Article
Chemistry, Physical
Cheng-Hui Xia, Yang Wang, Jing-Jing Wang, Xiao-Gang Lu, Lijun Zhang
Summary: A specially designed diffusion triple and three diffusion couples were used to determine isothermal sections of the Co-Fe-Ni alloy system at 1073 K and 1173 K. The binary thermodynamic parameters of the fcc and bcc phases were modified and further used to reassess the Co-Fe-Ni system above 873 K, neglecting the low-temperature ordered phases. The atomic mobilities of FeeNi fcc phase were assessed to reproduce the literature data and the present extracted interdiffusion coefficients from two FeeNi diffusion couples.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Mina Aziziha, Juliano Schorne-Pinto, Jacob A. Yingling, Clara M. Dixon, Johnathan C. Ard, Mahmoud A. A. Aslani, Amir M. Mofrad, Theodore M. Besmann
Summary: The thermochemical properties of lithium halide pseudobinary systems were assessed and calculations for related pseudoternary and pseudoquaternary systems were performed using a modified quasi-chemical model. The ability to compute the vapor pressures of the dominant iodide species is of interest for accident analysis.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Syed Ghazi Sarwat, K. R. Ravi
Summary: Most liquids crystallize when cooled, but this process can be obstructed if the cooling rate exceeds a critical value. The study in this communication investigates whether the atomic interactions in the liquid state can be a valid measure of a material's glass-forming ability using CALPHAD.
Article
Thermodynamics
Zixuan Deng, Kai Xu, Yueyan Tian, Ming Lou, Renhao Xue, Ligang Zhang, Libin Liu, Keke Chang
Summary: Detailed thermodynamic and kinetic descriptions of the Ti-Zn system are crucial for the design of titanium alloys. This study revisited the Ti-Zn system through experimental and computational investigations, providing valuable data for understanding phase equilibria and calculating thermodynamic properties.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Jin Zhang, Lingjian Peng, Lizhong Zhou, Yegao Chen
Summary: In this study, the slag-metal and gas-slag-metal equilibrium models were used via the Calphad technique to predict the Si content in submerged arc welded metal. It was found that the gas-slag-metal equilibrium model provided more accurate predictions of Si content compared to the slag-metal equilibrium model. Additionally, the gas-slag-metal equilibrium model was able to predict the transfer direction of Si between the flux and weld metal, even when there was no SiO2 present in the initial flux. The kinetic factors affecting the transfer behavior of Si were evaluated to explain the deviation between measured Si content and the equilibrium model predictions.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Metallurgy & Metallurgical Engineering
W. Gierlotka, W. Gasior, A. Debski, M. Zabrocki
Summary: A thermodynamic model of a binary indium-lithium system is proposed in this study. The model, obtained using the Calphad approach, describes the liquid phase with an associate model and includes the solid phases determined by ab-initio calculation. The self-consistent thermodynamic parameters obtained from the model reproduce the experimental data well and enable further calculations of multi-component systems. The proposed model can be used for further descriptions of ternary systems.
JOURNAL OF MINING AND METALLURGY SECTION B-METALLURGY
(2022)
Article
Materials Science, Multidisciplinary
Marek Zajusz, Monika Jawanska, Juliusz Dabrowa, Katarzyna Berent, Grzegorz Cieslak, Tadeusz Kulik, Krzysztof Mroczka
Summary: The diffusion kinetics of BCC-structured high-entropy alloys (HEAs) are experimentally studied, revealing fast diffusion kinetics and supporting the absence of sluggish diffusion effect in HEAs.
MATERIALS RESEARCH LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Emily E. Moore, Timothy P. Genda, Enrica Balboni, Zurong Dai, Aurelien Perron, Kimberly B. Knight
Summary: In a ground-interacting nuclear explosion, the composition and texture of the resulting melt can provide insights into the early cooling conditions of these events. This study uses the CALPHAD method to predict temperature and composition ranges where stable liquid immiscibility might occur in nuclear fallout glass. It also explores the sensitivity of immiscibility to the presence of certain elements and introduces partition coefficients to understand the distribution of components in the melt.
APPLIED SCIENCES-BASEL
(2023)
Article
Chemistry, Multidisciplinary
Per Soederlind, Alexander Landa, Randolph Q. Hood, Emily E. Moore, Aurelien Perron, Joseph T. McKeown
Summary: We have presented a study on the high-temperature thermodynamic properties of graphite using first-principles anharmonic theory. Our results demonstrate that the inclusion of anharmonic lattice vibrations is crucial for accurate thermodynamic quantities above 1000 K.
