Article
Materials Science, Multidisciplinary
T. Jourdan
Summary: A model for the emission of point defects by point defect sinks is proposed for object kinetic Monte Carlo simulations. The local equilibrium of point defects in the vicinity of sinks is ensured by construction, even with the consideration of elastic interactions. The model is validated numerically and used to simulate the annealing of a vacancy Frank loop in a system containing surfaces. Results show good agreement with analytical formulas, although the quasi-static approximation may not be valid for small loops with rapid shrinkage.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2021)
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
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
Construction & Building Technology
Kumaran Coopamootoo, Enrico Masoero
Summary: This study uses kinetic simulations to investigate the relationship between dissolution rate and saturation index in minerals in solution. Two distinct regimes are observed, with stresses at crystallographic defects controlling the transition between them. A parameterization of the interaction potentials is proposed to obtain consistent interfacial energies with water. The findings contribute to the current discussion on controlling reactivity using materials and defects.
CEMENT AND CONCRETE RESEARCH
(2024)
Article
Materials Science, Multidisciplinary
Hao Sun, Laurent Karim Beland
Summary: This study calculates the recombination radii between different point defects and defect clusters using the kinetic Activation Relaxation Technique (k-ART) and molecular dynamics simulations. The results show that vacancy clusters have larger recombination radii compared to single vacancies, while free surfaces have smaller recombination radii. The recombination radii of interstitial clusters are larger than vacancy clusters and depend on the cluster configurations.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Physics, Multidisciplinary
Matthew W. Butcher, Makariy A. Tanatar, Andriy H. Nevidomskyy
Summary: In this study, large-scale Monte Carlo simulations were used to investigate the melting process of magnetic long-range order in a frustrated Ising spin model in two spatial dimensions. It was found that the melting of the magnetic long-range order proceeded through an intermediate stage where the classical spins remained anisotropically correlated. This correlated paramagnet existed in a temperature range TN < T < T*, and its width increased with growing magnetic frustrations. Additionally, the two-dimensional nature of the model allowed for the formation of an incommensurate liquidlike phase with algebraically decaying spin correlations.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Physical
Xiao Kong, Jianing Zhuang, Liyan Zhu, Feng Ding
Summary: This study presents a low computational cost large-scale kinetic Monte Carlo (KMC) algorithm to simulate the evolution of graphene islands during growth and etching processes, providing new insights and data for understanding the growth and etching of graphene.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Thermodynamics
K. Torres-Monclard, O. Gicquel, R. Vicquelin
Summary: The present work proposes a methodology aiming to extend the RQMC approach to scattering media based on the prior estimation of the low-discrepancy sequence dimension, leading to a significant reduction in error.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2021)
Article
Chemistry, Analytical
Laura Pires da Mata Costa, Amanda L. T. Brandao, Jose Carlos Pinto
Summary: Polystyrene chemical recycling via pyrolysis is an appropriate method for post-consumption material disposal. However, there is a lack of modeling studies on the degradation mechanism. This study developed a detailed mechanistic model to understand the kinetics of polystyrene degradation and validated the model through experimental data.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2022)
Article
Computer Science, Interdisciplinary Applications
M. Hossein Gorji, Manuel Torrilhon
Summary: The diffusion limit of kinetic systems has garnered significant attention, particularly from the perspective of rarefied gas simulations. Fokker-Planck based kinetic models offer novel approximations of the Boltzmann equation, suitable for small/vanishing Knudsen numbers.
JOURNAL OF COMPUTATIONAL PHYSICS
(2021)
Article
Nuclear Science & Technology
Jin-Long Wang, Jiade J. Lu, Da -Jun Ding, Wen-Hua Jiang, Ya-Dong Li, Rui Qiu, Hui Zhang, Xiao-Zhong Wang, Huo-Sheng Ruan, Yan-Bing Teng, Xiao-Guang Wu, Yun Zheng, Zi-Hao Zhao, Kai-Zhong Liao, Huan-Cheng Mai, Xiao-Dong Wang, Ke Peng, Wei Wang, Zhan Tang, Zhao-Yan Yu, Zhen Wu, Hong -Hu Song, Shuo-Yang Wei, Sen-Lin Mao, Jun Xu, Jing Tao, Min-Qiang Zhang, Xi-Qiang Xue, Ming Wang
Summary: Medical facilities in urban areas require special concrete aggregates and evaluation methods to optimize the design of concrete walls. The carbon treatment rooms need high radiation shielding, and the study investigates the relationship between density and iron content in heavy concrete. The effect of nonuniformity on radiation shielding properties is also examined using Monte Carlo simulations.
