Article
Materials Science, Multidisciplinary
Philipp Hein, Benjamin O. H. Grope, Julius Koettgen, Steffen Grieshammer, Manfred Martin
Summary: Ionic conductivities of solid-state materials depend on the microscopic energy landscape of ion diffusion, influenced by lattice defects such as vacancies and dopant ions. The complexity of defect interactions with migrating ions hinders the use of analytic models. Kinetic Monte Carlo simulations offer a way to bridge the gap between microscopic jump events and macroscopic conductivity, allowing for accelerated and accurate simulations.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Chemistry, Physical
Xin Xu, Connor Carr, Xinqi Chen, Benjamin D. Myers, Ruiyun Huang, Weizi Yuan, Sihyuk Choi, Dezhi Yi, Charudatta Phatak, Sossina M. Haile
Summary: This study reveals the variation in grain boundary properties of polycrystalline ionic materials and the correlation between grain boundary resistance and impurity concentration. The findings suggest that the grain boundary resistance may be caused by impurity-generated space charge effects and driven by the energetics of impurity segregation.
ADVANCED ENERGY MATERIALS
(2021)
Article
Chemistry, Physical
Pratik P. Dholabhai
Summary: Among various functions of mismatched complex oxide thin films and heterostructures, their potential as next-generation electrolytes in solid oxide fuel cells is highly promising. This study investigates the atomic and electronic structures of misfit dislocations in CeO2/MgO heterostructures and their influence on oxygen vacancy formation and passage at interfaces using first-principles density functional theory calculations. The findings offer new insights into the untapped potential of oxide heterostructures.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Physics, Multidisciplinary
Jacob M. Dean, Samuel W. Coles, William R. Saunders, Andrew R. McCluskey, Matthew J. Wolf, Alison B. Walker, Benjamin J. Morgan
Summary: Polycrystalline solids can exhibit unique material properties due to the redistribution of mobile defects at grain boundaries. Simulation studies show that non-dilute solid electrolytes have distinct overscreening and underscreening characteristics in their grain boundary space-charge regions, similar to concentrated liquid electrolytes, indicating a common underlying physics driving behavior in both systems. This suggests that theoretical approaches developed for non-dilute liquid electrolytes can be applied to solid electrolytes in future studies.
PHYSICAL REVIEW LETTERS
(2021)
Article
Biochemical Research Methods
Sanmitra Ghosh, Paul J. Birrell, Daniela De Angelis
Summary: In this paper, a computationally efficient method is proposed to quantify the uncertainty in transmission ability during an epidemic. This method does not make assumptions about the timing and magnitude of the impacts of external stimuli on transmission. The proposed approach is valuable for real-time monitoring of epidemics and has been demonstrated through examples of influenza, seasonality, and COVID-19 modeling.
PLOS COMPUTATIONAL BIOLOGY
(2023)
Article
Biochemical Research Methods
Danial Lashgari, Elena Merino Tejero, Michael Meyer-Hermann, Mathieu A. F. Claireaux, Marit J. van Gils, Huub C. J. Hoefsloot, Antoine H. C. van Kampen
Summary: Affinity maturation is an evolutionary process where antibodies' affinity to specific antigens increases through rounds of B-cell proliferation, somatic hypermutation, and positive selection in germinal centres. Our research suggests that the mechanism by which B cells capture antigens affects germinal centre dynamics and outputs, with clones having low dissociation rates outcompeting those with high association rates over time in a mechanism where bond rupture is possible during antigen extraction. Understanding germinal centre selection could help in developing optimized immune responses for vaccination.
PLOS COMPUTATIONAL BIOLOGY
(2022)
Article
Computer Science, Interdisciplinary Applications
Bert Mortier, Pieterjan Robbe, Martine Baelmans, Giovanni Samaey
Summary: We have developed a novel multilevel asymptotic-preserving Monte Carlo method, called Multilevel Kinetic-Diffusion Monte Carlo (ML-KDMC), for simulating the kinetic Boltzmann transport equation. By incorporating this method within a Multilevel Monte Carlo (MLMC) framework and utilizing a hierarchy of larger time step sizes, the simulation cost is further reduced. The ML-KDMC method outperforms the single-level KDMC method by several orders of magnitude, demonstrating its efficiency.
