Article
Materials Science, Ceramics
L. Moreno-Sanabria, R. Barea, M. I. Osendi, M. Belmonte, P. Miranzo
Summary: In this study, finite element methods (FEM) were used to simulate the transient plane source test in 3D logpile lattices to evaluate the effect of interfacial thermal contact resistances on thermal conductivity (kappa) measurement. The influence of different geometrical parameters and the kappa of the strut material on the anisotropic thermal conductivity of 3D lattices were also investigated. The models were validated using experimental data and reported data for similar scaffolds, showing their significance for applications in energy production and storage, catalysis, and heat transfer-related fields.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2023)
Article
Chemistry, Physical
Makoto Iizuka, Ryohei Goto, Petros Siegkas, Benjamin Simpson, Neil Mansfield
Summary: Polyurethane foams have unique mechanical properties depending on the parent material and microstructure. X-ray tomography and finite element analysis can be used to study the relationship between macroscopic mechanical properties and microscopic foam structure. X-ray scanning and CAD modeling are effective in simulating the compression behavior of polyurethane foam.
Article
Engineering, Civil
Vuong Nguyen-Van, H. Nguyen-Xuan, Biranchi Panda, Phuong Tran
Summary: This study implements a numerical model to simulate the failure mechanisms in 3D concrete printing, and validates the model's accuracy. Sensitivity and parametric analyses reveal the influence of printing process parameters on buildability.
Article
Chemistry, Physical
A. Valverde-Gonzalez, E. Martinez-Paneda, A. Quintanas-Corominas, J. Reinoso, M. Paggi
Summary: This article presents a combined phase field and cohesive zone formulation for hydrogen embrittlement in metals, which resolves the polycrystalline microstructure. The model takes into account the hydrogen-microstructure interactions and explicitly captures the interplay between bulk fracture and intergranular fracture. Simulations in relevant case studies show the potential of the theoretical and computational formulation in capturing inter- and trans-granular cracking.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Mechanics
S. L. J. Millen, M. Dahale, T. Fisher, A. Samy, K. Thompson, K. Ramaswamy, C. Ralph, E. Archer, A. McIlhagger, Z. Ullah, B. G. Falzon
Summary: A novel finite element modelling approach is proposed to simulate the LVI and CAI response of 3D woven carbon/epoxy composites. The binder reinforcement is modelled with an elliptical cross-section accounting for compaction, which leads to accurate predictions of damage area and CAI strength. Experimental results show good agreement with the predictions.
COMPOSITE STRUCTURES
(2023)
Article
Construction & Building Technology
Sadjad Naderi, Mingzhong Zhang
Summary: This study used a novel computational framework to simulate the fracture process of concrete under static and dynamic tensile loading, revealing the significant role of irregularly shaped coarse aggregates in micro-crack nucleation and ultimate fracture pattern, while showing an insignificant effect on the tensile strength of concrete.
CEMENT & CONCRETE COMPOSITES
(2021)
Article
Engineering, Multidisciplinary
Jun Yin, Manqi Li, Guangli Dai, Hongzhao Zhou, Liang Ma, Yixiong Zheng
Summary: A 3D multi-material printing system for medical phantom manufacturing was developed in this study, investigating the effects of manufacturing conditions and material properties on needle-phantom interaction. Effective methods for regulating mechanical needle-phantom interaction and a potential approach for manufacturing multi-material medical phantoms were identified through experiments and finite element simulations.
JOURNAL OF BIONIC ENGINEERING
(2021)
Article
Engineering, Manufacturing
Joshua Priest, Hassan Ghadbeigi, Sabino Avar-Soberanis, Stefanos Gerardis
Summary: A comprehensive benchmarking study was conducted to evaluate the influence of mesh formulation and chip separation methods on the finite element modeling of large diameter drilling operations. The study found that the updated-Lagrangian with dynamic re-meshing method provided the most accurate predictions, while the Coupled Eulerian-Lagrangian method under-predicted drilling thrust force and torque. The method with element deletion was not recommended due to numerical instabilities and computational costs.
