第10期22卷 512-515页

作者：蔡鎔声商蕾刘雪华王乙潜袁露周光文 The Cultivation Base for State Key Laboratory Qingdao University Laboratory of Advanced Materials and Electron Microscopy Institute of PhysicsChinese Academy of Sciences Department of Mechanical Engineering & Multidisciplinary Program in Materials Science and Engineering State University of New York

A new modulated structure consisting of periodic （1120） stacking faults （SFs） in the α-Fe2O3 nanowires （NWs） formed by the thermal oxidation of Fe foils is reported, using a combination of high-resolution transmission electron microscopy （HRTEM） observations and HRTEM image simulations. The periodicity of the modulated structure is 1.53 nm, which is ten times （3500） interplanar spacing and can be described by a shift of every ten （3500） planes with 1/2 the interplanar spacing of the （1120） plane. An atomic model for the Fe203 structure is proposed to simulate the modulated structure. HRTEM simulation results confirm that the modulated structure in α-Fe2O3 NWs is caused by SFs.

关键词： crystal structure nanocrystalline materials electron microscopy simulation and modeling

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Editorial for advanced energy storage and conversion materials and technologies

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Rare Metals 2021年第2期40卷 246-248页

作者： Jian-Min Ma Yu-Tao Li School of Physics and Electronics Hunan UniversityChangsha410082China Materials Science and Engineering Program and Texas Materials Institute The University of Texas at AustinAustinTX78712USA

With the rising demand for fast-charging technology in electric vehicles and portable devices,significant efforts have been devoted to the development of energy storage and conversion ***,remarkable progress has been made in the field of various energy storage and conversion devices,i.e.,lithium-ion batteries(LIBs),lithium-metal batteries(LMBs),lithium-sulfur batteries(LSBs),sodium-ion batteries(SIBs),sodium-metal batteries(SMBs),magnesium-ion batteries(MIBs),zinc-ion batteries(ZIBs),electrochemical capacitors(ECs),the corresponding electrode materials have always been the focus and difficulty to further improve the electrochemical performance of the devices.

关键词： lithium energy magnesium

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Identifying materials-Level Sources of Performance Variation in Superconducting Transmon Qubits

arXiv

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arXiv 2025年

作者： Murthy, Akshay A. Bal, Mustafa Bedzyk, Michael J. Cansizoglu, Hilal Chan, Randall K. Chandrasekhar, Venkat Crisa, Francesco Datta, Amlan Deng, Yanpei Matute Diaz, Celeo D. Dravid, Vinayak P. Garcia-Wetten, David A. Garattoni, Sabrina Ghimire, Sunil Goronzy, Dominic P. de Graaf, Sebastian E. Haeuser, Sam Hersam, Mark C. Isheim, Dieter Joshi, Kamal Kim, Richard Kolachina, Saagar Kopas, Cameron J. Kramer, Matthew J. Lachman, Ella O. Lee, Jaeyel Lim, Peter G. Lunin, Andrei Mah, William Marshall, Jayss Mutus, Josh Y. Oh, Jin-Su Pappas, David P. Park, Joong-Mok Prozorov, Ruslan dos Reis, Roberto Seidman, David N. Sung, Zuhawn Tanatar, Makariy Walker, Mitchell J. Wang, Jigang Wu, Haotian Zhou, Lin Zhu, Shaojiang Grassellino, Anna Romanenko, Alexander BataviaIL60510 United States Department of Materials Science and Engineering Northwestern University EvanstonIL60208 United States Rigetti Computing BerkeleyCA94710 United States Ames National Laboratory AmesIA50011 United States Department of Physics & Astronomy Iowa State University AmesIA50011 United States Department of Physics and Astronomy Northwestern University EvanstonIL60208 United States The NUANCE Center Northwestern University EvanstonIL60208 United States International Institute of Nanotechnology Northwestern University EvanstonIL60208 United States National Physical Laboratory TeddingtonTW11 0LW United Kingdom Department of Chemistry Northwestern University EvanstonIL60208 United States Department of Electrical and Computer Engineering Northwestern University EvanstonIL60208 United States Applied Physics Graduate Program Northwestern University EvanstonIL60208 United States Department of Materials Science and Engineering Iowa State University AmesIA50011 United States

