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Bridging scales with Machine Learning: From first principles statistical mechanics to continuum phase field computations to study order-disorder transitions in LixCoO2

arXiv

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arXiv 2023年

作者： Teichert, G.H. Das, S. Shojaei, M. Faghih Holber, J. Mueller, T. Hung, L. Gavini, V. Garikipati, K. Department of Mechanical Engineering University of Michigan United States Toyota Research Institute Los AltosCA United States Department of Materials Science & Engineering University of Michigan United States Department of Mathematics University of Michigan United States Michigan Institute for Computational Discovery & Engineering University of Michigan United States Applied Physics Program University of Michigan United States Materials Science & Engineering Johns Hopkins University United States

LixTMO2 (TM=Ni, Co, Mn) forms an important family of cathode materials for Li-ion batteries, whose performance is strongly governed by Li composition-dependent crystal structure and phase stability. Here, we use LixCoO2 (LCO) as a model system to benchmark a machine learning-enabled framework for bridging scales in materials physics. We focus on two scales: (a) assemblies of thousands of atoms described by density functional theory-informed statistical mechanics, and (b) continuum phase field models to study the dynamics of order-disorder transitions in LCO. Central to the scale bridging is the rigorous, quantitatively accurate, representation of the free energy density and chemical potentials of this material system by coarsegraining formation energies for specific atomic configurations. We develop active learning workflows to train recently developed integrable deep neural networks for such high-dimensional free energy density and chemical potential functions. The resulting, first principles-informed, machine learning-enabled, phase-field computations allow us to study LCO cathodes’ phase evolution in terms of temperature, morphology, charge cycling and particle size. © 2023, CC BY-NC-SA.

关键词： Cathodes

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Revealing intrinsic and extrinsic piezoelectric contributions in phase coexistence system of PbTiO_(3)-BiScO_(3)

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science China materials 2022年第1期65卷 170-178页

作者： Shengdong Sun Hui Liu Yang Ren Manuel Hinterstein Jun Chen Beijing Advanced Innovation Center for Materials Genome Engineering University of Science and Technology BeijingBeijing 100083China Department of Physical Chemistry University of Science and Technology BeijingBeijing 100083China School of Mathematics and Physics University of Science and Technology BeijingBeijing 100083China Institute of Applied Materials Ceramic Materials and TechnologiesKarlsruhe Institute of Technology 76131KarlsruheGermany X-Ray Science Division Advanced Photon SourceArgonne National LaboratoryArgonneIllinois 60439US

PbTiO_(3)-BiScO_(3) ceramics possess high piezoelectricity and high Curie temperature simultaneously,presenting a very promising candidate for high-temperature actuators and *** out the underlying piezoelectric mechanisms is of great importance for its ***,we reveal the quantified intrinsic and extrinsic contributions to the high electrostrain of the morphotropic composition with phase coexistence by employing the advanced in situ electrical biasing high-energy synchrotron X-ray diffraction combined with the STRAP(strain,texture,and Rietveld analysis for piezoceramics from diffraction)*** electric field-induced phase transformation is observed between the coexisting tetragonal and rhombohedral *** is found that the tetragonal phase contributes most of the domain switching strain,while the predominant lattice strain is from the rhombohedral *** phase fraction changes,the quantitative results demonstrate that the fieldinduced electrostrain is mainly contributed by the intrinsic lattice *** contrast,the high irreversible domain switching strain dominates the large remanent *** implies that transforming the large remanent strain into reversible strain would be a strategic direction to improve the piezoelectric *** present results provide a further understanding of the high piezoelectricity and could help to advance the application of PbTiO_(3)-BiScO_(3).

关键词： PbTiO_(3)-BiScO_(3) piezoelectricity in situ synchrotron diffraction electrostrain

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Distinct Composition-Dependent Topological Hall Effect in Mn2-xZnxSb

arXiv

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arXiv 2024年

作者： Nabi, Md Rafique Un Li, Yue te Velthuis, Suzanne G.E. Chhetri, Santosh Karki Upreti, Dinesh Basnet, Rabindra Acharya, Gokul Phatak, Charudatta Hu, Jin Department of Physics University of Arkansas FayettevilleAR72701 United States MonArk NSF Quantum Foundry University of Arkansas FayettevilleAR72701 United States Materials Science Division Argonne National Laboratory LemontIL60439 United States Department of Materials Science and Engineering Northwestern University EvanstonIL60208 United States Department of Chemistry áPhysics University of Arkansas at Pine Bluff Pine BluffAR71603 United States Materials Science and Engineering Program Institute for Nanoscience and Engineering University of Arkansas FayettevilleAR72701 United States

