Article
Chemistry, Physical
Paramita Patra, Sejal Shah, S. K. Kedia, I. Sulania, M. J. Singh
Summary: In this study, the impact of swift heavy ion (SHI) irradiation on the structural and morphological properties of polycrystalline and α-Al2O3 was investigated. The XRD results showed a decrease in peak intensities, indicating increased disorder or defect formation in α-Al2O3 due to SHI irradiation. PL results also supported the XRD findings. FESEM and AFM techniques were used to study the morphological changes induced by SHI irradiation, revealing an increase in surface roughness with increasing SHI fluences.
RADIATION PHYSICS AND CHEMISTRY
(2023)
Article
Polymer Science
Maximiliano S. da Rocha, Joao Pedro M. May, Raquel S. Thomaz, Ricardo M. Papaleo, Marcel Toulemonde
Summary: This study investigates the damage caused by high-energy ions in polymers using the inelastic thermal spike model (i-TS). The model accurately describes the size of the damaged region around the ion path in different polymers. Experimental data from various damage measurements is used to validate the model's applicability in polymers. The study also reveals variations in damage radii due to non-uniform damage across the ion track.
MACROMOLECULAR CHEMISTRY AND PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
E. Aradi, J. Lewis-Fell, G. Greaves, S. E. Donnelly, J. A. Hinks
Summary: By using in-situ transmission electron microscopy and ion irradiation, microstructural changes in silicon carbide nanowhiskers were investigated. It was found that the nanowhiskers exhibited higher radiation tolerance compared to thin foils, but elemental segregation and precipitation may limit its application in advanced nuclear reactors.
Article
Materials Science, Multidisciplinary
Xinqing Han, Qing Huang, Miguel L. Crespillo, Eva Zarkadoula, Yong Liu, Xuelin Wang, Peng Liu
Summary: The formation mechanism of damage morphologies in LiNbO3 crystals under ion irradiation with different ion velocities and electronic energy losses is studied. Experimental characterizations and numerical calculations were used to analyze the correlation between spectra and energy loss profiles of irradiated regions. The results provide insight into the damage behavior of crystal materials in extreme radiation environments and are helpful for selecting appropriate irradiation parameters.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Physical
Parasmani Rajput, Manvendra Kumar, Udai B. Singh, S. Potdar, Anil Gome, V. R. Reddy, D. Bhattacharyya, S. N. Jha, Saif A. Khan, Fouran Singh
Summary: The study investigates interface mixing in [Fe/Cr/Al](x10) multilayers under 120 MeV Ag(9+) swift heavy ions irradiation, showing that thinner multilayers exhibit higher interface mixing compared to thicker ones.
SURFACES AND INTERFACES
(2021)
Article
Materials Science, Multidisciplinary
Y. Pipon, G. Victor, N. Moncoffre, G. Gutierrez, S. Miro, T. Douillard, O. Rapaud, N. Pradeilles, P. Sainsot, N. Toulhoat, M. Toulemonde
Summary: The behavior of boron carbide (B4C) under irradiation, particularly in relation to high electronic stopping powers (Se), has been extensively studied to predict its longevity in future nuclear fission reactors. Experimental results showed that under high Se values, significant surface damage and bulk amorphization occur in B4C, indicating the importance of understanding these effects for predicting material performance under irradiation.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
N. Sreelakshmi, S. Amirthapandian, G. R. Umapathy, C. David, S. K. Srivastava, S. Ojha, B. K. Panigrahi
Summary: The study found that damage caused by low energy ions can be effectively recovered by high energy Si+ ion irradiation, mainly due to ionization induced annealing of defects.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2021)
Article
Chemistry, Physical
Ronghua Li, Zhankui Li, Xiuhua Wang, Ziwei Lu, Cuihong Chen, Fengqiong Liu, Kai Yang, Qun Liu, Haixia Li
Summary: This paper investigates the performance of 4H-SiC detectors based on a Schottky barrier diode under high temperature and heavy ion irradiation. The results show that the detectors exhibit good I-V characteristics in a temperature range of 30-200°C. Irradiation at a fluence of 1 x 10^15 ions/cm^2 causes some damage to the detectors, while a significant deterioration is observed at a fluence of 1 x 10^16 ions/cm^2. Additionally, the leakage current of the irradiated detectors remains stable during long-term standing.