CIRP JOURNAL OF MANUFACTURING SCIENCE AND TECHNOLOGY
(2021)
Article
Construction & Building Technology
Sadjad Naderi, Wenlin Tu, Mingzhong Zhang
Summary: A meso-scale modelling framework was used to investigate the fracture process in concrete under compression, showing that aggregate shape has minimal effect on compressive strength while aggregate irregularity significantly influences crack initiation and growth in concrete.
CEMENT AND CONCRETE RESEARCH
(2021)
Article
Materials Science, Textiles
Jan Lukas Storck, Dennis Gerber, Liska Steenbock, Yordan Kyosev
Summary: Crocheted textiles have received limited scientific study and are not mass-produced in an automated industrial scale. This research proposes a novel approach utilizing computer-aided modeling and simulation to investigate the technical applications of crocheted textiles. The approach involves a topology-based and parameterized key point representation for modeling crocheted textiles, which allows for the generation of spline-interpolated models free of interpenetrations based on stitch size, yarn diameter, and pattern. These models are suitable for finite element method (FEM) applications, enabling the study of the mechanical properties of crocheted textiles. The simplicity and flexibility of the modeling approach make it a useful tool for designing planar crocheted textiles, estimating required yarn length, and conducting simple and fast FEM simulations.
JOURNAL OF INDUSTRIAL TEXTILES
(2022)
Article
Engineering, Manufacturing
S. Z. H. Shah, P. S. M. Megat-Yusoff, S. Karuppanan, R. S. Choudhry, Z. Sajid
Summary: This study introduces a multiscale progressive damage modelling methodology for 3D woven composites, which accurately simulates the damage response. The model combines global analysis with local damage response and has been validated through experiments on different composite materials to demonstrate its accuracy and efficiency.
COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING
(2021)
Article
Engineering, Manufacturing
Ifeanyichukwu Echeta, Ben Dutton, Richard K. Leach, Samanta Piano
Summary: This paper introduces a modeling framework for implementing a range of form and surface defects into finite element meshes of strut-based lattices, using a signed distance function as the foundation and converting surface meshes into tetrahedral meshes via open-source software. A parametric study is conducted to assess the sensitivity of the compressive Young's modulus of BCCZ and octet-truss lattices to upskin and downskin surface defects, showing higher sensitivity in the octet-truss and both designs being more sensitive to downskin defects.
ADDITIVE MANUFACTURING
(2021)
Article
Polymer Science
Marouane Kabbej, Valerie Guillard, Helene Angellier-Coussy, Caroline Wolf, Nathalie Gontard, Sebastien Gaucel
Summary: A three-dimensional model structure has been developed to predict water vapor permeability in composite materials made of PHBV matrix with WSF particles, allowing consideration of interphase layer around permeable inclusions. The numerical exploration using the three-phase model suggests that an interphase with specific transfer properties could explain the large increase in permeability at high volume fractions, which was not well represented by the two-phase model.
Article
Engineering, Civil
Daniela Vo, Stephane Multon, Pierre Morenon, Alain Sellier, Etienne Grimal, Benoit Masson, Philippe Kolmayer
Summary: The paper proposes a method using large finite elements to consider reinforcement and concrete as a homogenized material, which effectively reduces the number of finite elements and returns to a computation compatible with engineering. The model presented in this paper has the ability to handle the interaction between rebars and concrete affected by the Alkali-Silica Reaction, and can predict the anisotropic swelling induced by the combination of homogenized rebars and external loadings. Experimental results show the model's capability to assess residual strength capacity of reinforced concrete beams after long-term aging in a natural environment, and a parametric study confirms the model's predictive capability using a coarse mesh.
ENGINEERING STRUCTURES
(2021)
Article
Engineering, Geological
Hardy Yide Kek, Yutao Pan, Yannick Choy Hing Ng, Fook Hou Lee
Summary: This study presents a framework for modeling random permeability variation in cement-admixed soil and demonstrates the significant influence of spatial variability on the overall consolidation rate, especially when soil strength variability is high. Results suggest that the prescribed scales of fluctuation play a key role in the overall consolidation rates, with horizontal layering potentially causing stagnation in pore pressure dissipation.
