CEM-WAVE’s Post

#QTNano: https://lnkd.in/dEZSEQ5f Unveiling the Potential of Nanoalloys for Advanced Applications Nanoalloys are being explored for a variety of uses, but we still don't fully understand their physical and chemical properties, especially since quantum-size effects are significant for particles around 1 nm in diameter. In this study, we used density functional theory calculations to examine the structure, energy, and electronic properties of 55-atom A55-nBn nanoalloys, where A and B can be Al, Cu, Zn, or Ag. To create different structures, we used clustering algorithms and design principles, resulting in a variety of conformations. Our analysis of excess energy revealed that the CuAl, CuAg, CuZn, and AlAg nanoalloys are the most stable, particularly the Al42Cu13 and Al42Ag13 compositions, which form onion-like and core-shell structures, respectively. Using Spearman’s correlation analysis, we found that certain structural properties, such as the number of under-coordinated atoms, effective coordination number, average bond lengths, and chemical order parameter, are closely linked to the energy stability of the nanoalloys. Additionally, properties like particle volume, binding energy, and average bond length show a linear relationship with the composition. Our findings enhance the understanding of nanoalloys and their stability, paving the way for better control and design of these materials for various technological applications.

🌟 Exciting News! 🌟   I'm thrilled to announce that our research group's groundbreaking work, as part of the CEM-WAVE project activities, is now published online! 🎉   Our article, "𝗜𝗺𝗽𝗿𝗼𝘃𝗲𝗱 𝗱𝗲𝗻𝘀𝗶𝗳𝗶𝗰𝗮𝘁𝗶𝗼𝗻 𝗼𝗳 𝗦𝗶𝗖𝗳/𝗦𝗶𝗖 𝗰𝗼𝗺𝗽𝗼𝘀𝗶𝘁𝗲𝘀 𝗯𝘆 𝗠𝗶𝗰𝗿𝗼𝘄𝗮𝘃𝗲-𝗮𝘀𝘀𝗶𝘀𝘁𝗲𝗱 𝗖𝗵𝗲𝗺𝗶𝗰𝗮𝗹 𝗩𝗮𝗽𝗼𝗿 𝗜𝗻𝗳𝗶𝗹𝘁𝗿𝗮𝘁𝗶𝗼𝗻 𝗽𝗿𝗼𝗰𝗲𝘀𝘀 𝗯𝗮𝘀𝗲𝗱 𝗼𝗻 𝗺𝘂𝗹𝘁𝗶𝗳𝗿𝗲𝗾𝘂𝗲𝗻𝗰𝘆 𝘀𝗼𝗹𝗶𝗱-𝘀𝘁𝗮𝘁𝗲 𝘀𝗼𝘂𝗿𝗰𝗲𝘀 𝗲𝘅𝗰𝗶𝘁𝗮𝘁𝗶𝗼𝗻," has been published in the EUROPEAN CERAMIC SOCIETY!   This research reports on the results obtained from an improved MW-CVI technique for fabricating square-shaped SiCf/SiC CMC plates. An innovative Multiport-Multifrequency approach has been developed to tailor the CMC preform temperature profile while increasing the heating pattern uniformity by exploiting the frequency tunability of a 2 kW x 3 Solid-State generators system, developed by Fricke und Mallah Microwave Technology (Marcel Mallah). The benefits expected from the usage of these coherent microwave sources have been then maximized thanks to the peculiar electromagnetic design of the MW-CVI reactor in Pisa.   𝗞𝗲𝘆 𝗰𝗼𝗻𝘁𝗿𝗶𝗯𝘂𝘁𝗶𝗼𝗻𝘀 𝘁𝗼 𝘁𝗵𝗶𝘀 𝘄𝗼𝗿𝗸 𝗶𝗻𝗰𝗹𝘂𝗱𝗲:   • Challenging and pivotal high-temperature dielectric permittivity and emissivity measurements (by Dr.Olivier Rozenbaum, and Dr. Leire del Campo from CNRS-CEMHTI), rigorous numerical modeling of the coupled electromagnetic-thermal problem using COMSOL, Inc., and optimized experimental infiltration trials by Dr. Roberto D'Ambrosio, Dr. Giuseppe Annino, and Dr. Andrea Cintio at CNR-IPCF and Prof. Andrea Lazzeri from the Università di Pisa.   • Robust numerical modeling of the infiltration process evaluating the conditions under which the desired inside-out densification front is obtained by Prof. Gerard L VIGNOLES and Dr. Rami BECHARA, PhD Bechara from LCTS - Laboratoire des Composites ThermoStructuraux UMR 5801.   • Novel fabrication route of SiCf/SiC preforms via Filament Winding (FW) technique using 3ʳᵈ gen SiC fibers coated with a multi-layer (SiC/BN)₃ interphase by Dr. Jens Schmidt, Dr. Alexander Konschak, Dr. Jonathan Maier and Dr. Liviu Toma from Fraunhofer Institute for Silicate Research ISC.   This is just a glimpse of the foundational work being done to optimize the MW-CVI process for producing large SiC-based CMC samples. Special thanks to the project Coordinator, Prof. Andrea Lazzeri, and all the incredible researchers and institutes involved.   Stay tuned for more exciting developments from our team in the near future!   𝗥𝗲𝗮𝗱 𝘁𝗵𝗲 𝗳𝘂𝗹𝗹 𝗮𝗿𝘁𝗶𝗰𝗹𝗲 𝗵𝗲𝗿𝗲: https://lnkd.in/durhxfn2 #CMCs #SiC #Ceramics #MaterialsInfiltration #SiliconCarbide #CVI #ChemicalVaporInfiltration #AdvancedMaterials #MaterialScience #Composites #MicrowaveTechnology #CEMWAVE