RADIATION PHYSICS AND CHEMISTRY
(2023)
Article
Materials Science, Ceramics
Jean-Marc Costantini, Joel Ribis
Summary: This study investigates the damage induced in 3C-SiC epilayers on a silicon wafer by 2.3-MeV Si ion irradiation for different fluences, and deduces the threshold energy densities and irradiation doses for dislocation loop formation and amorphous phase transformation. The role of electronic excitations on the damage recovery at high fluence is also addressed for both SiC and Si.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Physics, Applied
P. Mota-Santiago, A. Nadzri, F. Kremer, T. Bierschenk, C. E. Canto, M. D. Rodriguez, C. Notthoff, S. Mudie, P. Kluth
Summary: This study systematically investigates the fine structure of damaged regions produced by swift heavy ions and quantifies the density variation profiles with respect to composition. It is found that the ion tracks exhibit a core-shell cylindrical geometry and the radius of the ion tracks is dependent on the composition. The IR spectroscopy analysis reveals that the energy deposited by the ion irradiation preferentially damages Si-N bonds and leads to the formation of new Si-H bonds, resulting in a complex ion-induced structural modification of the a-SiOxNy network.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Materials Science, Ceramics
M. T. P. Rigby-Bell, A. J. Leide, V. Kuksenko, C. J. Smith, G. Zilahi, L. Gale, T. Razzell, J. Wade-Zhu, D. J. Bowden
Summary: This study investigates the stability and microstructural evolution of SiCf/SiC composites through high-energy ion irradiation and annealing experiments. The results show that the material undergoes crystallographic evolution and exhibits phenomena such as stress and lattice swelling during irradiation. However, the fibers themselves remain stable without radiation-induced defects. During annealing, bubbles in the material grow and agglomerate, but no delamination or microcracking is observed.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2023)
Article
Nuclear Science & Technology
R. A. Rymzhanov, A. Akzhunussov, A. E. Volkov, A. D. Ibrayeva, V. A. Skuratov
Summary: The effect of ion irradiation on thermal transport in alumina was studied using molecular dynamics simulation. It was found that increasing ion flux leads to a decrease in thermal conductivity of alumina. The experimental and simulated results are in reasonable agreement, and it was observed that the highly damaged core of ion tracks has a significant impact on heat transport.
NUCLEAR MATERIALS AND ENERGY
(2022)
Article
Physics, Multidisciplinary
Wafa Boukhemkhem, Mahmoud Izerrouken, Matteo Ghidelli, Thomas Pardoen, Ali Sari, Abdel Yazid Khereddine, Ali Meftah
Summary: Metallic glass films are potential coatings in the nuclear field, but their response to irradiation needs further research. Zr70Ni30 metallic glass films were irradiated by 0.71MeV/u(129)Xe(23+) ions, and changes in structure, morphology, and mechanical properties were studied. The irradiation increased surface smoothening and corrosion resistance. AFM data showed that the surface morphology evolution was due to a transition between viscous flow and evaporation-condensation mechanism. The amorphous structure remained unaffected after irradiation. Nanoindentation revealed softening initially, followed by a slight increase in hardness and Young's modulus. At a critical dose of 0.008 dpa, the hardness increased. The inelastic thermal spike model predicted a track with a radius of 7 nm.