JOURNAL OF COMPUTATIONAL PHYSICS
(2022)
Article
Astronomy & Astrophysics
Michael S. Albergo, Denis Boyda, Kyle Cranmer, Daniel C. Hackett, Gurtej Kanwar, Sebastien Racaniere, Danilo J. Rezende, Fernando Romero-Lopez, Phiala E. Shanahan, Julian M. Urban
Summary: Recent results suggest that flow-based algorithms are efficient for sampling field distributions in lattice field theory applications. This study provides a numerical demonstration on the robustness of flow-based sampling in the Schwinger model at the critical fermion mass value. Conventional methods, on the other hand, fail to sample all parts of configuration space and lead to significantly underestimated uncertainties.
Article
Materials Science, Multidisciplinary
Leonie Koch, Sebastian Steiner, An-Phuc Hoang, Arne J. Klomp, Karsten Albe, Till Froemling
Summary: Solid solutions of sodium bismuth titanate (NBT) are the most performant lead-free dielectric ceramics for energy storage. The defect chemistry of NBT is complex, and acceptor doping can result in unexpected and extraordinarily high oxygen ionic conductivity. This study elucidates the interaction between acceptors and oxygen vacancies and rationalizes the observed differences in conductivity through experiments and calculations.
Article
Chemistry, Physical
Daniel Balzer, Ivan Kassal
Summary: We propose a three-dimensional kinetic Monte Carlo model to study exciton transport in disordered organic semiconductors, incorporating delocalization, disorder, and polaron formation. Our results show that delocalization greatly enhances the exciton diffusion coefficient, leading to improved device performance.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Radiology, Nuclear Medicine & Medical Imaging
Jaroslav Solc, Jan Jakubek, Lukas Marek, Cristina Oancea, Jiri Pivec, Jana Smoldasova, Jiri Tesar, Zdenek Vykydal
Summary: The track structure of the signal measured by the semiconductor pixel detector Timepix3 was modeled in the Monte Carlo MCNP (R) code. The study developed a detailed model at the pixel-level and used it to generate and store clusters of adjacent hit pixels observed in the measured data. The method helps differentiate radiation components in mixed fields based on the detector's response to different particle types, energies, and incidence angles that cannot be measured separately.
PHYSICA MEDICA-EUROPEAN JOURNAL OF MEDICAL PHYSICS
(2022)
Article
Biochemical Research Methods
Simon A. Martina Perez, Heba Sailem, Ruth E. A. Baker
Summary: Researchers identified three distinct types of gene knockdowns during wound healing, each displaying unique cell behaviors through a combination of mathematical modeling and experimental imaging. By applying detailed models to a large dataset of gene knockdowns, they revealed the importance of density-dependent interactions in the process of wound healing.
PLOS COMPUTATIONAL BIOLOGY
(2022)
Article
Materials Science, Multidisciplinary
Bharathi Bandi, Abhijit Chatterjee
Summary: The ionic conductivity of polycrystalline aliovalently-doped solid oxide electrolytes is lower than that of single-crystal material due to slow ionic movement at the grain boundary. Traditional models fail to consider the chemical interactions and atomic structure at the grain boundary. Molecular dynamics simulations reveal chemical oscillation in the space-charge region, resulting from competing chemical, electrostatic, and elastic interactions. The characteristics of the space charge layer differ in each grain boundary, and an alternative theory explaining these chemical oscillations is proposed.
Article
Materials Science, Multidisciplinary
T. Jourdan
Summary: This study presents a method to accurately and efficiently evaluate the strain field in object kinetic Monte Carlo simulations, allowing for a quantitative prediction of material properties. The method significantly speeds up simulations over experimental time scales compared to direct summation methods. The study investigates the growth rates of loops in a thin foil under irradiation, revealing their dependence on loop radius and highlighting the complex effects caused by the surrounding microstructure.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2022)
Article
Chemistry, Multidisciplinary
Adam R. Hill, Pablo Cubillas, James T. Gebbie-Rayet, Mollie Trueman, Nathan de Bruyn, Zulaikha al Harthi, Rachel J. S. Pooley, Martin P. Attfield, Vladislav A. Blatov, Davide M. Proserpio, Julian D. Gale, Duncan Akporiaye, Bjornar Arstad, Michael W. Anderson
Summary: CrystalGrower is a simulation tool that can model both crystal habits and nanoscale surface topography simultaneously, suitable for crystal growth simulation under variable supersaturation conditions. The tool is based on nanoscale coarse graining, faithfully reproducing the characteristics of crystals under low supersaturation or undersaturation conditions, and can simulate screw dislocations and internal point defects as well.