APPLIED SCIENCES-BASEL
(2022)
Article
Chemistry, Physical
Muhammad Raies Abdullah, Cai Hongneng, Fang Liang
Summary: In this study, the stabilities of secondary phases in steel alloys were simulated using computational thermodynamics, with a focus on enhancing strength and longevity of reactor pressure vessel steel. The simulations provided insights into the mechanisms affecting fatigue resistance and toughness of steel, offering a potential solution through optimizing steel composition and heat treatment parameters.
Article
Materials Science, Multidisciplinary
Viera Homolova, Ales Kroupa
Summary: The aluminum-rich corner of the Al-Co-Pd ternary system was thermodynamically modeled using the CALPHAD method in this study. Different ternary phases were described using the order-disorder model, and the solubility of the third element in binary intermetallic phases was also modeled. The experimental results were used to optimize the thermodynamic parameters, resulting in good agreement between the experimental and calculated results.
Article
Thermodynamics
Mehdi Noori, Bengt Hallstedt
Summary: In this work, the Al-Co-Fe ternary system was thermodynamically modeled using the Calphad method, and the optimized model showed good agreement with experimental measurements.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2021)
Article
Nanoscience & Nanotechnology
Rangasayee Kannan, Peeyush Nandwana
Summary: The search for new alloys with improved properties is a continuous process with infinite combinations and amounts of alloying elements. Advancements in machine learning have made navigating this vast search space possible. However, training machine learning models and tuning their hyper-parameters to make accurate predictions can be time-consuming and require high-performance computing resources. In this study, a generic approach is presented to accelerate alloy discovery using high throughput CALPHAD calculations, synthetic data generation, and data mining. As a demonstration, super bainitic steels that form bainite at 200 degrees C in lower transformation times are designed.
SCRIPTA MATERIALIA
(2023)
Article
Materials Science, Multidisciplinary
Geraldine Anis, Moataz M. Attallah, Mostafa Youssef, Hanadi Salem
Summary: Research interest in multi-principal element high entropy alloys (HEAs) has increased since 2004. This study used the calculation of phase diagrams (CALPHAD) method to construct phase diagrams of four HEA systems. The focus was on the single face-centered cubic (fcc) solid solution phase and a thermodynamic analysis was carried out to understand its stabilization. The results showed that the stability of the single fcc solid solution phase depended on temperature and could be either enthalpy- or entropy-stabilized. Additionally, the study explored the impact of interstitial nonmetals on phase equilibria.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2022)
Article
Metallurgy & Metallurgical Engineering
Hao Wu, Nobuo Nakada
Summary: The eutectoid transformation of delta-ferrite to gamma-austenite and carbide was studied in Fe-Cr binary alloy. The growth of gamma-austenite and M23C6 carbide in pearlite was found to have a preference growth direction along [011], with a cube-on-cube orientation relationship within the 8-pearlite structure. The formation of 8-pearlite followed parabolic kinetics, with interlamellar spacing gradually increasing over time. The dominant mechanism for 8-pearlite formation was determined to be partitioning local equilibrium with long-range Cr diffusion through the interface.
ISIJ INTERNATIONAL
(2022)
Article
Chemistry, Physical
Yasaman Shirazi Moghadam, Sirshendu Dinda, Abdel El Kharbachi, Georgian Melinte, Christian Kuebel, Maximilian Fichtner
Summary: Recent studies have shown that disordered rock salt oxyfluorides with Li excess could be potential cathode materials for Li-ion batteries. This study demonstrates that fluorine can enhance the stability of the structure and improve lithium diffusion in a percolation network. The synthesis of four representative Mn-based disordered rock salt materials clarifies the effect of fluorine on the structural and electrochemical properties. The study shows that materials with high F/Li ratios exhibit good cyclability and high initial capacity.
CHEMISTRY OF MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Federico Scaglione, Sergio Arnaboldi, Cristian Viscardi, Marcello Baricco, Mauro Palumbo
Summary: This paper reports two case studies where solidification processes were successfully investigated using CALPHAD-based methodologies. The first case involves the use of thermodynamic databases to describe the solidification processes of a precious Au-base alloy containing Ir as a grain refiner. The second case involves the development and use of a quaternary database for Al-Mg-Si-Er alloys for additive manufacturing.
Review
Chemistry, Analytical
Matteo Dotoli, Riccardo Rocca, Mattia Giuliano, Giovanna Nicol, Flavio Parussa, Marcello Baricco, Anna Maria Ferrari, Carlo Nervi, Mauro Francesco Sgroi
Summary: The electrification of passenger cars is an effective way to reduce noxious emissions and mitigate global warming. The use of Li-ion battery packages as energy storage systems is required for this paradigm shift in the transport sector. The integration of battery management systems and sensors is crucial for ensuring the safe operation of automotive battery packages.
