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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

引用

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

arXiv

引用

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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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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High Spatial Resolution Terahertz Time-Domain Imaging of Murine Pancreatic Ductal Adenocarcinoma Tissues

High Spatial Resolution Terahertz Time-Domain Imaging of Mur...

引用

2023 Conference on Lasers and Electro-Optics, CLEO 2023

作者： Chakraborty, Debamitra Mills, Bradley N. Cheng, Jing Komissarov, Ivan Gerber, Scott Sobolewski, Roman Materials Science Graduate Program University of Rochester RochesterNY14627-1299 United States Laboratory for Laser Energetics University of Rochester RochesterNY14623 United States Department of Surgery University of Rochester Medical Center RochesterNY14642 United States Department of Electrical and Computer Engineering University of Rochester RochesterNY14627-0231 United States

We developed a terahertz time-domain spectroscopy system to generate high-resolution 2-dimensional images of paraffin-embedded murine pancreatic ductal adenocarcinoma tissues using the refractive index and absorption ... 详细信息

ISBN: (纸本)9781957171258

关键词： Tissue

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HADOKEN: An Open-Source Software Package for Predicting Electron Confinement Effects in Various Nanowire Geometries and Configurations

arXiv

引用

arXiv 2022年

作者： Wong, Bryan M. Chevalier, Cameron Department of Chemical & Environment Engineering Materials Science & Engineering Program Department of Physics & Astronomy Department of Chemistry University of California-Riverside RiversideCA92521 United States

We present an open-source software package, HADOKEN (High-level Algorithms to Design, Optimize, and Keep Electrons in Nanowires), for predicting electron confinement/localization effects in nanowires with various geometries, arbitrary number of concentric shell layers, doping densities, and external boundary conditions. The HADOKEN code is written in the MATLAB programming environments to aid in its readability and general accessibility to both users and practitioners. We provide several examples and outputs on a variety of different nanowire geometries, boundary conditions, and doping densities to demonstrate the capabilities of the HADOKEN software package. As such, the use of this predictive and versatile tool by both experimentalists and theorists could lead to further advances in both understanding and tailoring electron confinement effects in these nanosystems. © 2022, CC BY.

关键词： Poisson equation

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Microstructure, Properties and Crystallographic Orientation of Novel Austenitic Fe-26mn-0.4c Steel Under Hot Torsion Process

SSRN

引用

SSRN 2023年

作者： da Silva Lima, Marcos Natan França Schmalz, Guilherme Luis Loureiro, Rodrigo de Carvalho Paes Ferreira, João Carlos Rodrigues, Samuel Filgueiras Muñoz, Jessica Calvo Cabrera Marrero, José María de Abreu, Hamilton Ferreira Gomes Department of Metallurgical and Materials Engineering Federal University of Ceará Campus do Pici bloco 729 Fortaleza Ceará60020-181 Brazil Graduate Program in Materials Engineering Federal Institute of Education Science and Technology of Maranhão Sao Luis65030-005 Brazil Department Materials Science and Metallurgical Engineering Universitat Politècnica de Catalunya: Catalunya Bl. I Barcelona08930 Spain

An experimental austenitic twin-induced plasticity (TWIP) steel was deformed under hot torsion tests. Two different total equivalent strains were employed in order to raise its yield strength while keeping reasonable toughness. The material was strained isothermally at 900 °C with a low strain rate of 0.05 s–1. The effects of torsional deformation on the microstructure, texture and mechanical properties of TWIP-FeMnCCr steel were investigated and compared with the as-received samples. X-Ray Diffraction (XRD) measurements were performed to identify the phases present in the metal before and after the thermomechanical process. Scanning electron microscopy (SEM), Electron backscatter diffraction (EBSD), Orientation distribution function (ODF) analysis and tensile experiments complemented the investigation of this research. The main deformation mechanism changed from conventional sliding inside the grain to nucleated twinning from the grain boundaries, which led to the decrease of the grains to less than 1 μm (UFG - Ultrafine Grains). The results indicate that the deformation mechanisms transition dependent on grain size is associated with the discontinuous flow profile of the material. This was due to changes in the density of dislocations within the grain and the movement of dislocations around the yield point. No martensitic transformation was detected during the strain and neither from the twinning mechanism in the microstructure after the torsion deformation. The best balance between high strength and good ductility (920 MPa and 52%) was obtained after the total equivalent strain of 2.6. It was verified that the employed thermomechanical schedule affects the displacement of the substructure with the formation of subgrains influencing the hardening behavior, texture and yield strength of the metal. © 2023, The Authors. All rights reserved.

关键词： Textures

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