Article
Materials Science, Ceramics
Dries Van Laethem, Johan Deconinck, Diederik Depla, Annick Hubin
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2016)
Article
Computer Science, Interdisciplinary Applications
C. Turpin, D. Van Laethem, B. Morin, O. Rallieres, X. Roboam, O. Verdu, V. Chaudron
MATHEMATICS AND COMPUTERS IN SIMULATION
(2017)
Article
Electrochemistry
B. Morin, D. Van Laethem, C. Turpin, O. Rallieres, S. Astier, A. Jaafar, O. Verdu, M. Plantevin, V. Chaudron
Article
Materials Science, Ceramics
Dan Zhao, Yi Feng, Zhipeng Pi, Fan Zhang
Summary: Phase equilibria in the ZrO2-GdO1.5-TaO2.5 (ZGTO) system were experimentally investigated, and the differences between ZGTO and the existing ZrO2-YO1.5-TaO2.5 (ZYTO) were discussed. The study is useful for thermodynamic assessment of ZGTO and can guide the design of novel thermal barrier coatings materials.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2024)
Article
Materials Science, Ceramics
Yutaka Ohya, Wingki Mey Hendra, Chika Takai-Yamashita, Takayuki Ban
Summary: Diffusion couples of rutile and corundum single crystals were prepared and examined to study the solid solution and precipitation of corundum in rutile during cooling. Different precipitation forms of corundum were observed under different cooling conditions.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2024)
Article
Materials Science, Ceramics
Jiaming Zhan, Yunfa Guo, Hao Wang
Summary: This study systematically investigates the mechanical behaviors of calcium fluoride in humid environments. The effects of water on the deformation and plastic enhancement of CaF2 under indentation are explored through microindentation experiments, atomic simulations, and Raman spectroscopy measurement.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2024)
Article
Materials Science, Ceramics
Hangfeng Zhang, Henry Giddens, Theo Graves Saunders, Matteo Palma, Isaac Abrahams, Haixue Yan, Yang Hao
Summary: The relationship between low and high frequency tunabilities in tin substituted barium titanate ceramics was investigated. It was found that there are differences in tunabilities at different frequencies due to the different activities of larger ferroelectric domains and polar nanoclusters.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2024)
Article
Materials Science, Ceramics
Kaibiao Xi, Jiacheng Liu, Beibei Song, Huarong Cheng, Yihao Li, Xiaole Yu, Mupeng Zheng, Mankang Zhu, Yudong Hou
Summary: Composite modulation in the superparaelectric state of the BTBZ-CT system is proposed as an effective strategy to achieve both NTCC and excellent energy storage performance in dielectric ceramics. The addition of BZ and CT to BT ferroelectrics can move the SPE state to the normal use temperature zone, resulting in enhanced NTCC characteristics and energy storage performance. Furthermore, intentional precipitation of CT at grain boundaries can refine the grain size, increase the bandgap, and strengthen the local electric field distribution, thereby enhancing the breakdown electric field.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2024)
Article
Materials Science, Ceramics
Hamed Salimkhani, Lovro Fulanovic, Till Froemling
Summary: The demand for robust multilayer ceramic capacitors with high-temperature and high-power capabilities is increasing rapidly. However, cost-effective production is a challenge. This study investigates the use of Na0.5Bi0.5TiO3-based materials as promising lead-free options. By adding sintering aids, the sintering temperature of Na0.5Bi0.5TiO3-BaTiO3-CaZrO3-BiAlO3 solid solutions was successfully reduced to 975 degrees C, suitable for co-sintering with Cu electrodes without adverse effects on capacitor properties.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2024)
Article
Materials Science, Ceramics
Mingxing Li, Ran Mo, Zeshui Xu, Jie Zhou, Conglin Zhang, Xuefeng Cui, Fang Ye, Laifei Cheng, Ralf Riedel
Summary: Polymer infiltration and pyrolysis is an effective method for preparing ceramic matrix composites. The transformation of polymer to ceramic during the process affects the residual stress and interface behavior in the composites.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2024)
Article
Materials Science, Ceramics
Yan Kang, Lin Chen, Chang-Jiu Li, Guan-Jun Yang
Summary: A novel abradable seal coating with low hardness and high bonding strength was successfully designed and prepared. This coating has significantly higher abradability and erosion resistance compared to metal-based coatings, and can retain excellent abradability and have a long lifetime during service.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2024)
Article
Materials Science, Ceramics
Qingzhong Song, Xiangdong Zha, Ming Gao, Yingche Ma