Article
Chemistry, Physical
Mauro Palumbo, Kazuaki Kisu, Valerio Gulino, Carlo Nervi, Lorenzo Maschio, Silvia Casassa, Shin-ichi Orimo, Marcello Baricco
Summary: This study investigates a metal borohydride ammonia borane complex as an electrolyte for magnesium-based batteries. The compound's characteristics are characterized using theoretical methods, and the migration of magnesium ions is analyzed. The results show that the activation energy for ion migration in solid-state electrolytes can be reliably estimated using DFT-based methods.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Yasaman Shirazi Moghadam, Abdel El Kharbachi, Musa Ali Cambaz, Sirshendu Dinda, Thomas Diemant, Yang Hu, Georgian Melinte, Maximilian Fichtner
Summary: This study investigates the implementation of a chemically inert and Li ion conducting borate-based coating on Li-rich Mn-based disordered rocksalt (DRS) oxyfluoride cathode materials. The coated samples show improved capacity retention and reduced Mn-dissolution, although an initial capacity loss is observed. The presence of the coating also reduces interfacial resistance, benefiting Li ion transfer. This research opens up possibilities for the further development of DRS cathode materials with high performance for Li-ion batteries.
ADVANCED MATERIALS INTERFACES
(2022)
Article
Chemistry, Physical
Jussara Barale, Federico Nastro, Davide Violi, Paola Rizzi, Carlo Luetto, Marcello Baricco
Summary: This study comprehensively presents the on-site compression of green hydrogen using metal hydrides, including the setup of a metal hydride compressor and the energy consumption and efficiency considerations. The compressor achieves compression of hydrogen from 28 bar to 250 bar, with high isentropic efficiency and average hydrogen flowrate.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Laura de Kort, Peter Ngene, Marcello Baricco, Petra de Jongh, Valerio Gulino
Summary: It was found that the addition of silica nanoparticles to iodide-substituted LiBH4 significantly improves the ion conductivity and cycle life of all-solid state batteries. The synthesized h-Li(BH4)0.8(I)0.2-SiO2 demonstrates a Li+ conductivity of 9.3 x 10-5 S cm-1 at room temperature and an improved stability against Li-metal. The all-solid state battery Li|h-Li(BH4)0.8(I)0.2-SiO2|TiS2 showed good long-term cyclability, demonstrating the enhanced cycling stability of the electrolyte due to the addition of oxide nanoparticles.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Yasaman Shirazi Moghadam, Yang Hu, Abdel El Kharbachi, Stephanie Belin, Thomas Diemant, Jun Chen, Robert A. House, Peter G. Bruce, Maximilian Fichtner
Summary: In this work, synchrotron operando X-ray absorption spectroscopy (XAS) was used to study the chemical and structural evolution of Mn and Ti in Li-rich disordered rocksalt (DRS) cathode compounds for Li-ion batteries. The results provide insights into the development of Mn double-redox reactions in the DRS cathodes from initial cycles to prolonged cycling and elucidate the impacts of the reduced Mn redox activity and the increased local ordering on the cycling stability.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Annalisa Ferrarotti, Elisa Vittoria Ghiggini, Riccardo Rocca, Matteo Dotoli, Federico Scaglione, Claudio Errigo, Giancarlo Marchiaro, Marcello Baricco
Summary: Mathematical modelling and software simulation are effective tools for understanding and predicting corrosion processes. The COMSOL Multiphysics 5.6 software provides validated mathematical models for predicting and preventing corrosion. This study compared simulation results with laboratory tests to investigate the corrosion of zinc-coated steel sheets. The results of mathematical modelling and empirical tests allow estimation of the stability of the protective zinc layer over time. Discrepancies between analytical methods led to modifications in the model for better coherence with experimental data. A computational model of corrosion phenomena in an automotive component was developed, which could potentially replace time-consuming and expensive laboratory tests.
Article
Chemistry, Physical
Daniele De Caro, Michele Maria Tedesco, Jaume Pujante, Andrea Bongiovanni, Giovanni Sbrega, Marcello Baricco, Paola Rizzi
Summary: Sustainability is a crucial value for our society, and aluminum alloys are promising materials for achieving sustainability goals due to their strength and lightweight. However, the production of aluminum alloys emits a high amount of CO2. Therefore, the study and development of aluminum alloys with increased scrap content are essential. This study compared two sheet-aluminum 6181 alloys with different scrap content and a 6181 alloy from primary production. Results showed that secondary production alloys contained higher amounts of manganese, iron, and copper. The metallurgical and mechanical behaviors were similar to the primary produced alloy, but a decrease in formability was observed in high scrap content aluminum alloys.
