Article
Materials Science, Multidisciplinary
Reeju Pokharel, Anup Pandey, Alexander Scheinker
Summary: A machine-learning-based crystal plasticity surrogate model (CP-SM) has been developed to directly learn highly nonlinear material behavior during plastic deformation, providing fast inference of spatially resolved 3D microstructural and micromechanical fields. The model predicts 22-dimensional material characteristics, including quaternion-based crystal orientation, elastic and plastic strain tensors, and stress at each location in the 3D structure.
Article
Materials Science, Multidisciplinary
Tomas Manik, Knut Marthinsen, Kai Zhang, Arash Imani Aria, Bjorn Holmedal
Summary: In this study, the deformation textures of AA6063 and AA6082 aluminum alloys during flat profile extrusion were analyzed using numerical modeling. The results showed variations in texture behavior at different temperatures, with the Alamel model performing the best in predicting the textures.
FRONTIERS IN MATERIALS
(2021)
Article
Engineering, Mechanical
Lakhdar Taleb, Amandine Duchaussoy, Jose Jimenez
Summary: In this work, the transformation-induced plasticity (TRIP) in the martensitic transformation of 36NiCrMo steel was experimentally investigated, and some loading conditions encountered in industrial applications were studied. The experimental results showed the dissymmetry between the TRIP responses under tension and compression and revealed the existence of TRIP backstress. A new version of the TRIP model was proposed to better simulate the experimental data. Further research considering other steels and transformations is warranted.
INTERNATIONAL JOURNAL OF PLASTICITY
(2023)
Article
Chemistry, Multidisciplinary
Damin Lu, Keshi Zhang, Guijuan Hu
Summary: The study reveals that pre-cyclic deformation significantly influences the plastic flow behavior of FCC polycrystalline aluminum, with subsequent yield surface shape and plastic flow direction depending on offset strain levels and re-loading paths. The deviation angle between plastic flow direction and theoretical orthogonal direction is significant in the inverse pre-straining direction, but negligible in the pre-straining direction.
Article
Materials Science, Multidisciplinary
Wei Dai, Huamiao Wang, Qiang Guan, Dayong Li, Yinghong Peng, Carlos N. Tome
Summary: Physics-based crystal plasticity models accurately predict material response, but high computational cost limits their engineering applications. Machine learning techniques, such as artificial neural networks, can improve computational efficiency and capture micromechanical behavior of materials with arbitrary texture. This approach can be promising for engineering applications by treating the underlying complex physics as a blackbox.
Article
Materials Science, Multidisciplinary
Bowen Gong, David Frazer, Benjamin Shaffer, Harn Chyi Lim, Peter Hosemann, Pedro Peralta
Summary: Understanding the impact of microstructure on the thermo-mechanical behavior of oxide nuclear fuels is crucial for predicting their performance through multiscale models. In this study, 3D finite element models were used to analyze the micrometer-scale bending of porous polycrystalline uranium dioxide micro-cantilever beams, revealing the significant role of porosity and elastic anisotropy of individual grains on effective mechanical properties. The location of pore clusters near the substrate had the strongest effect on the load-deflection behavior.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Mathematics, Interdisciplinary Applications
Jannick Kuhn, Matti Schneider, Petra Sonnweber-Ribic, Thomas Boehlke
Summary: This work focuses on synthetic microstructure models of polycrystalline materials. A novel method is introduced to prescribe the orientations of individual grains based on tensorial Fourier coefficients. The proposed method allows for the determination of representative orientations for digital polycrystalline microstructures. The method is compared to established algorithms in terms of the material's linear elastic and non-linear plastic behavior.
COMPUTATIONAL MECHANICS
(2022)
Article
Materials Science, Multidisciplinary
K. E. N'souglo, K. Kowalczyk-Gajewska, M. Marvi-Mashhadi, J. A. Rodriguez-Martinez
Summary: In this paper, the effect of initial texture on multiple necking patterns in ductile metallic rings subjected to rapid radial expansion was investigated using finite element calculations. The material behavior was modeled using the elasto-viscoplastic single crystal constitutive model developed by Marin specialIntscript. The polycrystalline microstructure of the ring was generated using random Voronoi seeds. The results showed that the spatial distribution of grains, grain size, and initial texture have significant effects on the formation of necks.