Spintronics, an evolving interdisciplinary field at the intersection of magnetism and electronics, explores innovative applications of electron charge and spin properties for advanced electronic devices. The topological Hall effect, a key component in spintronics, has gained significance due to emerging theories surrounding noncoplanar chiral spin textures. This study focuses on Mn2-xZnxSb, a material crystalizing in centrosymmetric space group with rich magnetic phases tunable by Zn contents. Through comprehensive magnetic and transport characterizations, we found that the high-Zn (χ>0.6) samples display THE which is enhanced with decreasing temperature, while THE in the low-Zn (χ © 2024, CC BY-NC-SA.

关键词： Manganese compounds

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Fabrication and bioactivity studies of wollastonite/polycaprolactone composites

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International Journal of Nano and Biomaterials 2023年第2期10卷 86-99页

作者： Lakshmi, R. Choudhary, Rajan Senatov, Fedor Kaloshkin, Sergey Kothandam, Shobana Ponnamma, Deepalekshmi Sadasivuni, Kishor Kumar Swamiappan, Sasikumar Department of Chemistry Auxilium College Tamil Nadu Vellore632006 India Faculty of Materials Science and Applied Chemistry Rudolfs Cimdins Riga Biomaterials Innovations and Development Centre of RTU Institute of General Chemical Engineering Riga Technical University Pulka St 3 RigaLV-1007 Latvia Baltic Biomaterials Centre of Excellence Headquarters at Riga Technical University Kipsala Street 6A RigaLV-1048 Latvia National University of Science and Technology "MISiS" Moscow119049 Russia Department of Chemistry School of Advanced Sciences Vellore Institute of Technology Tamil Nadu Vellore632014 India Materials Science and Technology Program Department of Mathematics Statistics and Physics College of Arts and Sciences Qatar University P.O. Box 2713 Doha Qatar Center for Advanced Materials Qatar University P.O. Box 2713 Doha Qatar Department of Chemistry School of Advanced Sciences Vellore Institute of Technology Tamil Nadu Vellore632014 India

Current work investigates the influence of wollastonite on mechanical stability and biomineralisation ability of wollastonite/ polycaprolactone (PCL) composites (WP composites). The solvent casting particulate leaching method was used to prepare these composites. FT-IR spectra indicated the presence of functional groups associated with PCL and wollastonite. Scanning electron microscopy showed aggregated morphology and wollastonite particles were embedded in the PCL matrix. The incorporation of wollastonite leads to a more than three-fold increase in the compressive strength of the composites. Moreover, the composites containing 50% wollastonite exhibited better compressive strength than 80%. This observation suggested that if the concentration of a filler is exceeded beyond its critical concentration then the mechanical stability of the composite will be compromised. The composites revealed good apatite deposition ability. Thus, the biomineralisation ability and compressive strength of PCL can be improved by preparing its composites with bioceramics. © 2023 Inderscience Enterprises Ltd.

关键词： Bioceramics

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Control of quality factor of atomic force microscopy cantilever by cavity optomechanical effect

arXiv

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arXiv 2024年

作者： Austin-Bingamon, Noah Binod, D.C. Miyahara, Yoichi Materials Science Engineering and Commericialization program Texas State University San MarcosTX78640 United States Department of Physics Texas State University San MarcosTX78640 United States

Quality factor plays a fundamental role in dynamic mode atomic force microscopy. We present a technique to modify the quality factor of an atomic force microscopy cantilever within a Fabry-Pérot optical interferometer. The experimental setup uses two separate laser sources to detect and excite the oscillation of the cantilever. While the intensity modulation of the excitation laser drives the oscillation of the cantilever, the average intensity can be used to modify the quality factor via optomechanical force, without changing the fiber-cantilever cavity length. The technique enables users to optimize the quality factor for different types of measurements without influencing the deflection measurement sensitivity. An unexpected frequency shift was also observed and modelled as temperature dependence of the cantilever’s Young’s modulus, which was validated using finite element simulation. The model was used to compensate for the thermal frequency shift. The simulation provided relations between optical power, temperature, and frequency shift. Copyright © 2024, The Authors. All rights reserved.