Article
Thermodynamics
Martin Draksler, Bostjan Koncar, Leon Cizelj, Bojan Niceno
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2017)
Editorial Material
Nuclear Science & Technology
Oriol Costa Garrido, Samir El Shawish, Leon Cizelj
NUCLEAR ENGINEERING AND DESIGN
(2017)
Article
Thermodynamics
Martin Draksler, Bostjan Koncar, Leon Cizelj
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2019)
Article
Thermodynamics
Jure Oder, Afaque Shams, Leon Cizelj, Iztok Tiselj
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2019)
Article
Materials Science, Multidisciplinary
S. El Shawish, P. -G. Vincent, H. Moulinec, L. Cizelj, L. Gelebart
JOURNAL OF NUCLEAR MATERIALS
(2020)
Article
Nuclear Science & Technology
Ivo Kljenak, Leon Cizelj, Iztok Tiselj, Borut Mavko
NUCLEAR ENGINEERING AND DESIGN
(2020)
Article
Energy & Fuels
Bostjan Zajec, Leon Cizelj, Bostjan Koncar
Summary: This study experimentally investigates the subcooled flow boiling phenomenon and explores the effect of heat flux on the flow patterns. The results are based on high-speed camera recordings and image analysis.
Editorial Material
Nuclear Science & Technology
Guoqiang Wang, Shripad Revankar, Leon Cizelj, Robert Stakenborghs, Jovica Riznic
JOURNAL OF NUCLEAR ENGINEERING AND RADIATION SCIENCE
(2020)
Review
Nuclear Science & Technology
Walter Ambrosini, Rosa Lo Frano, Leon Cizelj, Pedro Dieguez-Porras, Egidijus Urbonavicius, Iskren Cvetkov, Daniela Diaconu, Jan Leen Kloosterman, Rudy J. M. Konings
EPJ NUCLEAR SCIENCES & TECHNOLOGIES
(2020)
Review
Nuclear Science & Technology
Concetta Fazio, Karl-Fredrik Nilsson, Dario Manara, Arjan Plompen, Andrea Bucalossi, Stephane Bourg, Rik-Wouter Bosch, Jean-Claude Bouchter, Walter Ambrosini, Rosa Lo Frano, Leon Cizelj, Pedro Dieguez
EPJ NUCLEAR SCIENCES & TECHNOLOGIES
(2020)
Editorial Material
Nuclear Science & Technology
Leon Cizelj
JOURNAL OF NUCLEAR ENGINEERING AND RADIATION SCIENCE
(2019)
Proceedings Paper
Engineering, Mechanical
Leon Cizelj, Csilla Pesznyak, Behrooz Bazargan-Sabet, Abdesselam Abdelouas, Filip Tuomisto, Michele Coeck, Pedro Dieguez Porras
PROCEEDINGS OF THE 26TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING, 2018, VOL 8
(2018)
Proceedings Paper
Engineering, Mechanical
Leon Cizelj, Joerg Starflinger, Veronique Decobert, Behrooz Bazargan-Sabet, Filip Tuomisto, Michele Coeck, Pascal Anzieu, John Roberts, Tzanny Kokalova Wheldon, Pedro Dieguez Porras
PROCEEDINGS OF THE 26TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING, 2018, VOL 8
(2018)
Editorial Material
Nuclear Science & Technology
Asif Arastu, Yassin Hasan, Leon Cizelj, Jovica R. Riznic, Guoqiang Wang
JOURNAL OF NUCLEAR ENGINEERING AND RADIATION SCIENCE
(2018)
Article
Nuclear Science & Technology
Oriol Costa Garrido, Samir El Shawish, Leon Cizelj
JOURNAL OF NUCLEAR ENGINEERING AND RADIATION SCIENCE
(2017)
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)