MECHANICS OF MATERIALS
(2023)
Article
Chemistry, Physical
Suketa Chaudhary, Namit Pai, G. Appa Rao, Zafir Alam, R. Sankarasubramanian, P. J. Guruprasad, Indradev Samajdar, Anirban Patra
Summary: A crystal plasticity modeling framework is developed and validated in this study for investigating the deformation behavior of a polycrystalline Ni-based superalloy. The model takes into account the various strengthening mechanisms observed in the alloy and successfully predicts the stress-strain response and misorientation development at different temperatures.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Materials Science, Multidisciplinary
Iftekhar A. Riyad, Marko Knezevic
Summary: This study combines recent advances in modeling grain fragmentation during deformation and recrystallization of polycrystalline metals into a field fluctuations VPSC (FF-VPSC) model. The FF-VPSC model successfully predicts deformation and recrystallization texture evolution in different metals with good accuracy. The key advantage of the model lies in its predictive accuracy and versatility.
Article
Energy & Fuels
Akash Shah, Ramesh Pandey, Anthony Nicholson, Zach Lustig, Ali Abbas, Adam Danielson, John Walls, Amit Munshi, Walajabad Sampath
Summary: Alloying CdTe with selenium to form a CdSexTe1-x/CdTe-graded bilayer device can increase device efficiency, while adding a CdTe layer at the back of CdSexTe1-x film reduces voltage deficit caused by lower bandgap without compromising current, leading to higher efficiency.
Article
Crystallography
Diksha Mahadule, Murat Demiral, Hasan Mulki, Rajesh K. K. Khatirkar
Summary: The present study experimentally and numerically investigated the effect of unidirectional cold rolling on the evolution of crystallographic texture in a Ti-15333 alloy. Microstructures were studied using an optical microscope and scanning electron microscope, while X-ray diffraction was used for studying the crystallographic texture after cold rolling. The rolling process was simulated using the PRISMS-plasticity software. The results showed that both experimentally and numerically, the gamma-(normal direction) and alpha-(rolling direction) fibers strengthened with cold rolling, and the simulated orientation distribution functions matched well with experimental results. The average values of von Mises stress and von Mises strain increased with increasing deformation.
Article
Energy & Fuels
Tursun Ablekim, Joel N. Duenow, Craig L. Perkins, John Moseley, Xin Zheng, Thomas Bidaud, Berengere Frouin, Stephane Collin, Matthew O. Reese, Mahisha Amarasinghe, Eric Colegrove, Steve Johnston, Wyatt K. Metzger
Summary: By using large CdSeTe grains at the absorber/emitter interface, intragrain passivation in the absorber layer, and chemical passivation by forming nanoscale oxidized tellurium species at the transparent conducting oxide interface, the carrier lifetime in CdTe solar cells has significantly increased to values exceeding 200 ns.
Article
Materials Science, Multidisciplinary
Le Chang, Zihao Miao, Binbin Zhou, Changyu Zhou, Xiaohua He
Summary: The anisotropic tensile deformation mechanisms of commercially pure titanium (CP-Ti) along rolling direction (RD) and transverse direction (TD) are revealed through the statistical analysis of electron back scattered diffraction (EBSD) data and crystal plasticity (CP) simulations. The analysis of texture evolution, misorientation angle distribution, in-grain misorientation axis (IGMA), and Schmid factor indicates that the anisotropic tensile deformation behavior is due to the anisotropic slip modes. Further crystal plasticity simulation results confirm this conjecture and reveal that the higher fraction of basal slip accommodates the deformation and leads to lower strain hardening behavior along TD. The lower uniform elongation along TD is caused by the heterogeneous strain distribution in the microstructure as deduced from digital image correlation (DIC) results and kernel average misorientation (KAM) maps.
Article
Chemistry, Multidisciplinary
Brigitta Bodak, Francesca Breveglieri, Marco Mazzotti
Summary: This study explored the process of crystallization-induced deracemization, finding that deracemization via temperature cycles is safe and high purity, but limited by suspension density; while crystallization-induced deracemization is simple yet constrained by solubility, purity can be enhanced through parameter optimization.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Multidisciplinary
Valentina Cantelli, Sophie Guillemin, Eirini Sarigiannidou, Francesco Carla, Bruno Berini, Jean-Michel Chauveau, Dillon D. Fong, Hubert Renevier, Vincent Consonni
Summary: The polarity of ZnO nanowires affects their nucleation process and morphology development. The study shows that the formation of ZnO nanowires follows three phases and the characteristics of each phase depend on the polarity of the nanowires. This research provides a deeper understanding of the physicochemical processes at work during the growth of ZnO nanowires.
Article
Chemistry, Multidisciplinary
Guislain Hector, Jako S. Eensalu, Atanas Katerski, Herve Roussel, Odette Chaix-Pluchery, Estelle Appert, Fabrice Donatini, Ilona Oja Acik, Erki Kaerber, Vincent Consonni
Summary: The dimensional optimization of ZnO/TiO2/Sb2S3 core-shell nanowire heterostructures was studied and it was found that an optimal intermediate thickness of the Sb2S3 shell results in the highest solar cell efficiency.
