Article
Multidisciplinary Sciences
Aaron E. Tallman, Reeju Pokharel, Darshan Bamney, Douglas E. Spearot, Bjorn Clausen, Ricardo A. Lebensohn, Donald Brown, Laurent Capolungo
Summary: In this study, two data-driven DLPA models are introduced and validated to extract dislocation densities from experimentally gathered whole line diffraction profiles. The models show promising accuracy and can be used to explore the effect of heterogeneous dislocation densities in microstructures.
SCIENTIFIC REPORTS
(2022)
Article
Materials Science, Multidisciplinary
Neha Aggarwal, Shibin Krishna, Lalit Goswami, Govind Gupta
Summary: The reduction of screw dislocations has a significant impact on improving the performance of photodetection devices, including decreasing dark current and enhancing photogenerated current. Additionally, reducing dislocation density can increase the responsivity and external quantum efficiency of photodetection devices.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
Josh Kacher, Timothy Ruggles, Jordan Key, Matthew Nowell, Stuart Wright
Summary: This study demonstrates the ability to quantitatively characterize the dislocation structures in additive and traditionally manufactured alloys, and discusses potential defect formation mechanisms using high angular resolution electron backscatter diffraction analysis.
SCRIPTA MATERIALIA
(2022)
Article
Materials Science, Multidisciplinary
Ziqiang Wang, Miaosen Yu, Xuehao Long, Chen Yang, Ning Gao, Zhongwen Yao, Xuelin Wang
Summary: In this study, molecular dynamics simulations were used to investigate the interaction mechanisms between dislocations and radiation defects in irradiated metals. Three new kinetic mechanisms were proposed, and it was found that the specific characteristics of the dislocation loops determine the dominant mechanism for the interaction with dislocation lines. The results also showed that the critical stress for the dislocation to cross the loop varied due to the interactions involved in these new mechanisms.
RESULTS IN PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Kai Zhang, Xinbao Liu, Ping Fan, Lin Zhu, Kai Wang, Lin Wang, Caili Zhao
Summary: This study investigates the change of geometrically necessary dislocation (GND) during the elevated temperature creep of P91 steel. The results show that the GND density increases significantly during the initial creep stage, reaches a maximum at the transition from initial creep to steady creep, and gradually decreases during subsequent creep. It also demonstrates that the GND density can be used to predict internal stress and analyze microstructure degradation of P91 steel during creep.
MATERIALS CHARACTERIZATION
(2023)
Article
Nanoscience & Nanotechnology
Hong Lian, Vaclav Ocelik, Jacob Baas, Graeme R. Blake
Summary: Metastable single crystals of nonstoichiometric Pb1-xTe are obtained by rapid cooling from the melt, showing various shapes like cubic, pyramidal, or hemispherical, with sizes ranging from 50 to 400 µm. All crystals have the same face-centered cubic rock salt structure and the crystal growth direction is <100>. Apart from single crystals, the bulk part of the rapidly cooled material solidifies in the form of a Te-rich polycrystalline material.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Engineering, Civil
Paulina Lisiecka-Graca, Krzysztof Bzowski, Janusz Majta, Krzysztof Muszka
Summary: The mechanical behaviors of microalloyed and low-carbon steels under strain reversal were modeled based on the average dislocation density, taking into account its allocation between cell walls and interiors. The back stress was assumed as an internal variable. The proposed methods of calculating the initial dislocation density were compared and the effectiveness of the computational methodology was demonstrated through microstructural analysis and comparison with experimental results.
ARCHIVES OF CIVIL AND MECHANICAL ENGINEERING
(2021)
Article
Chemistry, Multidisciplinary
Peter Sutter, Juan-Carlos Idrobo, Eli Sutter
Summary: This study reports the realization of tunable twist in germanium(II) sulfide van der Waals nanowires, and presents a local spectroscopic method for detecting twist effects.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Chemistry, Physical
Youngkwan Yoon, Jin Young Koo, Hee Cheul Choi
Summary: The synthesis of helical crystals from achiral molecules is crucial due to their unique applications in various fields depending on chirality. Surprisingly, many examples of helical crystals of achiral molecules have been obtained without specific synthetic strategies. This study proposes the application of Eshelby twist to noncovalent molecular crystals by introducing screw dislocations, and successfully synthesizes helical tube crystals of achiral titanyl phthalocyanine through vapor-phase crystal growth. The presence of screw dislocation induces crystal twisting along the growth direction to release strain.