Summary: This study analyzes the influence of calcia refractory purity on the properties of calcia crucibles. Higher purity calcia results in well-developed grains and improved hydration resistance, leading to better high-temperature strength and thermal shock resistance. In contrast, lower purity calcia crucibles exhibit inferior properties. Therefore, high-purity calcia is considered a potential refractory for manufacturing oxide crucibles.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2024)
Article
Materials Science, Ceramics
Sehreish Abrar, Faisal Nazeer, Zhuang Ma, Ling Liu, Abdul Malik, Mustafa Kamal, Abdullah G. Al-Sehemi
Summary: To raise the operating temperature of Si-based ceramic matrix composites (CMCs), researchers have applied thermal/environmental barrier coating (T/EBCs) materials, typically rare earth silicates. However, the high thermal conductivity and the mismatch of thermal expansion have been major challenges in developing new materials that can offer thermal insulation and environmental protection to CMCs. In this study, entropy engineering was used to create a multicomponent equi-atomic single-phase pyro silicate with extremely low thermal conductivity and enhanced water vapor corrosion resistance. The research findings show the potential of high entropy disilicates in achieving ultra-low thermal conductivity and low weight loss in corrosive environments.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2024)
Article
Materials Science, Ceramics
Zi-bo Niu, Daxin Li, Dechang Jia, Zhihua Yang, Kunpeng Lin, Paolo Colombo, Ralf Riedel, Yu Zhou
Summary: In this study, SiBCN ceramics with a special structure were prepared to improve the oxidation resistance. The effect of the structure on oxidation behavior and kinetics was investigated, revealing that the special structure can effectively inhibit heterogeneous oxidation and enhance the oxide layer composition.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2024)
Article
Materials Science, Ceramics
Melike Donmez, Metehan Erdogan, Cihangir Duran
Summary: The limited densification of CeO2 ceramics was improved by using an anorthite-based glass, resulting in high dielectric constant and quality factor with minimum dielectric loss. The CeO2-(anorthite-based) glass ceramic showed promising results in terms of low temperature densification and microwave properties.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2024)
Article
Materials Science, Ceramics
S. Rahmati, R. G. A. Veiga, J. Mostaghimi, T. Coyle, A. Dolatabadi
Summary: This study provides an atomic-scale description of the high-velocity impact of alpha-Al2O3 particles onto an alpha-Al2O3 substrate during Aerosol Deposition (AD). The results suggest that the crystal orientation plays a crucial role in both plasticity and damage of the nanoparticles. Impact velocity has a direct correlation with plasticity and fragmentation, but adhesion efficiency has only a marginal increase. The crucial element lies in the substrate's surface alterations caused by the fragments left on the substrate after impact.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2024)
Article
Materials Science, Ceramics
Bo-Wen Chen, Yan-Mei Kan, De-Wei Ni, Chun-Jing Liao, Hong-Da Wang, Yu-Sheng Ding, Shao-Ming Dong
Summary: This study characterized the long-term and repeated ablation properties of modified Cf/HfC-SiC composites with YB4-Al2O3-Si3N4 under an air plasma torch. The structural stability and viscosity of the oxide layer were found to affect the ablation resistance of the composites. By forming nano c-HfO2 grains and high-viscosity Al-Si-Y-O glassy phase, the structural stability of the oxide layer was improved, resulting in enhanced ablation resistance. However, the oxidation of Si3N4 led to the formation of NO, NO2, and excessive SiO2 glassy phase, which resulted in a porous structure and reduced the viscosity of the oxide layer. Therefore, the addition of Si3N4 decreased the ablation resistance of the composites.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2024)
Article
Materials Science, Ceramics
Yongxing Wei, Huawei Zhang, Siyuan Dong, Changqing Jin, Chenxing Bai, Junle Dai, Zengzhe Xi, Zhonghua Dai, Zengyun Jian, Li Jin
Summary: In this study, solid solutions of xBi(Ni1/2Hf1/2)O-3-(1 - x)PbTiO3 (xBNH-PT) were synthesized to investigate their phase boundary behaviors and physical properties. The presence of a tetragonal-pseudocubic phase boundary and a spontaneous ferroelectric-relaxor transition at specific compositions were confirmed. The introduction of a tetragonal-pseudocubic phase boundary improved the piezoelectric properties and suppressed the spontaneous ferroelectric-relaxor transition.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2024)