Article
Materials Science, Multidisciplinary
A. Redermeier, E. Kozeschnik
Summary: The phase decomposition in binary Fe1-xCux system was studied using Monte Carlo simulations. The research combined density functional theory calculations and local chemical environment approach to predict and analyze the evolution of precipitates.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2021)
Article
Materials Science, Multidisciplinary
Mark Fedorov, Jan S. Wrobel, Andrew J. London, Krzysztof J. Kurzydlowski, Chu-Chun Fu, Tonci Tadic, Sergei L. Dudarev, Duc Nguyen-Manh
Summary: Using exchange Monte Carlo (MC) simulations based on an ab initio-parameterized Cluster Expansion (CE) model, the phase stability of low-Cr Fe-Cr alloys was explored as a function of vacancy (Vac), carbon, and nitrogen content. It was found that the addition of a small amount of C or N in an alloy without vacancies resulted in the formation of ordered compounds containing high amounts of Cr, C, and N. Cr segregated to interstitial atoms and the concentration of Cr in Cr-rich clusters increased with the concentration of C and/or N. In the presence of vacancies, C and N aggregate to the core regions of vacancy clusters, reducing the segregation of Cr-rich clusters. The structure of Cr-rich clusters varied depending on the concentration of interstitial atoms and the ratio of N to C. The predictions derived from MC simulations were in agreement with experimental observations of Fe-Cr alloys exposed to ion irradiation.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Physics, Applied
Shalika Ram Bhandari, K. C. Santosh, Sarita Lawaju, Ram Kumar Thapa, Gopi Chandra Kaphle, Madhav Prasad Ghimire
Summary: By using density functional theory, the electronic and magnetic properties of Ca2CrIrO6 and Ca2FeIrO6 were investigated, revealing changes in bandgap and effective magnetic moment upon element replacement, indicating potential applications. The findings suggest the possibility of manipulating bandgap and effective magnetic moment through chemical tuning for material fabrication in device applications. Further estimation of Curie temperature (T-C) suggests valid trends similar to other perovskites, providing useful insights for experimental synthesis and transport measurement in modern technological devices.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Mark Fedorov, Jan S. Wrobel, Witold Chrominski, Grzegorz Cieslak, Magdalena Plocinska, Krzysztof J. Kurzydlowski, Duc Nguyen-Manh
Summary: The relative phase stability of fcc and bcc Cr-Fe-Mn-Ni alloys was studied using density functional theory, cluster expansion (CE), and Monte Carlo (MC) simulations. The CE models enabled the calculation of Gibbs free energies of formation for different compositions, and the MC simulations provided insights into the stability of these alloys at different temperatures. The results obtained were in line with experimental data and helped identify the alloys that are predicted to have a single fcc phase over a wide temperature range.
Article
Chemistry, Physical
M. Dias, P. A. Carvalho, A. P. Goncalves, E. Alves, J. B. Correia
Summary: The formation possibility of a simple solid solution in the Cu-Fe-Ni-Mo-W multicomponent alloy was studied using a combination of simulation and experimental production. The results suggest that a two-phase mixture formation is more likely for this alloy, as indicated by the Monte Carlo simulation, which is in closer agreement with the experimental results.
Article
Construction & Building Technology
Taoyi Yu, Ani Khaloian-Sarnaghi, Franziska Seeber, Jan-Willem van de Kuilen
Summary: In this study, Monte-Carlo analysis is conducted to investigate the influence of annual-ring orientation on stress concentration in curved glulam beams. A virtual cutting program is developed to simulate the sawing processes and generate a database of sawn boards with characterized material direction. Randomly selected lamellas from the database are used to construct FE models for Monte-Carlo simulation. The results show that considering the annual-ring effect can significantly increase the radial stress in the middle height area of the glulam beams, indicating an underestimation of stress in common practice.
CONSTRUCTION AND BUILDING MATERIALS
(2023)
Article
Mathematics, Applied
Zexi Song, Zhiqiang Tan
Summary: This study investigates a class of irreversible sampling algorithms called Hamiltonian assisted Metropolis sampling (HAMS), which utilizes numerical methods for Langevin dynamics. The results show that HAMS algorithm consistently outperforms other algorithms in sampling high-dimensional latent variables.