Article
Materials Science, Multidisciplinary
Frederic Bonell, Alain Marty, Celine Vergnaud, Vincent Consonni, Hanako Okuno, Abdelkarim Ouerghi, Herye Boukari, Matthieu Jamet
Summary: This study reports the growth of highly oriented few-layers PtSe2 on ZnO(0001) and finds that PtSe2 films grown on insulating substrate ZnO(0001) have better structural quality. Hall measurements performed on the epitaxial ZnO/PtSe2 demonstrate good semiconductor behavior and high mobility.
Article
Chemistry, Multidisciplinary
Jose Villafuerte, Eirini Sarigiannidou, Fabrice Donatini, Joseph Kioseoglou, Odette Chaix-Pluchery, Julien Pernot, Vincent Consonni
Summary: This study investigates the influence of pH on the morphology and optical properties of ZnO nanowires (NWs) grown by chemical bath deposition (CBD). It is found that increasing the pH leads to a higher density of V-Zn-nH defect complexes in ZnO NWs. Annealing at 450 degrees C under an oxygen atmosphere helps to tune the optical properties of ZnO NWs by reducing the density of H-BC and V-Zn-related defects, while activating the formation of V-Zn-N-O-H defect complexes.
NANOSCALE ADVANCES
(2022)
Article
Chemistry, Analytical
Xiaoting Zhang, Jose Villafuerte, Vincent Consonni, Eirini Sarigiannidou, Jean-Fabien Capsal, Alexis Bruhat, Daniel Grinberg, Lionel Petit, Pierre-Jean Cottinet, Minh-Quyen Le
Summary: In this study, a novel process-based on chemical bath deposition method was used to synthesize high-quality and oriented ZnO microrods. The ZnO microrods were incorporated into piezoelectric composites, resulting in significant improvements in mechanical, dielectric, and piezoelectric properties compared to ZnO microparticle counterparts. Dielectrophoretic process and numerical simulations were employed to further enhance the performance of the composites. The aligned ZnO microrod-based composites showed high potential in the development of compact and biocompatible force-sensing devices.
Article
Chemistry, Inorganic & Nuclear
Adrien Baillard, Estelle Appert, Matthieu Weber, Veronique Jacob, Herve Roussel, Laetitia Rapenne, Odette Chaix-Pluchery, Vincent Consonni
Summary: This study finds that the simultaneous co-doping of ZnO nanowires with Al and Ga in a chemical bath deposition requires specific conditions in a high-pH range, where attractive electrostatic forces drive the adsorption processes of respective Al(OH)4- and Ga(OH)4- complexes. The co-doping process is mainly influenced by Al species, and there is significant interplay between the incorporation processes of Al and Ga dopants. The incorporation of Al and Ga dopants on the surfaces of ZnO nanowires is enhanced by thermal annealing while their bulk incorporation is also observed. The Al and Ga dopants have a direct impact on the formation of hydrogen-related defects, particularly in suppressing the formation of VZn-nH defect complexes.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Clement Lausecker, Bassem Salem, Xavier Baillin, Vincent Consonni
Summary: The formation mechanisms of ZnO nanowires from Au seed layers are investigated for different precursor concentrations, leading to variations in the morphological properties. The thermodynamic properties of the chemical bath play a critical role in the formation of ZnO nanowires. This study provides valuable insights for optimizing the morphology of ZnO nanowires for their integration into piezoelectric devices.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Inorganic & Nuclear
Guislain Hector, Estelle Appert, Herve Roussel, Isabelle Gelard, Vincent Consonni
Summary: The growth of GaOOH by chemical bath deposition has attracted great attention due to its potential applications in gas sensing, solar-blind UV-C photodetection, and power electronics. The structural morphology of GaOOH deposits can be tuned by adjusting the initial pH value, resulting in different dimensions, density, and nature of the deposits. These findings provide insights into the correlation between the characteristics of the chemical bath and the resulting structural morphology, offering possibilities for engineering GaOOH and Ga2O3-based materials with desired properties.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Adrien Baillard, Estelle Appert, Matthieu Weber, Veronique Jacob, Herve Roussel, Laetitia Rapenne, Odette Chaix-Pluchery, Vincent Consonni
Summary: The simultaneous cationic and anionic co-doping of ZnO nanowires with Al and Cl using one single chemical additive offers a promising way to optimize their physical properties and facilitate their integration into engineering devices. In this study, we investigate the effect of single doping with Al and Cl and extend the approach to their simultaneous co-doping. The co-doping process reveals significant interplay effects between Al(III) and Cl(I) species through competitive adsorption and incorporation processes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Nanoscience & Nanotechnology
Quang Chieu Bui, Vincent Consonni, Sarah Boubenia, Guillaume Gay, Corinne Perret, Mohammed Zeghouane, Sebastien Labau, Carmen Jimenez, Herve Roussel, Xavier Mescot, Gustavo Ardila, Bassem Salem
Summary: This study investigates the use of aluminum-doped zinc oxide (AZO) as an ecofriendly bottom electrode for ZnO nanowire-based mechanical energy transducers. The researchers find that the piezoelectric performance of ZnO nanowires grown on AZO thin films is higher compared to those grown on heavily doped Si substrates. They also discover that the optical transmittance of the AZO thin film/ZnO NW structure is 81.2% in the wavelength range of 400-700 nm. This research opens up possibilities for fabricating transparent piezoelectric devices using ecofriendly materials and scalable chemical deposition techniques.