关键词： Temperature distribution

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Integrated Approachs for Calcination-Free Lithium Extraction from Beta-Spodumene and Synthesis of Lta-Type Zeolite: Experimental Insights and Computational Analysis

SSRN

引用

SSRN 2024年

作者： Dos Santos, Leonardo Leandro Do Nascimento, Rubens Maribondo Castellã Pergher, Sibele Berenice Department of Chemistry Federal University of Rio Grande do Norte Natal59078970 Brazil Postgraduate Program in Materials Science and Engineering Federal University of Rio Grande do Norte Natal59078970 Brazil

This study presents a novel approach to extract lithium from beta-spodumene and synthe- size LTA-type zeolite as a by-product, with no organic solvents or calcination. The process involves solubilization with sodium salts and the recycling of the mother liquor, with lithium content quantified via atomic absorption spectroscopy (AAS) from the supernatant. Syn- thesis conditions were carefully optimized to achieve the concurrent synthesis of LTA-type zeolite, denoted as LPM-15, characterized by cubic morphology and spherical facets. Com- putational simulations using density functional theory (DFT) were employed to investigate the impact of cation exchange processes (Na+/Al3+, NH4+/Al3+, and Ca2+/Al3+) on the stability of the LPM-15 structure and molecular diffusion within its zeolitic pores. Addi- tionally, the mobility of cations within the LPM-15 was assessed through cation exchange capacity (CEC) measurements. This comprehensive approach elucidates the fundamental mechanisms underlying LTA zeolite synthesis and provides valuable insights into potential applications, particularly in water purification. © 2024, The Authors. All rights reserved.

关键词： Density functional theory

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Efficient copper plating on glass substrates through amine-functionalized nanocomposite-immobilized silver nanoparticles

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Colloids and Surfaces A: Physicochemical and engineering Aspects 2024年 688卷

作者： Chiang, Tang-Lun Cheng, An-Yu You, Jhu-Lin Chang, Chang-Pin Ger, Ming-Der School of Defense Science Chung Cheng Institute of Technology National Defense University Taoyuan335 Taiwan Department of Chemical & Materials Engineering Chung Cheng Institute of Technology National Defense University Taoyuan335 Taiwan System Engineering and Technology Program National Chiao Tung University Hsinchu300 Taiwan

Amine-functionalized silver nanocatalyst was synthesized using polyethyleneimine (PEI) and glutaraldehyde (GA) and applied to electroless copper on the glass substrate. The formation mechanism of the polyethyleneimine-glutaraldehyde (PEI-GA) was firstly analyzed, then the polyethyleneimine-glutaraldehyde-silver (PEI-GA-Ag) was measured, which showed that the silver nanoparticles (AgNPs) were spherical with an average size of about 5 nm and a narrow particle distribution, and PEI-GA-Ag was analyzed by UV-Vis to demonstrate the synthesized AgNPs were uniformly dispersed and stable without agglomeration for a period of 10 months. The application of PEI-GA-Ag nanocomposite in the glass metallization process resulted in the formation of a complete, uniform copper layer on grit-blasted glass, which passed adhesion tests successfully without flaking. After 10 mins of electroless copper plating, the thickness of the copper layer is approximately 1 µm, displaying a sheet resistance of 0.018 Ω/square, and the resistivity is 1.8×10−6 Ωcm, which is close to that of a bulk copper. This proposes that PEI-GA-Ag has excellent stability and catalytic efficiency and can be effectively used in electroless plating processes to replace conventional expensive palladium colloid catalysts. © 2024 Elsevier B.V.

关键词： Silver nanoparticles

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Strength Analysis of Porous YSZ ceramics With the Same Porosity and Different Pore Structure

Research Square

引用

Research Square 2021年

作者： Lang, Ying Dai, Xin Zhao, Lin Wei, Hong-Kang Wang, Chang-An National Engineering Research Center for Domestic & Building Ceramic Jingdezhen Ceramic Institute China Tsinghua University Department of Materials Science and Engineering China

Porous YSZ ceramics with different pore structure were prepared by volume limiting foaming technology. Accurate porosity could achieve by this technology[1], so all samples were adjusted to density of 1g/m3 (porosity of about 82.6%). For the same density, the influence of porosity change on the strength was excluded. The effects of different pore structure on mechanical properties (compressive strength, strength-deformation curve and Young's modulus) were studied. The results showed that for porous ceramics with uniform pores the larger the pore size was, the smaller the Young's modulus and the lower the strength was. In addition, for samples with mix pores (large pore and small pore), when the volume fraction of macropores is large, the strength is the same as that of porous ceramics with uniform small pore size structure;when the volume fraction of small pores is large, the strength is the same as that of porous ceramics with uniform large pore size structure. © 2021, CC BY.