SIAM JOURNAL ON SCIENTIFIC COMPUTING
(2022)
Article
Materials Science, Multidisciplinary
Lei Wang, Reza Darvishi Kamachali
Summary: This research utilized a density-based model to calculate multi-component grain boundary phase diagrams and studied the Fe-Mn-Cr, Fe-Mn-Ni, Fe-Mn-Co, Fe-Cr-Ni, and Fe-Cr-Co alloy systems. The study found that despite solute segregation enrichment, a grain boundary may have a lower solubility limit than the bulk, promoting interfacial chemical decomposition.
Article
Statistics & Probability
Zexi Song, Zhiqiang Tan
Summary: This paper studies various Markov chain Monte Carlo (MCMC) methods to improve random walk Metropolis sampling and proposes Hamiltonian-assisted Metropolis sampling (HAMS) algorithms. The experiments demonstrate that the proposed algorithms consistently yield superior results using the same preconditioning schemes.
JOURNAL OF THE AMERICAN STATISTICAL ASSOCIATION
(2023)
Article
Computer Science, Artificial Intelligence
Vyacheslav Kungurtsev, Adam Cobb, Tara Javidi, Brian Jalaian
Summary: With the widespread use of embedded software on autonomous devices, federated learning performed by decentralized networks of agents is becoming increasingly important. Bayesian approaches benefit from offering more uncertainty information, and Langevin and Hamiltonian methods are effective for sampling from uncertain distributions. We present the first approach to incorporating constant stepsize Metropolis-adjusted HMC in the decentralized sampling framework and demonstrate its effectiveness numerically on standard real-world problems, including decentralized learning of non-convex neural networks.
Article
Green & Sustainable Science & Technology
Alan A. Rico-Barragan, J. Raziel Alvarez, Sandra Pioquinto-Garcia, Joelis Rodriguez-Hernandez, Pasiano Rivas-Garcia, Nancy E. Davila-Guzman
Summary: This study aims to achieve a cleaner production of MIL-101(Cr) by considering environmental, technical, and economic criteria. The optimized synthesis process resulted in MIL-101(Cr) with good textural properties, suitable for toluene capture at low concentrations. Environmental analysis showed significant impacts in Climate Change, Fossil Depletion, and Particulate Matter categories. The cleaner MIL-101(Cr) synthesis presented 64% minor environmental impact and is 34% more economical than a conventional MOF synthesis. Overall, this research is a step toward comprehensive synthesis of MOFs for adsorption applications.
SUSTAINABLE PRODUCTION AND CONSUMPTION
(2023)
Article
Physics, Multidisciplinary
Yang Zhao-Xi, Liu Wen-Bo, Zhang Cong-Yu, He Xin-Fu, Sun Zheng-Yang, Jia Li-Xia, Shi Tian-Tian, Yun Di
Summary: Ferritic/martensitic steel with a Cr atomic content of 7%-15% is a promising candidate for advanced nuclear power systems due to its swelling and creep fracture resistance under irradiation. The segregation of Cr at grain boundaries is greatly influenced by temperature and significantly enhanced under irradiation. Increasing Cr concentration in the matrix weakens the relative increase of Cr concentration at grain boundaries.
ACTA PHYSICA SINICA
(2021)
Article
Mechanics
Haibing Peng
Summary: Despite the widespread use of Navier-Stokes equations in computational-fluid-dynamics (CFD), there are still unanswered questions due to the absence of considering the statistical nature of discrete air molecules. In this study, we propose a statistical mechanics-based approach called the volume-element method, which allows for the numerical evaluation of aerodynamic lift and drag. We obtained pressure and friction values as a function of the angle of attack for flat-plate airfoils, and this method can be directly applied to convex-shape airfoils and combined with Monte Carlo simulations for concave-shape airfoils. This approach not only has implications for aerodynamic applications, but also opens up possibilities for further applications in Boson or Fermi gases.