The Superconducting materials and Systems (SQMS) Center, a DOE National Quantum Information Science Research Center, has conducted a comprehensive and coordinated study using superconducting transmon qubit chips with known performance metrics to identify the underlying materials-level sources of device-to-device performance variation. Following qubit coherence measurements, these qubits of varying base superconducting metals and substrates have been examined with various nondestructive and invasive material characterization techniques at Northwestern University, Ames National Laboratory, and Fermilab as part of a blind study. We find trends in variations of the depth of the etched substrate trench, the thickness of the surface oxide, and the geometry of the sidewall, which when combined, lead to correlations with the T1 lifetime across different devices. In addition, we provide a list of features that varied from device to device, for which the impact on performance requires further studies. Finally, we identify two low-temperature characterization techniques that may potentially serve as proxy tools for qubit measurements. These insights provide materials-oriented solutions to not only reduce performance variations across neighboring devices, but also to engineer and fabricate devices with optimal geometries to achieve performance metrics beyond the state-of-the-art values. © 2025, CC BY.

关键词： Qubits

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Editorial for advanced energy storage and conversion materials and technologies

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Rare Metals 2020年第9期39卷 967-969页

作者： Jian-Min Ma Yu-Tao Li School of Physics and Electronics Hunan UniversityChangsha 410082China Materials Science and Engineering Program and Texas Materials Institute The University of Texas at AustinAustinTX 78712USA

Energy storage and conversion technologies have attracted increasing attention from academic and industrial communities due to the large demands from wide-ranging *** and developing high-performance electrode materials are cruciual to improve the performance of energy storage and conversion *** present,various energy storage and conversion devices,i.e.,potassium-ion batteries(PIBs).

关键词： energy potassium electrode

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Liquid crystal-templated chiral nanomaterials: from chiral plasmonics to circularly polarized luminescence

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Light(Science & Applications) 2022年第8期11卷 1753-1781页

作者： Xuan Zhang Yiyi Xu Cristian Valenzuela Xinfang Zhang Ling Wang Wei Feng Quan Li School of Materials Science and Engineering Tianjin University300350TianjinChina Institute of Advanced Materials and School of Chemistry and Chemical Engineering Southeast University211189NanjingChina Advanced Materials and Liquid Crystal Institute and Chemical Physics Interdisciplinary Program Kent State UniversityKentOH44242USA

Chiral nanomaterials with intrinsic chirality or spatial asymmetry at the nanoscale are currently in the limelight of both fundamental research and diverse important technological applications due to their unprecedented physicochemical characteristics such as intense light-matter interactions, enhanced circular dichroism, and strong circularly polarized luminescence. Herein, we provide a comprehensive overview of the state-of-the-art advances in liquid crystal-templated chiral nanomaterials. The chiroptical properties of chiral nanomaterials are touched, and their fundamental design principles and bottom-up synthesis strategies are discussed. Different chiral functional nanomaterials based on liquid-crystalline soft templates, including chiral plasmonic nanomaterials and chiral luminescent nanomaterials, are systematically introduced, and their underlying mechanisms, properties, and potential applications are emphasized. This review concludes with a perspective on the emerging applications, challenges, and future opportunities of such fascinating chiral nanomaterials. This review can not only deepen our understanding of the fundamentals of soft-matter chirality, but also shine light on the development of advanced chiral functional nanomaterials toward their versatile applications in optics, biology, catalysis, electronics, and beyond.

关键词： chiral circular polarized

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Understanding the effect of preparation technique and compaction pressure on the microstructure, sinterability and mechanical properties of the Cu-20 wt% WC composite prepared with recycled WC

Journal of Alloys and Compounds Communications

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Journal of Alloys and Compounds Communications 2025年 6卷

作者： Rafael A. Raimundo Franciné A. Costa Marco A. Morales Daniel A. Macedo Angelus G.P. Silva Uílame U. Gomes Federal University of Paraíba Department of Materials Science and Engineering João Pessoa PB 58051-900 Brazil TEMA – Centre for Mechanical Technology and Automation Department of Mechanical Engineering University of Aveiro Aveiro 3810-193 Portugal Mechanical Engineering Postgraduate Program UFRN Natal 59078-970 Brazil Department of Theoretical and Experimental Physics UFRN Natal 59078-970 Brazil Materials Science and Engineering Postgraduate Program UENF Campos dos Goytacazes 28015-620 Brazil Materials Science and Engineering Postgraduate Program UFRN Natal 59078-970 Brazil