Article
Materials Science, Multidisciplinary
Min-Su Lee, Jeong-Rim Lee, Jong Bae Jeon, Jong Woo Won, Yong-Taek Hyun, Tea-Sung Jun
Summary: In this study, the tensile deformation behavior of CP-Ti plate was investigated in both the rolling and transverse directions using in-situ SEM-EBSD testing and stress-relaxation method. It was found that different slip systems were activated in the two directions, with prismatic slip dominant in the rolling direction and higher activity of non-prismatic slip systems in the transverse direction. Slip transfer was observed in the transverse direction, promoting multiple slips and dislocation interactions, while limited slip transfer indicated strong dislocation pinning at the grain boundaries in the rolling direction. The formation of grain boundary ledges and sinks was pronounced in the rolling and transverse directions, respectively, and they contributed to the anisotropy in the strain-hardening behavior of polycrystalline a-Ti.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Multidisciplinary
Huili Zhang, Dunlu Sun, Jianqiao Luo, Cong Quan, Maojie Cheng, Lunzhen Hu, Zhiyuan Han, Kunpeng Dong
Summary: Tm3+ doped YAlO3 crystals with varying concentrations were successfully grown using the Czochralski method, showing high crystalline quality and specific fluorescence properties suitable for solid-state laser development.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2021)
Article
Materials Science, Multidisciplinary
Aimo Winkelmann, Grzegorz Cios, Tomasz Tokarski, Piotr Bala, Yuri Grin, Ulrich Burkhardt
Summary: This paper investigates the effects of crystal structures of manganese, tellurium, and selenium elements on chirality, and resolves the presence of two physically different variants in crystallographic analyses. The study demonstrates the sensitivity of dynamical Kikuchi diffraction in scanning electron microscope to the local sense of chirality in crystals of single chemical elements.
MATERIALS CHARACTERIZATION
(2023)
Article
Nanoscience & Nanotechnology
Christian Kurniawan, Chaoyi Zhu, Marc DeGraef
Summary: A new simulation-based pattern-matching method has been developed to retrieve the deformation tensor from electron backscatter diffraction patterns. The approach can infer the deformation state of the target pattern with an average absolute error of approximately 10(-8) for the distortion tensor under ideal conditions. It is robust against significant pattern rotation and can simultaneously optimize the pattern center with an average absolute distortion tensor error of around 10(-4) for noise-free patterns.
SCRIPTA MATERIALIA
(2021)
Article
Materials Science, Multidisciplinary
Jun-Yun Kang
Summary: Quality metrics of electron backscatter diffraction patterns were used to compare the image contrast of a ferritic-martensitic dual phase steel. Metrics that described the sharpness of bands were found to be superior to those representing the contrast from a background intensity. In addition, metrics defined around the edges of a band exhibited better contrast than those in the interior. These metrics were also sensitive to pattern degradation caused by martensite.
MATERIALS CHARACTERIZATION
(2022)
Article
Materials Science, Multidisciplinary
Anas Abu-Odeh, Mark Asta
Summary: This study used atomistic simulations to investigate the influence of short-range ordering (SRO) on cross-slip in single-phase face-centered cubic solid solution alloys. Results showed that the activation barriers for cross-slip depend on the state of SRO in the alloy and the presence of anti-phase boundaries in the slip plane, indicating an increase in cross-slip energy barrier with the onset of SRO and a reduction in dynamic recovery.
Article
Chemistry, Physical
Tianran Liu, Xiaoming Zhao, Ping Wang, Quinn C. Burlingame, Junnan Hu, Kwangdong Roh, Zhaojian Xu, Barry P. Rand, Minjie Chen, Yueh-Lin Loo
Summary: This study demonstrates a transparent photovoltaic technology that absorbs ultraviolet light while maintaining high transparency and color neutrality. By precisely tuning the halide ratio during thermal co-evaporation, large-area perovskite films with ideal absorption cutoff can be achieved. The resulting transparent photovoltaics exhibit high visible transmittance, color rendering index, and output power density under solar illumination.
ADVANCED ENERGY MATERIALS
(2023)
Article
Crystallography
Cara Buchholz, Lara F. Reichart, Furio Surfaro, Ralph Maier, Fajun Zhang, Alexander Gerlach, Frank Schreiber
Summary: By using human serum albumin (HSA) and trivalent salt cerium chloride (CeCl3) to control the effective interactions, we induce crystallization and relate the crystallization kinetics to different regions of the phase diagram. The nucleation density, nucleation rate, and crystal size reach maximum values slightly above the specific salt concentration c* for aggregation. Comparing with data of the reduced second virial coefficient, it is found that B-2/B-2(HS) alone is insufficient to explain the observed trends. Thus, further aspects impacting the crystallization behavior are discussed, and the kinetic regimes are linked and distinguished based on their relative distance to phase boundaries, namely c* and liquid-liquid phase separation (LLPS) border.