Article
Energy & Fuels
Pongpon Teerachawanwong, Waralee Dilokekunakul, Poomiwat Phadungbut, Nikom Klomkliang, Somsak Supasitmongkol, Somboon Chaemchuen, Francis Verpoort
Summary: Metal-organic frameworks (MOFs) MIL-100 (Cr, Fe) synthesized by the hydrothermal method were subjected to heat treatment under an H(2 )flow, which enhanced crystallinity and exhibited superior CO2 adsorption capacity. The adsorption mechanism at a molecular level was examined using the grand canonical Monte Carlo method, and the heat contribution of each atom type was determined.
Article
Materials Science, Multidisciplinary
J. P. Balbuena, L. Malerba, N. Castin, G. Bonny, M. J. Caturla
Summary: A method based on object kinetic Monte Carlo is presented, which can simulate segregation and precipitation in metallic alloys with the presence of both vacancies and self-interstitials. The model divides the simulation box into cells and uses local concentration of the alloy to bias defect migration, considering the proper thermodynamics and stiffness coefficient for neighbor-ing effects. The explicit description of mixed pairs of point defects with the alloy element allows for correct reproduction of the temperature dependence of defect evolution.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
N. Castin, M. I. Pascuet, L. Messina, C. Domain, P. Olsson, R. C. Pasianot, L. Malerba
COMPUTATIONAL MATERIALS SCIENCE
(2018)
Article
Materials Science, Multidisciplinary
N. Anento, L. Malerba, A. Serra
JOURNAL OF NUCLEAR MATERIALS
(2018)
Article
Materials Science, Multidisciplinary
G. Bonny, C. Domain, N. Castin, P. Olsson, L. Malerba
COMPUTATIONAL MATERIALS SCIENCE
(2019)
Article
Materials Science, Multidisciplinary
M. Pascuet, G. Monnet, G. Bonny, E. Martinez, J. J. H. Lim, M. G. Burke, L. Malerba
JOURNAL OF NUCLEAR MATERIALS
(2019)
Article
Materials Science, Multidisciplinary
J. P. Balbuena, M. J. Aliaga, I Dopico, M. Hernandez-Mayoral, L. Malerba, I Martin-Bragado, M. J. Caturla
JOURNAL OF NUCLEAR MATERIALS
(2019)
Article
Materials Science, Multidisciplinary
M. J. Konstantinovic, L. Malerba
JOURNAL OF NUCLEAR MATERIALS
(2020)
Article
Materials Science, Multidisciplinary
Frank Bergner, Mercedes Hernandez-Mayoral, Cornelia Heintze, Milan J. Konstantinovic, Lorenzo Malerba, Cristelle Pareige
Article
Nuclear Science & Technology
Sergey Smolentsev, Gandolfo Alessandro Spagnuolo, Arkady Serikov, Jens Juul Rasmussen, Anders H. Nielsen, Volker Naulin, Jaime Marian, Matti Coleman, Lorenzo Malerba
FUSION ENGINEERING AND DESIGN
(2020)
Article
Materials Science, Multidisciplinary
B. Gomez-Ferrer, C. Dethloff, E. Gaganidze, L. Malerba, C. Hatzoglou, C. Pareige
JOURNAL OF NUCLEAR MATERIALS
(2020)
Article
Materials Science, Multidisciplinary
M. Pascuet, G. Bonny, G. Monnet, L. Malerba
JOURNAL OF NUCLEAR MATERIALS
(2020)
Article
Chemistry, Physical
N. Castin, G. Bonny, A. Bakaev, F. Bergner, C. Domain, J. M. Hyde, L. Messina, B. Radiguet, L. Malerba
MATERIALS TODAY ENERGY
(2020)
Article
Energy & Fuels
Lorenzo Malerba, Abderrahim Al Mazouzi, Marjorie Bertolus, Marco Cologna, Pal Efsing, Adrian Jianu, Petri Kinnunen, Karl-Fredrik Nilsson, Madalina Rabung, Mariano Tarantino
Summary: Nuclear energy is the main low-carbon electricity source in Europe, with a focus on developing next generation nuclear systems. Materials and material science play a crucial role in achieving safer, more efficient, more economical, and more sustainable nuclear energy. The paper proposes a research agenda that combines digital technologies with materials science practices to promote innovation and balance various nuclear energy interests.