Article
Chemistry, Physical
M. Karlusic, M. Micetic, M. Kresic, M. Jaksic, B. Santic, I. Bogdanovic-Radovic, S. Bernstorff, H. Lebius, B. Ban-d'Etat, K. Zuzek Rozman, J. H. O'Connell, U. Hagemann, M. Schleberger
Summary: The study demonstrates that by tuning ion energy and fluence, different surface nanopattern morphologies like individual chains of nanohillocks, nanostripes, or nanoscaled ripples can be selected. Chemical etching can be used to create a negative replica of the nanopattern, while thermal annealing in vacuum can remove the surface track, offering new ways for achieving control over nanoscale surface modifications using swift heavy ion beams.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Aaron M. M. Day, Jonathan R. R. Dietz, Madison Sutula, Matthew Yeh, Evelyn L. L. Hu
Summary: In this study, we demonstrate the direct laser writing of cavity-integrated spin defects using a nanosecond pulsed above-bandgap laser, allowing real-time monitoring of silicon-monovacancy defect formation within the cavity-mode volume. We observe spin resonance, cavity-integrated photoluminescence, and excited-state lifetimes consistent with conventional methods, without the need for post-irradiation thermal annealing. This localized defect formation method, combined with cavity-integrated defect spins, is crucial for engineering cavity-emitter coupling for quantum networking.
Review
Materials Science, Multidisciplinary
Yanwen Zhang, Lumin Wang, William J. Weber
Summary: Many multicomponent concentrated solid solution alloys (CSAs), including high-entropy alloys (HEAs), have shown improved radiation resistance and enhanced structural stability in harsh environments. Ion and electron beams are commonly used to create displacement damage for studying and assessing the irradiation resistance of nuclear materials. Various analysis techniques, such as ion beam analysis, electron microscopy, and positron annihilation spectroscopy, have been employed to characterize irradiated CSAs or HEAs and gain insights into defect formation and microstructural changes. However, caution is needed when extrapolating ion irradiation results for reactor evaluations due to differences between ions and neutrons. Bridging the gap between neutron and ion radiation effects studies is crucial for advancing fundamental understandings and practical applications in the development of structural alloys for advanced reactors.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
Alvaro Lopez-Cazalilla, Joonas Jussila, Kai Nordlund, Fredric Granberg
Summary: Nuclear fusion is a promising concept for future energy production, offering endless fuel and no greenhouse effects. However, developing new materials and understanding their behavior is crucial for the successful construction of a fusion reactor. This study focuses on the sputtering of different tungsten surfaces under various conditions, using molecular dynamics simulations to gain a deeper understanding of the process. The evolution of W fuzz cells and the impact of surface feature height on erosion and sputtering under ion irradiation are also investigated.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Physics, Applied
Xin Jin, Flyura Djurabekova, Miguel Sequeira, Katharina Lorenz, Kai Nordlund
Summary: In this study, we used a simulation approach to investigate the dechanneling induced by voids with different shapes in tungsten. We found that the dechanneling cross section of large voids can be described by the product of the minimum yield and the area projected from the void to the target surface, as suggested by analytical models. However, this method overestimates the dechanneling induced by small voids, and there are significant differences between voids and stacking faults in terms of dechanneling.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Nanoscience & Nanotechnology
D. Iancu, E. Zarkadoula, M. D. Mihai, C. Burducea, I Burducea, M. Straticiuc, Y. Zhang, W. J. Weber, G. Velisa
Summary: This study investigates the interactions between ions and defective KTaO3 by irradiating pre-damaged single crystal KTaO3 with different ions. The results show that a synergistic interaction between the ions and defects can create amorphous ion tracks when the inelastic electronic energy loss exceeds a certain threshold. Additionally, a transition from irradiation-induced disorder production to ionization-induced damage recovery processes is observed with further increase in ion fluence.
SCRIPTA MATERIALIA
(2023)
Review
Materials Science, Multidisciplinary
G. Velisa, F. Granberg, E. Levo, Y. Zhou, Z. Fan, H. Bei, F. Tuomisto, K. Nordlund, F. Djurabekova, W. J. Weber, Y. Zhang
Summary: Systematic temperature-effects investigations on damage evolution in ion-irradiated Ni-based concentrated solid-solution alloys are crucial for ensuring their reliability in nuclear applications. By comparing experimental and theoretical data on equiatomic NiFe, NiCoCr, and NiCoFeCr alloys, as well as new ion channeling results on ion-irradiated NiCoFeCr at 500 K, we suggest that the lower migration energy of vacancies in NiCoCr is the reason why it is no longer outperforming NiFe under ion irradiation above 300 K, as supported by independent theoretical calculations and TEM results from the literature.