JOURNAL OF CRYSTAL GROWTH
(2023)
Article
Chemistry, Multidisciplinary
Ralph Maier, Rodrigo Cuevas Arenas, Fajun Zhang, Ana Garcia-Saez, Frank Schreiber
Summary: This study investigates the use of polymer-bounded nanodiscs to study the lipid model system. The size of nanodiscs formed with styrene maleic acid (SMA) is smaller compared to diisobutylene maleic acid (DIBMA). Increasing polymer concentration leads to a decrease in nanodisc size. The stability of nanodiscs formed with SMA is less affected by temperature compared to those formed with DIBMA in phosphate buffer. These findings contribute to the development of protocols for studying membrane proteins in similar membrane mimics.
Article
Materials Science, Multidisciplinary
Tobias Antrack, Martin Kroll, Lena Merten, Miguel Albaladejo-Siguan, Alexander Hinderhofer, Oleg Konovalov, Maciej Jankowski, Johannes Benduhn, Frank Schreiber, Yana Vaynzof, Karl Leo
Summary: The impact of the environment on the formation of island-like layers in CsPbBr3/LiBr thermally deposited bilayers is investigated. It is found that the island-like layers only form in humid environments, leading to a 350-fold enhancement in photoluminescence quantum yield. Time-resolved grazing-incidence wide-angle X-ray scattering experiments reveal that LiBr alters the crystal orientation of the perovskite prior to the formation of island-like layers.
ADVANCED OPTICAL MATERIALS
(2023)
Review
Chemistry, Multidisciplinary
Alexander Hinderhofer, Alessandro Greco, Vladimir Starostin, Valentin Munteanu, Linus Pithan, Alexander Gerlach, Frank Schreiber
Summary: This paragraph discusses the status, opportunities, challenges, and limitations of machine learning applied to X-ray and neutron scattering techniques, focusing on surface scattering. Typical strategies and potential pitfalls are outlined. The applications to reflectometry and grazing-incidence scattering are critically discussed. Comment is also given on the availability of training and test data for machine learning applications, such as neural networks, and a large reflectivity data set is provided as reference data for the community.
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2023)
Article
Chemistry, Multidisciplinary
Jesse A. Wisch, Xiao Liu, Patrick J. Sarver, Cesar N. Prieto Kullmer, Agustin Millet, David W. C. MacMillan, Barry P. Rand
Summary: An organic diode is demonstrated to transfer energy near-field to molecules in solution through surface plasmon polaritons, which is different from the conventional far-field excitation via absorption of traveling photons. Electrically created excitons couple to surface plasmon modes in the cathode, leading to the subsequent excitation of chromophore molecules. The diode and the near-field energy transfer process are characterized using external quantum efficiency and time resolved photoluminescence measurements. Additionally, the potential of this device for photochemical applications is shown by the ability of excited chromophores to charge-transfer to quencher molecules.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Instruments & Instrumentation
Ekaterina Kneschaurek, Alexander Hinderhofer, Bernd Hofferberth, Niels Scheffczyk, Linus Pithan, Paul Zimmermann, Lena Merten, Florian Bertram, Frank Schreiber
Summary: We present a compact sample environment for studying the kinetics of thin film crystallization on synchrotron beamlines, which includes atmospheric control, automated deposition, spin-coating, and annealing stages. The setup allows real-time investigation of thin film growth using grazing-incidence X-ray diffraction techniques. Sensors are used to detect humidity and oxygen levels. The spinning stage has low vertical oscillation amplitude and can be used for antisolvent application or gas quenching. Differential reflectance spectroscopy is implemented for analyzing thin film thickness and optical properties. The system can be controlled remotely by the control software at synchrotron beamlines.
REVIEW OF SCIENTIFIC INSTRUMENTS
(2023)
Article
Chemistry, Multidisciplinary
Oscar Telschow, Niels Scheffczyk, Alexander Hinderhofer, Lena Merten, Ekaterina Kneschaurek, Florian Bertram, Qi Zhou, Markus Loeffler, Frank Schreiber, Fabian Paulus, Yana Vaynzof
Summary: Metal halide perovskites, a type of crystalline semiconductors, are of great interest for optoelectronics. This study investigates the formation of highly oriented triple cation perovskite films using different alcohols as solvents. A short-lived highly oriented crystalline intermediate is found and used as a template for the formation of highly oriented perovskite layers. The photovoltaic devices fabricated from the highly oriented films show superior performance and stability compared to those with a random polycrystalline structure.