ACS APPLIED NANO MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Chiara Crivello, Thomas Jalabert, Matthieu Weber, Herve Roussel, Laetitia Rapenne, Hugo Mander, Fabrice Donatini, Vincent Consonni, Gustavo Ardila, David Munoz-Rojas
Summary: Many functional devices rely on thin films deposited through physical or chemical vapour deposition methods. This study introduces the use of a volatile shape-directing agent (VSDA) to control the texture and growth rate of ZnO thin films. By adding 4-(5)-Methylimidazole (4-(5)-MeIM) during the deposition process, ZnO thin films can be grown preferentially along [001] direction, resulting in enhanced piezoelectric coefficient. The amount of VSDA used also impacts the polarity of the ZnO films. This innovative approach has potential applications in controlling texture and polarity for other functional materials.
Article
Chemistry, Physical
Jose Villafuerte, Xiaoting Zhang, Eirini Sarigiannidou, Fabrice Donatini, Odette Chaix-Pluchery, Laetitia Rapenne, Minh-Quyen Le, Lionel Petit, Julien Pernot, Vincent Consonni
Summary: Piezoelectric devices made of ZnO nanowires have attracted great interest as potential nanogenerators and sensors in the past decade. However, their characteristics are limited by the screening effect of the piezoelectric potential generated under mechanical solicitations. To address this issue, we developed the compensatory Sb doping of ZnO nanowires and achieved significant incorporation of Sb dopants.
Article
Materials Science, Multidisciplinary
Eirini Sarigiannidou, Pierre Gaffuri, Fabrice Wilhelm, Joseph Kioseoglou, Andrei Rogalev, Efstratios Nikidis, Estelle Appert, Vincent Consonni
Summary: By employing synchrotron radiation-based x-ray linear dichroism and density functional theory calculations, we investigated the local structural environment around Ga dopants in ZnO nanowires grown by chemical bath deposition. We found that the VZn-GaZn-nH defect complexes are predominantly formed, confirming hydrogen as an efficient passivating species even for intentional dopants like Ga. The residual and intentional doping processes are highly correlated through significant interplay effects. These findings provide a new understanding of intentional dopant-induced defects and defect complexes in ZnO nanowires and highlight the role of hydrogen in controlling their optical and electrical properties.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Quang Chieu Bui, Vincent Consonni, Sarah Boubenia, Guillaume Gay, Corinne Perret, Mohammed Zeghouane, Sebastien Labau, Herve Roussel, Xavier Mescot, Gustavo Ardila, Bassem Salem
Summary: The researchers have successfully optimized the growth and properties of aluminum-doped ZnO (AZO) thin films using atomic layer deposition (ALD), resulting in thin films with excellent electrical and optical properties. This is of great significance for the development of high-performance semiconductor devices.
Article
Materials Science, Multidisciplinary
Quang Chieu Bui, Gustavo Ardila, Herve Roussel, Carmen Jimenez, Isabelle Gelard, Odette Chaix-Pluchery, Xavier Mescot, Sarah Boubenia, Bassem Salem, Vincent Consonni
Summary: The research investigates the impact of O-2 gas and DEZn solution flow rates on properties of ZnO thin films, finding that the piezoelectric amplitude of ZnO thin films is significantly affected by the O-2/DEZn flow rate ratio, with Zn-polarity domains exhibiting a larger amplitude than O-polarity domains. Additionally, a comprehensive description of the formation process through different regimes is gained.
MATERIALS ADVANCES
(2022)