The study investigated the impact of different preparation techniques (Mechanical Mixing - MM and High Energy Milling - HEM) and compaction pressures on the microstructure, sinterability and mechanical properties of the Cu-20 %WC composite using recycled WC. The results indicated that HEM promotes greater homogeneity, dispersion and refinement of the WC phase in copper, resulting in denser and more uniform microstructures after sintering. Although higher pressures increased the density of green compacts, they reduced densification during sintering, especially for powders prepared by MM, due to the segregation of the Cu and WC phases. On the other hand, compacts sintered with HEM powders prsented higher Vickers microhardness and better magnetic properties, attributed to the uniform distribution of WC particles and the increase in the interaction between the phases. Furthermore, the study highlights the influence of metallic impurities (Fe, Co and Ni) on the magnetic properties of the composite materials.

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Bi_2Se_3/C Nanocomposite as a New Sodium-Ion Battery Anode Material

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Nano-Micro Letters 2018年第3期10卷 135-143页

作者： Lixin Xie Ze Yang Jingying Sun Haiqing Zhou Xiaowei Chi Hailong Chen ANDy X.Li Yan Yao Shuo Chen Department of Physics and TcSUH University of Houston Department of Electrical and Computer Engineering and Materials Science and Engineering Program University of Houston The Woodruff School of Mechanical Engineering Georgia Institute of Technology Clements High School

Bi_2Se_3 was studied as a novel sodium-ion battery anode material because of its high theoretical capacity and high intrinsic conductivity. Integrated with carbon,Bi_2Se_3/C composite shows excellent cyclic performance and rate capability. For instance, the Bi_2Se_3/C anode delivers an initial capacity of 527 mAh g^(-10) at 0.1 A g^(-1) and maintains 89% of this capacity over 100 cycles. The phase change and sodium storage mechanism are also carefully investigated.

关键词： Bi2Se3 Sodium-ion battery High-energy ball milling Sodium storage mechanism

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Machine learning for improved current-density reconstruction from two-dimensional vector magnetic images

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Physical Review Applied 2025年第3期23卷 034035-034035页

作者： Niko R. Reed Danyal Bhutto Matthew J. Turner Declan M. Daly Sean M. Oliver Jiashen Tang Kevin S. Olsson Nicholas Langellier Mark J.H. Ku Department of Physics University of Maryland College Park Maryland USA Quantum Technology Center University of Maryland College Park Maryland USA Joint Quantum Institute University of Maryland College Park Maryland USA Department of Biomedical Engineering Boston University Boston Massachusetts USA A. A. Martinos Center for Biomedical Imaging Massachusetts General Hospital Charlestown Massachusetts USA Department of Electrical and Computer Engineering University of Maryland College Park Maryland USA The MITRE Corporation McLean Virginia 22102 USA Intelligence Community Postdoctoral Research Fellowship Program University of Maryland College Park Maryland 20742 USA Department of Physics Harvard University Cambridge Massachusetts USA Present address: VideaHealth Inc. Boston MA. Department of Materials Science and Engineering University of Delaware Newark Delaware 19716 USA Department of Physics and Astronomy University of Delaware Newark Delaware 19716 USA Present address: Northrop Grumman Mission Systems Linthicum Maryland 21090 USA.

The reconstruction of electrical current densities from magnetic field measurements is an important technique with applications in materials science, circuit design, quality control, plasma physics, and biology. Analytic reconstruction methods exist for planar currents, but break down in the presence of high-spatial-frequency noise or large standoff distance, restricting the types of systems that can be studied. Here, we demonstrate the use of a deep convolutional neural network for current density reconstruction from two-dimensional images of vector magnetic fields acquired by a quantum diamond microscope . Trained network performance significantly exceeds analytic reconstruction for data with high noise or large standoff distances. This machine learning technique can perform quality inversions on lower-signal-to-noise-ratio data, significantly reducing the data collection time and permitting reconstructions of weaker and three-dimensional current sources.

关键词： Signal to noise ratio

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