Article
Chemistry, Multidisciplinary
Junnan Hu, Zhaojian Xu, Tucker L. Murrey, Istvan Pelczer, Antoine Kahn, Jeffrey Schwartz, Barry P. Rand
Summary: The thermal stress on lead perovskites leads to the formation of I2 and triiodide, which can attack and decompose the lead halide perovskites. However, the surface treatment with thiol reducing agents can prevent the decomposition and improve the stability and performance of the perovskite solar cells.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Marko R. Ivancevic, Melissa L. Ball, Vinayak Bhat, Jesse A. Wisch, Sean R. Parkin, Chad Risko, Barry P. Rand, Yueh-Lin Loo
Summary: Contorted polycyclic aromatic molecules have been studied as host molecules for fullerenes, but their association is generally weak. In this study, researchers designed and synthesized π-extended buckybowls with larger surface areas. These buckybowls can form stronger complexes with fullerenes, especially those with butoxy side chains, due to their larger dipole moments and preferred 1:2 stoichiometry.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Christoph P. Theurer, Florian Laible, Jia Tang, Katharina Broch, Monika Fleischer, Frank Schreiber
Summary: Utilizing strong light-matter coupling can modify the energy landscapes of excited states of organic semiconductors. This can be achieved by implementing them in optical microcavities, without the need for chemical modification. In this study, the strong coupling of Davydov transitions in polycrystalline pentacene thin films to surface lattice resonances supported by open cavities made of silver nanoparticle arrays was demonstrated. These thin films, together with the open architecture, are more suitable for device applications.
Article
Chemistry, Multidisciplinary
Quinn C. Burlingame, Xiao Liu, Melissa L. Ball, Barry P. Rand, Yueh-Lin Loo
Summary: Intermolecular charge-transfer excitons play a crucial role in determining the performance of organic solar cells. By investigating the voltage-dependent photoluminescence, photocurrent, and ultrafast pump-probe transient absorption spectra, the properties of charge transfer excitons can be revealed. The correlation between voltage-dependent photocurrent and charge-transfer exciton photoluminescence affects the photovoltaic fill factor, as efficient charge-transfer exciton dissociation requires voltage.
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
Article
Chemistry, Physical
Julian Hausch, Nico Hofeditz, Jona Bredehoeft, Sebastian Hammer, Jens Pflaum, Katharina Broch, Marina Gerhard, Frank Schreiber
Summary: The coherent distribution of an electronic excitation over multiple organic molecules in the solid state, known as excited-state delocalization, plays a crucial role in processes like singlet fission. However, experiments studying the influence of excited-state delocalization on singlet fission have been challenging due to the difficulty of measuring it and accessing the optically dark triplet-pair state, which is an important intermediate in singlet fission. By altering the growth conditions, researchers demonstrate that the emission from the triplet-pair state is observable in films with low growth rates of the singlet fission material, indicating a correlation between luminescence and higher excited-state delocalization.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Maximilian D. Senft, Ralph Maier, Anusha Hiremath, Fajun Zhang, Frank Schreiber
Summary: It has been established that DNA and RNA exhibit reentrant condensation behavior in the presence of trivalent hexamine cobalt(III) cations, but it is not clear if other multivalent metal cations can induce similar phase behavior for proteins. This study investigates whether negatively charged globular proteins feature cation-induced reentrant condensation. The results show that only beta-lactoglobulin (BLG) exhibits similar behavior, while other proteins have weak attraction and do not show reentrant condensation.
EUROPEAN PHYSICAL JOURNAL E
(2023)
Article
Chemistry, Multidisciplinary
Benedikt Sohmen, Christian Beck, Veronika Frank, Tilo Seydel, Ingo Hoffmann, Bianca Hermann, Mark Nueesch, Marco Grimaldo, Frank Schreiber, Steffen Wolf, Felix Roosen-Runge, Thorsten Hugel
Summary: This study reveals fast molecule-spanning dynamics in the heat shock protein 90 (Hsp90), which may serve as precursors for larger conformational changes. The research combines single-molecule fluorescence, quasi-elastic neutron scattering, and all-atom molecular dynamics simulations to observe global real-space movements.