Improved densification of SiCf/SiC composites by microwave-assisted chemical vapor infiltration process based on multifrequency solid-state sources excitation: https://lnkd.in/dD7TUAe4 This paper addresses the possibility of improving and controlling the temperature profile of a Ceramic Matrix Composite preform in a multiport Microwave-assisted Chemical Vapor Infiltration (MW-CVI) pilot-scale plant, based on a multifrequency excitation of the reactor by three solid-state sources. Authors: Roberto D'Ambrosio, Giuseppe Annino, Andrea Cintio (#IPCF); Andrea Lazzeri (#IPCF & Dipartimento di Ingegneria Civile ed Industriale, Università di Pisa), Amin M.G. Aghdam (Dipartimento di Ingegneria Civile ed Industriale, Università di Pisa); Alexander Konschak, Jens Schmidt, Jonathan Maier, Liviu Toma (Fraunhofer-Institute for Silicate Research ISC/Center for High Temperature Materials and Design HTL); Leire del Campo, Olivier Rozenbaum (CNRS - CEMHTI); Marcel Mallah, Steffen Probst (Fricke und Mallah Microwave Technology GmbH), Gerard L VIGNOLES, Rami BECHARA, PhD (U. Bordeaux, CNRS, CEA, Safran: Lab. for ThermoStructural Composites, LCTS). #CeramicMatrixComposites #SiC/SiC #ChemicalVaporInfiltration #MicrowaveAssistedPprocesses #SolidStateSources #MultifrequencyTechniques

It is said that fundamental physical phenomena are mostly revealed at low temperature! Although lead free Bismuth based halide perovskites are increasingly used in solar cells, several questions need to be addressed such as how the lattice expansion and contraction in these materials are affected by low temperature. Using dielectric spectroscopy and low temperature X-Ray diffraction experiments, we have demonstrated how cationic variations in the A3Bi2I9 system changes their dielectric and structural properties. A wonderful collaboration with Dipankar Das Sarma and Sam Stranks. Check our recent paper in Journal of Materials Chemistry C! #perovskite #leadfree #lowtemperature #RSC https://lnkd.in/gnZ2MmzD

Assessing Shear Strength of Silica-Nash Geopolymer Composite Using Molecular Dynamic Simulation https://ow.ly/rgvZ50TSVkt #JMC #BegellHouse #MultiscaleEngineering #CompSci #Engineering #MultiscaleModeling #SimulationTech #NanoEngineering #ComputationalResearch

Study on the Thermodynamic Properties of Thin Film of FCC Interstitial Alloy AuSi at Zero Pressure Using the Statistical Moment Method | Article by Nguyen Thi Hoa, Nguyen Quang Hoc and Hua Xuan Dat https://lnkd.in/gRgkuTHg University of Transport and Communications;Hanoi National University of Education;MDPI #binary #interstitial #alloy; #thin #film; #thermodynamic #properties; #statistical #moment #method #physics #Abstract We built a model and proposed a theory about the thermodynamic properties of face-centered cubic (FCC) binary interstitial alloy’s thin films based on the statistical moment method and performed numerical calculations for AuSi (gold silicide). First, the statistical moment method (SMM) calculations for the thermodynamic properties of Au are compared with reported experiments and calculations that show a good agreement between the calculations in this paper and earlier studies. Additionally, the SMM calculations for thermodynamic properties of AuSi alloy films are performed, which show that the thermal expansion coefficient, the specific heat at constant volume, and the specific heat at constant pressure increases, while the isothermal elastic modulus decreases with increasing temperature and increasing interstitial atom concentration. Furthermore, when the number of layers reaches 100, the thermodynamic properties of the film are similar to those of the bulk material. The achieved theoretical results for AuSi films are novel and can be useful in designing future experiments.

Assessing Shear Strength of Silica-Nash Geopolymer Composite Using Molecular Dynamic Simulation https://ow.ly/pYNV50TSVkv #JMC #BegellHouse #MultiscaleEngineering #CompSci #Engineering #MultiscaleModeling #SimulationTech #NanoEngineering #ComputationalResearch

This study proposes a novel method for detecting small defects and electrical stress in dielectric polymers using a self-reporting microsensor (SRM) inspired by Noctiluca scintillans. The SRM emits measurable fluorescence in response to nearby electric fields, allowing for real-time defect localization and electrical-stress visualization. A controllable dielectric microsphere is designed to enhance detection accuracy by adjusting the electroluminescence threshold. To mitigate potential degradation in polymer performance, long molecular chains are assembled on the SRM surface to form an interpenetrating network. Finite element analyses and experiments confirm the effectiveness of the SRM for nondestructive defect visualization and electrical-stress monitoring, positioning it as a promising sensing method for materials. Read more details: https://lnkd.in/eyE6zH7U #polymerscience

📚 Highly Cited Paper Spotlight! 🏆 We are excited to highlight a significant contribution to our journal: "Numerical Simulation of Cooling Plate Using K-Epsilon Turbulence Model to Cool Down Large-Sized Graphite/LiFePO4 Battery at High C-Rates" by Satyam Panchal. This paper has garnered considerable attention and citations for its innovative approach in improving battery cooling systems. 📑 Read the Paper: https://brnw.ch/21wLOZQ Congratulations to the authors for their outstanding work and contribution to the field! #BatteryCooling #ThermalManagement #EnergyStorage #NumericalSimulation #KepsilonModel

Assessing Shear Strength of Silica-Nash Geopolymer Composite Using Molecular Dynamic Simulation https://ow.ly/oB5P50TSVks #JMC #BegellHouse #MultiscaleEngineering #CompSci #Engineering #MultiscaleModeling #SimulationTech #NanoEngineering #ComputationalResearch