Article
Materials Science, Multidisciplinary
Panpan Wang, Qilong Cao, Jie Hou, Xiang-Shan Kong, L. Chen, Z. M. Xie
Summary: In this study, we used accurate density functional theory parameterization to conduct object kinetic Monte Carlo simulations and investigate the retention behavior of H isotopes in tungsten. By comparing our simulations with existing experiments, we demonstrated the accuracy of the OKMC model in describing H implantation and desorption behavior in tungsten. The model revealed primary trapping sites and provided a deeper understanding of experimental results, while also offering a quantitative theoretical assessment for H implantation and desorption in tungsten.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Physics, Multidisciplinary
Peng-Wei Hou, Yu-Hao Li, Zhong-Zhu Li, Li-Fang Wang, Xingyu Gao, Hong-Bo Zhou, Haifeng Song, Guang-Hong Lu
Summary: The presence of helium significantly influences the evolution of irradiation-induced defects in tungsten, facilitating the recombination of vacancies and self-interstitial atoms while suppressing the growth of large vacancy clusters. This study highlights the important role of low-concentration impurities in the evolution of irradiation-induced defects and contributes to the understanding of tungsten performance under irradiation.
Article
Chemistry, Physical
Stefano Curiotto, Pierre Muller, Fabien Cheynis, Frederic Leroy
Summary: The study shows that the diffusion coefficient of small clusters strongly depends on their size and does not follow a monotonic law, while the diffusion coefficient of small voids increases with the cluster size before decreasing. The velocity of clusters also depends on the force and cluster size, leading to significant modifications in cluster shapes based on force direction and amplitude.
APPLIED SURFACE SCIENCE
(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
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
Materials Science, Multidisciplinary
Yu-Ze Niu, Yu-Hao Li, Qing-Yuan Ren, Zhong-Zhu Li, Dmitry Terentyev, Hui-Zhi Ma, Hong -Bo Zhou, Guang-Hong Lu
Summary: Based on the object kinetic Monte Carlo (OKMC) calculations and theoretical models, we have investigated the influence of carbon (C) impurity on the aggregation, migration, annihilation of neutron irradiation defects, and mechanical properties of tungsten (W). The addition of C promotes the aggregation of vacancy-type defects but inhibits interstitial-type defects in W. The influence of C on defect annihilation ratio is temperature-dependent. The concentration of C significantly affects the defect evolution and mechanical properties of irradiated W.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Multidisciplinary Sciences
Daniel Balzer, Ivan Kassal
Summary: In organic photovoltaics, even slight delocalization can substantially enhance the charge-separation efficiency, suggesting that the increased overlap of electronic states plays a kinetic role rather than reducing the Coulomb attraction.
Article
Mechanics
Sergey F. Gimelshein, Ingrid J. Wysong
Summary: A new method based on the direct simulation Monte Carlo method is proposed to model core flow in a converging-diverging nozzle, with validation through comparison with experimental data. The study shows that nitric oxide (NO) density is highly sensitive to exchange reactions and NO recombination rates under specific conditions, while being less affected by nonequilibrium. Additionally, vibration-dissociation coupling has a significant influence on mole fractions of NO and O-2 under different shock tunnel conditions.
Article
Materials Science, Multidisciplinary
Jacob P. Tavenner, Mikhail I. Mendelev, John W. Lawson
Summary: We have implemented a kinetic Monte Carlo (kMC) algorithm in the widely used MD simulation software, LAMMPS, to overcome the limitations of traditional MD simulations in large-scale diffusion processes. The validation of the MD/kMC algorithm is done by reproducing results obtained from diffusion equations. Comparisons between a traditional Monte Carlo approach and the kMC algorithm are made for the case of L12 phase growth in Ni-Al alloys, demonstrating the unique advantages of the kMC approach for unlocking new capabilities in MD simulations.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
D. Da Fonseca, F. Onimus, F. Mompiou, M. -C. Marinica, E. de Sonis, E. Clouet, T. Jourdan
Summary: This study investigates the influence of elastic properties of point defects on dislocation climb under stress and irradiation. The elastic dipole tensors and diaelastic polarizabilities of vacancies and self-interstitial atoms in aluminum are evaluated using density functional theory calculations. These parameters are then incorporated into a Monte Carlo code and a diffusion model to estimate the stress dependence of dislocation climb. The results show that both parameters have an influence on point defect absorption under stress, with the dipole tensor effect only being 5 times larger than the polarizability effect. Additionally, considering polarizability is necessary for simulations under applied stress.