Article
Materials Science, Multidisciplinary
M. J. Konstantinovic, A. Ulbricht, T. Brodziansky, N. Castin, L. Malerba
JOURNAL OF NUCLEAR MATERIALS
(2020)
Review
Nuclear Science & Technology
Lorenzo Malerba, Pietro Agostini, Marjorie Bertolus, Fabienne Delage, Annelise Gallais-During, Christian Grisolia, Karine Liger, Pierre-Francois Giroux
EPJ NUCLEAR SCIENCES & TECHNOLOGIES
(2020)
Article
Materials Science, Multidisciplinary
M. J. Konstantinovic, I. Uytdenhouwen, G. Bonny, N. Castin, L. Malerba, P. Efsing
Article
Materials Science, Multidisciplinary
Liuming Wei, Jingwen Li, Yonggang Li, Qirong Zheng, Fan Cheng, Chuanguo Zhang, Jingyu Li, Gaofeng Zhao, Zhi Zeng
Summary: This study investigates the influence of He-V complexes on H behaviors on different W surfaces using DFT calculations. The results show that H dissolution is most difficult but H trapping is easiest on the W (110) surface, while the opposite is true on the W (111) surface. Moreover, the presence of He-V complexes increases the difficulty of H diffusion from bulk to surface and desorption.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Yan Meng, Song Zeng, Chen Chen, Chaowen Zhu, Huahai Shen, Xiaosong Zhou, Xiaochun Han
Summary: The characteristics of magnetron sputtered Cr coatings vary with different temperature, bias voltage, and pressure. Coatings with random orientation, good crystallinity, and small grain size exhibit favorable oxidation behavior, while coatings with strong (200) texture, poor crystallinity, and large grains have many intrinsic defects that are detrimental to the protection property of the Cr coatings.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Xinyuan Xu, Zefeng Yu, Wei-Ying Chen, Aiping Chen, Arthur Motta, Xing Wang
Summary: This study presents an automated approach for characterizing grain morphology in TEM images recorded during ion irradiation. By combining a machine learning model and a computer vision algorithm, comparable results to human analysis can be achieved with significantly reduced analysis time. Researchers can train their own models following the procedures described in this study to automate grain morphology analysis of their own TEM images.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Shihao Wu, Dong Wang, Yapei Zhang, Koji Okamoto, Marco Pellegrini, Wenxi Tian, Suizheng Qiu, G. H. Su
Summary: The oxidation and degradation mechanisms of Cr coating on Zr alloy cladding under high temperature steam atmosphere are summarized, and a mathematical analysis model is established to predict the changes in coating thickness. The model is applied in the analysis of structure evolution under different conditions.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
V. Diaz-Mena, J. de Prado, M. Roldan, I. Izaguirre, M. Sanchez, M. Rieth, A. Urena
Summary: The brazeability of a cupronickel alloy was evaluated as a filler alloy for high-temperature joining of tungsten to steel. The study investigated the brazing conditions and the impact of the selected filler on the joint quality using numerical software. The results showed different metallurgical interactions and diffusion phenomena between the filler alloy and the base materials at different temperatures. The study emphasized the importance of selecting a suitable filler to mitigate residual stresses in the joints.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Pengcheng Zhu, Yajie Zhao, Yan-Ru Lin, Jean Henry, Steven J. Zinkle
Summary: This study investigates the effect of heavy-ion irradiation on radiation hardening in high-purity binary alloy Fe18Cr. Nanoindentation testing and high-quality TEM imaging were conducted to extract hardness and microstructure information. The strength factor was accurately calculated based on the detailed TEM characterization of irradiated microstructures, and a refined hardening superposition method was applied to quantify the mechanical properties of ion-irradiated materials.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Bin Wu, Haixia Ning, Hanzhen Zhu, Jianjun Chen, Kang Wang, Daiyu Zhang, Fu Wang, Qilong Liao
Summary: This study discusses the effects of ZrO2 and B2O3 on the phase composition and properties of SAP-based glass-ceramics. The results show that ZrO2 addition improves the formation of NZP phase while restricting the crystallization of AlPO4 phases. The correct ratios of ZrO2 and B2O3 allow only the formation of NZP phase within the SAP glass.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Hwasung Yeom, Greg Johnson, Benjamin Maier, Tyler Dabney, Kumar Sridharan