JOURNAL OF MATERIALS RESEARCH
(2023)
Article
Materials Science, Multidisciplinary
Mikko Koskenniemi, Jesper Byggmastar, Kai Nordlund, Flyura Djurabekova
Summary: In this study, a faster version of the Gaussian approximation potential (GAP), known as tabulated GAP (tabGAP), is validated by modeling primary radiation damage in 50-50 W-Mo alloys and pure W using classical molecular dynamics. The results show that W-Mo exhibits similar surviving defect numbers as pure W, but with more efficient recombination of defects. TabGAP is found to be two orders of magnitude faster than GAP while producing comparable defect numbers and cluster sizes, albeit with a small difference in the fraction of bound interstitials.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Dan Wang, Andreas Kyritsakis, Anton Saressalo, Lijun Wang, Flyura Djurabekova
Summary: This study investigates the factors affecting vacuum breakdown through experimental and numerical simulation methods. The experimental results show that increasing circuit impedance can enhance the breakdown voltage. The numerical simulations confirm that circuit impedance and the critical power loaded to the gap are crucial for determining the breakdown voltage, which is consistent with the experimental findings.
Article
Materials Science, Multidisciplinary
Alvaro Lopez-Cazalilla, Kai Nordlund, Flyura Djurabekova
Summary: The off-normal ion irradiation of semiconductor materials can result in nanopatterning effects. Different theories are proposed to explain the self-reorganization mechanisms of amorphizable surfaces. One hypothesis suggests that nanopatterning is associated with changes in sputtering characteristics due to surface morphology changes. Molecular dynamics simulations are conducted to investigate the formation of ripples in different regimes, providing atom-level insights on the atomic dynamics and organization.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Rafal Abram, Dariusz Chrobak, Jesper Byggmastar, Kai Nordlund, Roman Nowak
Summary: Despite the remarkable developments in advanced materials, silicon remains one of the leading semiconductors today. Its nanomechanical behavior, including phase transformation, amorphization, and dislocation generation, is of enduring significance in science and technology. This paper examines the effectiveness of combining two well-known potentials, Tersoff and Stillinger-Weber, in simulating the complex behavior of silicon during nanoscale deformation. The results suggest that our model successfully replicates experimentally observed structural changes and offers new insights into the capabilities of existing computational models.
Article
Materials Science, Multidisciplinary
M. L. Crespillo, J. T. Graham, W. J. Weber, F. Agullo-Lopez
Summary: The effects of ion beams on bulk silica at low temperature were investigated to understand the formation of defect structures, non-bridging oxygen hole centers (NBOHCs) and oxygen deficient centers (ODCs), via the generation of free carriers and self-trapped excitons (STEs). Ion beam induced luminescence (IL) spectra were obtained using different ion types and cryogenic irradiation temperatures. The kinetics of three emission bands centered at different energies revealed the physical origin and mechanisms underlying these emissions.
Article
Materials Science, Multidisciplinary
Guanying Wei, Jesper Byggmastar, Junzhi Cui, Kai Nordlund, Jingli Ren, Flyura Djurabekova
Summary: This study investigates the effect of lattice parameter difference and mass difference on primary radiation damage in W-Ta and W-Mo alloys through atomistic simulations. The results show that the available interatomic potential and Gaussian approximation potential yield different predictions, but the trend of alloy composition on surviving defects is similar in W-Mo alloys, while it differs significantly in W-Ta alloys.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Thomas Bierschenk, Werner Wesch, Boshra Afra, Matias D. Rodriguez, Flyura Djurabekova, Levi Keller, Olli H. Pakarinen, Kai Nordlund, Mark C. Ridgway, Patrick Kluth
Summary: Swift heavy ion irradiation leads to the self-organization of nano-porosity in amorphous Ge, with pores segregating into layers parallel to the sample surface. The self-organization mechanism depends on ion energy, thickness of the amorphous Ge layer, and ion incidence angle, with a characteristic length determined by ion energy and irradiation angle. Molecular dynamics simulations show that voids form due to the transition from low-density amorphous to high-density liquid phase, resulting in a flow away from large pores and surfaces and supporting void formation at the amorphous/crystalline interface.
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)