Article
Mathematics, Applied
Bert Mortier, Martine Baelmans, Giovanni Samaey
Summary: We propose a novel Monte Carlo strategy for simulating the BoltzmannBGK model in the presence of both low-collisional and high-collisional regimes. Our method uses hybridized particles that exhibit both kinetic and diffusive behavior depending on the local collisionality, ensuring accuracy in low-collisional regimes and removing exploding simulation costs in high-collisional regimes.
SIAM JOURNAL ON SCIENTIFIC COMPUTING
(2022)
Article
Materials Science, Multidisciplinary
Chao Jiang, Larry K. Aagesen, David Andersson, Christopher Matthews, Fergany Badry
Summary: This study investigates the transport of Nd in α-U using ab initio density functional theory and kinetic Monte Carlo methods. It finds that Nd transport via surface diffusion mechanism can be significantly faster than bulk diffusion. These findings can inform further research on modeling fuel-cladding chemical interaction.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Nuclear Science & Technology
Chuanguo Zhang, Qirong Zheng, Yonggang Li, Liuming Wei, Fan Cheng, Zhi Zeng
Summary: In this study, a model called PradG is proposed to generate reliable primary radiation damage quickly by sampling limited molecular dynamics databases. The size and radial distribution of cascade clusters in body-centered-cubic W are analyzed, and a piecewise power-law formula and Gaussian/ exponential decay types are found for size and radial distribution, respectively. Based on these findings, PradG is developed to generate primary defects of arbitrary cascade energies. The reliability and validation of PradG are verified by comparing with cascade annealing simulations and defect evolution in fission neutron irradiated W.
NUCLEAR MATERIALS AND ENERGY
(2023)
Article
Chemistry, Physical
Sangjun Lee, Heon Kang, Jonggyu Jeon, Donghyun Bae
Summary: The influence of cluster composition and the addition of vacancies on the decomposition behavior of clusters during artificial aging in Al-Si-Mg alloys were analyzed. It was found that the balanced composition clusters were the most difficult to decompose, and the addition of vacancies slowed down the cluster decomposition. Among the components, vacancies had the most significant effect. The clustering behavior during natural aging and the effect of pre-aging were also analyzed. It was observed that pre-aging reduced the number of clusters and made them more easily decomposable.
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
E. Toijer, L. Messina, C. Domain, J. Vidal, C. S. Becquart, P. Olsson
Summary: This study investigates radiation-induced segregation in face centered cubic Ni-X dilute binary alloys, examining the tendencies and effects of solutes during migration. The results show different segregation behaviors of solutes during radiation-induced migration, providing important insights into the kinetic properties of materials.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Huan Liu, Luca Messina, Antoine Claisse, Simon C. Middleburgh, Thomas Schuler, Par Olsson
Summary: Uranium silicide U3Si2 is considered as an advanced nuclear fuel for commercial light water reactors, and studies have shown that the diffusion rate of Neodymium in this concept fuel is faster than in conventional oxide fuels. Therefore, Neodymium can be considered as a burnup indicator in U3Si2.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Vidur Tuli, Antoine Claisse, Luca Messina, P. A. Burr
Summary: Through density functional theory calculations, it was found that in BCC-Cr and BCC-Nb, Nb and Zr diffuse faster than Cr, while Cr diffuses slower than Nb and Zr. The segregation of solutes towards vacancy sinks varies at different temperatures.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Liangzhao Huang, Maylise Nastar, Thomas Schuler, Luca Messina
Summary: This work investigates radiation-induced segregation (RIS) and establishes an analytic model of the PD and solute RIS profiles, demonstrating significant differences in diffusion and RIS behaviors of PDs and solute atoms across different kinetic domains. At high radiation flux, low temperature, and large sink strength, forced atomic relocations (FAR) may disrupt solute RIS profiles, reducing overall RIS by causing mixing of solute and host atoms.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Jan S. Wrobel, Marcin R. Zemla, Duc Nguyen-Manh, Par Olsson, Luca Messina, Christophe Domain, Tomasz Wejrzanowski, Sergei L. Dudarev
Summary: The study investigates point defects in body-centred cubic Fe, Cr, and concentrated random magnetic Fe-Cr alloys using density functional theory and theory of elasticity. It finds significant fluctuations in elastic dipole and relaxation volume tensors of vacancies and self-interstitial atom (SIA) defects, showing a correlation between elastic relaxation volumes and magnetic moments of defects. The properties of point defects in alloys are found to differ significantly depending on the Cr content, with magnetism playing a significant role in influencing the elastic fields of defects in Fe-Cr alloys.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Physics, Condensed Matter
M. J. Lloyd, E. Martinez, L. Messina, D. Nguyen-Manh
Summary: This study addresses radiation-induced precipitation of transmutation products by developing a new solute and vacancy concentration dependent Ising model for the W-Re-Os system. The model shows a strong tendency for Os to bind to voids with weaker binding from Re atoms, with calculations indicating that Re and Os solute atoms stabilize small clusters of vacancies, increasing their attractive binding energy.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Materials Science, Multidisciplinary
Duc Nguyen-Manh, Jan S. Wrobel, Michael Klimenkov, Matthew J. Lloyd, Luca Messina, Sergei L. Dudarev
Summary: This study investigates the effects of nuclear transmutations on material properties in multicomponent alloys, focusing on tungsten. It is found that voids in tungsten are decorated by Re and Os, but not by tantalum. Additionally, the presence of Re and Os in vacancy-rich tungsten leads to the formation of concentrated precipitates of these elements.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Liangzhao Huang, Kan Ma, Lisa T. Belkacemi, Marie Loyer-Prost, Estelle Meslin, Elin Toijer, Luca Messina, Christophe Domain, Julien Vidal, Maylise Nastar
Summary: A systematic atom probe tomography study was conducted on dilute Fe-Ni and Ni-Ti model alloys to investigate radiation-induced segregation (RIS). The study revealed fluctuations in solute local concentration and the influence of dislocation loop population size and density on these fluctuations. Additionally, the impact of post-treatment parameters on the extracted segregation profiles was highlighted.