Review
Materials Science, Multidisciplinary
Michele Maria Tedesco, Daniele De Caro, Paola Rizzi, Marcello Baricco
Summary: In this review, we compared nine different chemical compositions and several heat treatments of quenching and partitioning steels, and correlated these parameters with reported mechanical properties. We also considered sustainability and circular economy approaches for applications in the automotive sector, providing guidance for lightweighting and decarbonization of the steel industry.
Article
Chemistry, Physical
Iris Blumenhofer, Yasaman Shirazi Moghadam, Abdel El Kharbachi, Yang Hu, Kai Wang, Maximilian Fichtner
Summary: This study synthesizes manganese-based disordered rock salt oxyfluorides as cathode materials for lithium-ion batteries and investigates the effect of partial vanadium substitution on their properties. Heat treatment improves the symmetry and reduces defects, leading to improved capacity retention and response to cycling rate changes in the electrodes.
Review
Energy & Fuels
Martin Dornheim, Lars Baetcke, Etsuo Akiba, Jose-Ramon Ares, Tom Autrey, Jussara Barale, Marcello Baricco, Kriston Brooks, Nikolaos Chalkiadakis, Veronique Charbonnier, Steven Christensen, Jose Bellosta von Colbe, Mattia Costamagna, Erika Dematteis, Jose-Francisco Fernandez, Thomas Gennett, David Grant, Tae Wook Heo, Michael Hirscher, Katherine Hurst, Mykhaylo Lototskyy, Oliver Metz, Paola Rizzi, Kouji Sakaki, Sabrina Sartori, Emmanuel Stamatakis, Alastair Stuart, Athanasios Stubos, Gavin Walker, Colin J. Webb, Brandon Wood, Volodymyr Yartys, Emmanuel Zoulias
Summary: There has been a significant increase in industrial and public interest in hydrogen technologies recently, as hydrogen is seen as the ideal means for storing, transporting, and utilizing energy in combination with renewable and green energy sources. Green hydrogen production, storage, and usage are considered key technologies in future energy systems. Material-based systems for hydrogen storage and compression offer advantages over traditional systems, including lower maintenance costs, higher reliability, and safety. This paper summarizes the latest developments in hydrogen carriers for storage and compression and provides an overview of research activities in this field.
PROGRESS IN ENERGY
(2022)
Article
Electrochemistry
Matteo Dotoli, Emanuele Milo, Mattia Giuliano, Arianna Tiozzo, Marcello Baricco, Carlo Nervi, Massimiliano Ercole, Mauro Francesco Sgroi
Summary: This article focuses on the energy storage technology for electric vehicles using lithium-ion batteries. The optimization of kilometric ranges and charging times is discussed, emphasizing the tradeoff between time saving and preserving cell performance. The implementation of new multistage constant current profiles and their performances after 1000 cycles are compared to a reference profile. Additionally, the physicochemical and electrochemical characterization of aged cells and their possible implementation on board are presented and discussed.
Review
Energy & Fuels
Luca Pasquini, Kouji Sakaki, Etsuo Akiba, Mark D. Allendorf, Ebert Alvares, Jose R. Ares, Dotan Babai, Marcello Baricco, Jose Bellosta von Colbe, Matvey Bereznitsky, Craig E. Buckley, Young Whan Cho, Fermin Cuevas, Patricia de Rango, Erika Michela Dematteis, Roman V. Denys, Martin Dornheim, J. F. Fernandez, Arif Hariyadi, Bjrn C. Hauback, Tae Wook Heo, Michael Hirscher, Terry D. Humphries, Jacques Huot, Isaac Jacob, Torben R. Jensen, Paul Jerabek, Shin Young Kang, Nathan Keilbart, Hyunjeong Kim, Michel Latroche, F. Leardini, Haiwen Li, Sanliang Ling, Mykhaylo V. Lototskyy, Ryan Mullen, Shin-ichi Orimo, Mark Paskevicius, Claudio Pistidda, Marek Polanski, Julian Puszkiel, Eugen Rabkin, Martin Sahlberg, Sabrina Sartori, Archa Santhosh, Toyoto Sato, Roni Z. Shneck, Magnus H. Sorby, Yuanyuan Shang, Vitalie Stavila, Jin-Yoo Suh, Suwarno Suwarno, Le Thi Thu, Liwen F. Wan, Colin J. Webb, Matthew Witman, ChuBin Wan, Brandon C. Wood, Volodymyr A. Yartys
Summary: This review summarizes the latest research progress on hydrides based on magnesium and intermetallic compounds for energy storage. It covers topics such as hydrogen sorption mechanisms, synthesis and processing techniques, catalysts, and the development of new compounds. The article highlights the important role of these hydrides in the clean energy transition and the deployment of hydrogen as an energy vector.
PROGRESS IN ENERGY
(2022)