关键词： Compressive strength

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Phytochemical-Based Nanomedicine Stabilized with Polyvinylpyrrolidone for Enhanced Antibacterial, Antioxidant, and Anti-Inflammatory Activities

SSRN

引用

SSRN 2024年

作者： Oh, Hyeryeon Lee, Jin Sil Park, Hyojung Jeon, Byoung Seung Lee, Sang Soo Sung, Daekyung Lim, Jong-Min Choi, Won Il Bio-Convergence Materials R&D Division Korea Institute of Ceramic Engineering and Technology 202 Osongsaengmyeong 1-ro Osong-eup Heungdeok-gu Chungbuk Cheongju28160 Korea Republic of School of Materials Science and Engineering Gwangju Institute of Science and Technology 123 Cheomdan-gwagiro Buk-gu Gwangju61005 Korea Republic of Department of Electronic Materials Devices and Equipment Engineering Soonchunhyang University 22 Soonchunhyang-ro Shinchang-myeon Chungcheongnam-do Asan-si31538 Korea Republic of Department of Chemical Engineering Soonchunhyang University 22 Soonchunhyang-ro Shinchang-myeon Chungcheongnam-do Asan-si31538 Korea Republic of

PurposePhytoncide (Pht) is a volatile organic compound of plant origin that exhibits antioxidant and antimicrobial properties. However, despite its inhibitory effect on food-borne pathogenic bacterial growth, its hydrophobic nature and susceptibility to biodegradation under physiological conditions limits its application in functional foods, cosmetics, and medicines. In this study, we developed Pht-loaded polyvinylpyrrolidone (PVP) micelles (Pht@PVP MC) via micelle *** was solubilized using different types of PVP as micellar vehicles. The as-prepared Pht@PVP MCs were characterized by dynamic light scattering and transmission electron microscopy. A colony counting method was employed to evaluate the improved antibacterial activity after encapsulation of Pht in PVP micelles. The ROS-scavenging activity and anti-inflammatory efficacy of Pht@PVP MC were analyzed in *** with both hydrophobic and hydrophilic moieties improved the aqueous solubility of Pht and stabilized it via steric hindrance. Higher molecular weight PVP at higher concentrations resulted in a smaller hydrodynamic diameter of Pht@PVP MC with a uniform size distribution. The spherical Pht@PVP MC maintained its size and polydispersity index in a biological buffer for two weeks without any considerable changes, indicating the successful stabilization of insoluble Pht using a hydrophilic PVP polymer. Accordingly, Pht@PVP MC exhibited enhanced antibacterial activity compared to bare Pht. The growth of the gram-positive bacterium Staphylococcus aureus was effectively inhibited by treatment with Pht@PVP MC. Furthermore, biocompatible Pht@PVP MC exhibited dose-dependent antioxidant and anti-inflammatory activities in *** findings indicate that Pht@PVP MC is a safe and effective alternative to synthetic antibacterial, antioxidant, and anti-inflammatory chemicals for various food, industrial, and biomedical applications. © 2024, The Authors. All rights reserved.

关键词： Micelles

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Picosecond optical-to-x-ray (Cd,Mg)Te radiation detectors

Picosecond optical-to-x-ray (Cd,Mg)Te radiation detectors

引用

2023 Conference on Lasers and Electro-Optics, CLEO 2023

作者： Cheng, J. Komissarov, I. Chen, G. Chakraborty, D. Kutcher, S. Chen, H. Trivedi, S. Sobolewski, Roman Materials Science Graduate Program University of Rochester RochesterNY14627 United States Laboratory for Laser Energetics University of Rochester RochesterNY14623 United States Department of Electrical and Computer Engineering University of Rochester RochesterNY14627 United States Brimrose Technology Corp SparksMD21152 United States

We developed a dual optical/x-ray ultrafast photodetector based on in-house grown Cdo * Mg0.03Te single crystals. The detector is characterized by ~200 ps full-width-at-half-maximum, readout-electronics limited photor... 详细信息

ISBN: (纸本)9781957171258

关键词： X ray detectors

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