Editorial Material
Materials Science, Multidisciplinary
Shijun Zhao, Yongfeng Zhang, Luca Messina, Christian Brandl
FRONTIERS IN MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Huan Liu, Diogo R. Costa, Denise A. Lopes, Antoine Claisse, Luca Messina, Par Olsson
Summary: The interactions and kinetics at the UN-X interfaces were studied, as well as the diffusion behaviors in UN and in the metal. The results showed that Ta and V may react with UN to form UTaN2 and V8N, while the interaction between W and Mo with the UN phase was limited. According to this study, Mo and W are highly promising candidate materials for the fabrication of stable UN-UO2 composite fuel.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
N. Castin, G. Bonny, M. J. Konstantinovic, A. Bakaev, F. Bergner, C. Courilleau, C. Domain, B. Gomez-Ferrer, J. M. Hyde, L. Messina, G. Monnet, M. Pascuet, B. Radiguet, M. Serrano, L. Malerba
Summary: Researchers have developed a physics-based model to predict the hardening and embrittlement of nuclear reactor pressure vessel steels, providing reliable assessments of embrittlement for a wide range of materials. The core of their model is a multiscale modelling tool that predicts solute clustering kinetics based on steel composition and irradiation conditions.
MATERIALS TODAY PHYSICS
(2022)
Article
Physics, Applied
Didier Bathellier, Luca Messina, Michel Freyss, Marjorie Bertolus, Thomas Schuler, Maylise Nastar, Par Olsson, Emeric Bourasseau
Summary: This study investigates the formation energies of point defects in uranium-plutonium mixed oxides (U,Pu)O-2 and finds that disorder has an impact on the properties of bound Schottky defects (BSD). The study proposes an interaction model to describe the effect of nominal and local composition on BSD formation energies.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Qigui Yang, Zhongwen Chang, Luca Messina, Nils Sandberg, Nicolas Castin, Amine Yousfi, Elin Toijer, Mattias Thuvander, Bruno Boizot, Vincent Metayer, Dominique Gorse-Pomonti, Paer Olsson
Summary: In this study, the clustering of copper in iron under irradiation was investigated using experiments, cluster dynamics, and atomistic kinetic Monte Carlo simulations. The results from experiments and simulations showed satisfactory agreement, confirming the validity of the models. The simulations also indicated that the potential hardening caused by copper clustering in spent-fuel repository conditions over a long period of time is negligible.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Chemistry, Physical
Maciej J. J. Karcz, Luca Messina, Eiji Kawasaki, Serenah Rajaonson, Didier Bathellier, Maylise Nastar, Thomas Schuler, Emeric Bourasseau
Summary: Chemical disorder significantly affects the atomic-scale properties, such as point defects, in highly complex compounds. Direct sampling is infeasible due to the vast number of possible atomic configurations, thus an alternate approach is proposed based on selecting samples according to the local atomic composition around the defect. This approach allows for a more efficient determination of physico-chemical properties in chemically-disordered compounds.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Physics, Fluids & Plasmas
Alberto Fraile, Osame Kinouchi, Prashant Dwivedi, Roberto Martinez, Theophanes E. Raptis, Daniel Fernandez
Summary: In this study, a deterministic algorithm for walking on a two-dimensional grid, known as prime walk, is defined. Despite the seemingly random nature of prime number sequences, the resulting structure created by the algorithm exhibits remarkable properties and regularities in its pattern, which are analyzed in detail.
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)