NUCLEAR ENGINEERING AND TECHNOLOGY
(2023)
Article
Chemistry, Physical
Weiqi Wang, Xiangyue Liu, Jesus Perez-Rios
Summary: An approach based on ab initio statistical mechanics is demonstrated for autoconstructing complex reaction networks, with oxygen activation on Ag-4 as a model reaction. It has been shown that this method is suitable for automatized construction of reaction networks and can be used for studying structural effects and reaction rates, especially for non-well-studied reactions.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Mehdi Ansari-Rad
Summary: The study uses kinetic Monte Carlo simulations to investigate the transport and annihilation of triplet excitons in organic phosphorescent host-guest systems. The results show that triplet transport in this system is dispersive during their lifetime under typical parameters, and a modified rate coefficient is proposed to explain the annihilation process. Valuable insights into the statistics of annihilation and efficiency roll-off are obtained through a probability density function analysis of triplet decay.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Ryan J. Menssen, Gregory J. Kimmel, Andrei Tokmakoff
Summary: A kinetic Markov state Monte Carlo model was proposed to complement T-jump infrared spectroscopy experiments on short DNA oligonucleotides, providing detailed insights beyond experimental methods. The model, an extension of a thermodynamic lattice model, utilized the nucleation-zipper mechanism to generate association and dissociation trajectories. Dominant association pathways highlighted enthalpically favorable motifs near G:C base pairs and entropically favorable motifs in the center of the sequence.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Alexandre S. Avaro, Juan G. Santiago
Summary: This article presents a quantification of the uncertainty in the experimental determination of kinetic rate parameters for enzymatic reactions. The authors examine several sources of uncertainty and bias and compute typical uncertainties of kcat, KM, and catalytic efficiency. The extraction of these parameters for CRISPR-Cas systems is analyzed as a salient example. Reports of enzymatic kinetic rates for CRISPR diagnostics have been highly unreliable and inconsistent.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Nanoscience & Nanotechnology
Jie Zhang, Xiaoyang Chen, MingJian Ding, Jiaqiang Chen, Ping Yu
Summary: This study enhances the compositional inhomogeneity of relaxor ferroelectric thin films to improve their dielectric temperature stability. The prepared films exhibit a relatively high dielectric constant and a very low variation ratio of dielectric constant over a wide temperature range.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Xiaoyu Chen, Ranran Zhang, Hao Zou, Ling Li, Qiancheng Zhu, Wenming Zhang
Summary: Polyaniline-manganese dioxide composites exhibit high conductivity, long discharge platform, and stable circulation, and the specific capacity is increased by providing additional H+ ions to participate in the reaction.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Xutao Huang, Yinping Chen, Jianjun Wang, Gang Lu, Wenxin Wang, Zan Yao, Sixin Zhao, Yujie Liu, Qian Li
Summary: This study aims to establish a novel approach to better understand and predict the behavior of materials with multi-scale lamellar microstructures. High-resolution reconstruction and collaborative characterization methods are used to accurately represent the microstructure. The mechanical properties of pearlite are investigated using crystal plasticity simulation and in-situ scanning electron microscopy tensile testing. The results validate the reliability of the novel strategy.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Cheng Chen, Fanchao Meng, Jun Song
Summary: This study systematically investigated the unfaulting mechanism of single-layer interstitial dislocation loops in irradiated L12-Ni3Al. The unfaulting routes of the loops were uncovered and the symmetry breaking during the unfaulting processes was further elucidated. A continuum model was formulated to analyze the energetics of the loops and predict the unfaulting threshold.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Darshan Bamney, Laurent Capolungo
Summary: This work investigates the formation of adjoining twin pairs (ATPs) at grain boundaries (GBs) in hexagonal close-packed (hcp) metals, focusing on the co-nucleation (CN) of pairs of deformation twins. A continuum defect mechanics model is proposed to study the energetic feasibility of CN of ATPs resulting from GB dislocation dissociation. The model reveals that CN is preferred over the nucleation of a single twin variant for low misorientation angle GBs. Further analysis considering GB character and twin system alignment suggests that CN events could be responsible for ATP formation even at low m' values.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Bing Han, Zhengqian Fu, Guoxiang Zhao, Xuefeng Chen, Genshui Wang, Fangfang Xu