Summary: Cr-Nb bilayer coatings were developed using cold spray deposition to improve the limiting operational temperature of Cr-coated Zr-alloy system. The coatings exhibited outstanding oxidation resistance at high temperatures and formed continuous intermetallic compound layers at the interfaces.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Padhraic L. Mulligan, Andrew T. Nelson, Chad M. Parish, Patrick A. Champlin, Xiang Chen, Daniel Morrall, Jason M. Harp
Summary: Environmental barrier coatings are being developed to reduce oxidation and embrittlement in Zr-based materials. Chromium nitride is a candidate for this application, but understanding its impact on irradiation-induced creep and microstructure is critical.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Dexuan Yan, Xinlei Cao, Ke Shen
Summary: This study investigated the purification mechanism of polycrystalline graphite by comparing IG-11 graphite with IG-110 nuclear grade graphite. The analysis revealed that metallic impurities in IG-11 were primarily segregated within graphite porosities, while IG-110 demonstrated a significant reduction in impurities. This research contributes to the development of innovative graphite purification techniques for greater purity and stronger oxidation resistance.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Wei Xu, Wei Peng, Lei Shi, Qi Sun
Summary: This paper investigates the oxidation and shape evolution of matrix graphite in high temperature gas-cooled reactors during air-ingress accidents. A reaction kinetics model is established and computational fluid dynamics with a dynamic mesh method is used to simulate the oxidation process. The results show that the geometric shape of graphite changes significantly with increasing flow rate, and the graphite pebbles tend to form a structure with a narrow front and wide tail.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Allison Harward, Casey Elliott, Michael Shaltry, Krista Carlson, Tae-Sic Yoo, Guy Fredrickson, Michael Patterson, Michael F. Simpson
Summary: This paper investigates the hygroscopic properties of eutectic LiCl-KCl absorbed into zeolite-4A. The study finds that water absorption and corrosion worsen with increasing salt loading. It also suggests that the salt can be stored in a non-inert atmosphere for a certain period of time.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Takaaki Koyanagi, Xunxiang Hu, Christian M. Petrie, Gyanender Singh, Caen Ang, Christian P. Deck, Weon-Ju Kim, Daejong Kim, James Braun, Yutai Katoh
Summary: This study provides critical experimental data on the effects of irradiation on the hermeticity of SiC composite cladding, finding that irradiation can cause a decrease in hermeticity and cracking, and coating the outer surface can mitigate the cracking issue.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
S. Krat, A. Prishvitsyn, Yu. Gasparyan
Summary: This study proposes a probabilistic and diffusion-based model to describe the co-deposition of multiple hydrogen isotopes with slowly grown metal layers. The model calculates the relative concentrations of different hydrogen isotopes in the co-deposited metal layers. It is found that if hydrogen isotopes have different detrapping energies, only the isotope with the highest detrapping energy shows a monotonic decrease in concentration with deposition temperature. Furthermore, the study evaluates the uncertainty of tritium concentration in the co-deposited layer based on the uncertainty in detrapping energy of tritium and deuterium, predicting a >10% tritium concentration uncertainty for a 0.01 eV difference.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Tijo Vazhappilly, Arup Kumar Pathak
Summary: This study investigates the effect of Ce atom substitution in UO2 on its thermophysical properties using density functional theory. The results show that the Ce substitution levels and the oxidation state of Ce/U atoms strongly influence the band structure and specific heat capacity of the UO2 lattice. These findings provide important insights into the fuel properties of UO2 under reactor conditions.
JOURNAL OF NUCLEAR MATERIALS
(2024)