Summary: This study investigates the behavior of electric-field induced antiferroelectric to ferroelectric (AFE-FE) phase transition and reveals the evolution of atomic displacement ordering as the cause for the transition behavior changing from sharp to diffuse. The novel semi-ordered configuration results from the competing interaction between long-range displacement modulation and compositional inhomogeneity, which leads to a diffuse AFE-FE transition while maintaining the switching field.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Akib Jabed, Golden Kumar
Summary: This study demonstrates that cryogenic rejuvenation promotes homogeneous-like flow and increases ductility in metallic glass samples. Conversely, annealing has the opposite effect, resulting in a smoother fracture surface.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Xin Ji, Yan Chong, Satoshi Emura, Koichi Tsuchiya
Summary: A heterogeneous microstructure in Ti-15Mo-3Al alloy with heterogeneous distributions of Mo element and omega(iso) precipitates has achieved a four-fold increase in tensile ductility without a loss of tensile strength, by blocking the propagation of dislocation channels and preventing the formation of micro-cracks.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Amit Samanta, Prasanna Balaprakash, Sylvie Aubry, Brian K. Lin
Summary: This study proposes a combined large-scale first principles approach with machine learning and materials informatics to quickly explore the chemistry-composition space of advanced high strength steels (AHSS). The distribution of aluminum and manganese atoms in iron is systematically explored using first principles calculations to investigate low stacking fault energy configurations. The use of an automated machine learning tool, DeepHyper, speeds up the computational process. The study provides insights into the distribution of aluminum and manganese atoms in systems containing stacking faults and their effects on the equilibrium distribution.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Guowei Zhou, Yuanzhe Hu, Zizheng Cao, Myoung Gyu Lee, Dayong Li
Summary: In this work, a physics-constrained neural network is used to predict grain-level responses in FCC material by incorporating crystal plasticity theory. The key feature, shear strain rate of slip system, is identified based on crystal plasticity and incorporated into the loss function as physical constitutive equations. The introduction of physics constraints accelerates the convergence of the neural network model and improves prediction accuracy, especially for small-scale datasets. Transfer learning is performed to capture complex in-plane deformation of crystals with any initial orientations, including cyclic loading and arbitrary non-monotonic loading.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Pengfei Yang, Qichang Li, Zhongying Wang, Yuxiao Gao, Wei Jin, Weiping Xiao, Lei Wang, Fusheng Liu, Zexing Wu
Summary: In this study, the HER performance of Ru-based catalysts is significantly improved through the dual-doping strategy. The obtained catalyst exhibits excellent performance in alkaline freshwater and alkaline seawater, and can be stably operated in a self-assembled overall water splitting electrolyzer.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Ilias Bikmukhametov, Garritt J. Tucker, Gregory B. Thompson
Summary: Depositing a Ni-1at. % P film can facilitate the formation of multiple quintuple twin junctions, resulting in a five-fold twin structure and a pentagonal pyramid surface topology. The ability to control material structures offers opportunities for creating novel surface topologies, which can be used as arrays of field emitters or textured surfaces.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Zening Yang, Weiwei Sun, Zhengyu Sun, Mutian Zhang, Jin Yu, Yubin Wen
Summary: Multicomponent oxides (MCOs) have wide applications and accurately predicting their thermal expansion remains challenging. This study introduces an innovative attention-based deep learning model, which achieves improved performance by using two self-attention modules and demonstrates adaptability and interpretability.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Ze Liu, Cai Chen, Yuanxun Zhou, Lanting Zhang, Hong Wang
Summary: This study attempts to address the gap in cooling rates between thin film deposition and bulk metallic glass (BMG) casting by correlating the glass-forming range (GFR) determined from combinatorial materials chips (CMCs) with the glass-forming ability (GFA) of BMG. The results show that the full-width at half maximum (FWHM) of the first sharp diffraction peak (FSDP) is a good indicator of BMG GFA, and strong positive correlations between FWHM and the critical casting diameter (Dmax) are observed in various BMG systems. Furthermore, the Pearson correlation coefficients suggest possible similarities in the GFA natures of certain BMG pairs.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Mike Schneider, Jean-Philippe Couzinie, Amin Shalabi, Farhad Ibrahimkhel, Alberto Ferrari, Fritz Koermann, Guillaume Laplanche
Summary: This work aims to predict the microstructure of recrystallized medium and high-entropy alloys, particularly the density and thickness of annealing twins. Through experiments and simulations, a database is provided for twin boundary engineering in alloy development. The results also support existing theories and empirical relationships.
SCRIPTA MATERIALIA
(2024)