Article
Multidisciplinary Sciences
Wuhao Chen, Dmitrii Semenok, Alexander G. Kvashnin, Xiaoli Huang, Ivan A. Kruglov, Michele Galasso, Hao Song, Defang Duan, Alexander F. Goncharov, Vitali B. Prakapenka, Artem R. Oganov, Tian Cui
Summary: The study found a new superhydride, BaH12, in the barium-hydrogen system with metallic properties and superconductivity below 1.5 Mbar. This compound contains H-2 and H-3(-) molecular units and detached H-12 chains.
NATURE COMMUNICATIONS
(2021)
Article
Materials Science, Ceramics
Ting Wang, Haiming Zhang, Lixia Cheng, Shenhua Song, Weiping Gong
Summary: Perovskite solid solution materials 0.67BiFeO(3)-0.33BaTiO(3) were synthesized using spark plasma sintering method. The materials sintered at 880℃ showed the highest density, compact microstructure, and enhanced fermelectric properties.
CERAMICS INTERNATIONAL
(2022)
Article
Chemistry, Physical
Angel Morales-Garcia, Francesc Vines, Carmen Sousa, Francesc Illas
Summary: This Perspective provides a road map for computational heterogeneous photocatalysis, emphasizing the knowledge required to enhance the design of efficient photocatalysts. A plausible computational framework is suggested, focusing on the static and dynamic properties of relevant excited states and the involved chemistry in the reactions of interest. The road map involves explicitly exploring the nature of charge carriers, the excited-state potential energy surface, and its time evolution. Excited-state descriptors are introduced to locate and characterize the electrons and holes generated upon excitation. Nonadiabatic molecular dynamics simulations are proposed as a convenient tool to describe the time evolution of the photogenerated species and their propagation through the crystalline structure of the photoactive material, ultimately providing information about the charge carrier lifetime. Finally, it is claimed that a detailed understanding of the mechanisms of heterogeneously photocatalyzed reactions requires the analysis of the excited-state potential energy surface.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Multidisciplinary Sciences
Vadim V. Varlamov, Larisa D. Pavlova, Olga S. Babushkina
Summary: This paper discusses the group theoretical description of the periodic system of elements within the Rumer-Fet model. The concept of a single quantum system is introduced, with the generating core being an abstract C*-algebra. It is shown that the implementation of operator algebra depends on the structure of the generators of the fundamental symmetry group attached to the energy operator. The paper also introduces a mass formula for the main multiplet of the Rumer-Fet group and calculates the masses of elements in the Seaborg table.
Article
Physics, Applied
Marko Simic, Christian Hill, Ulrich Hohenester
Summary: Optofluidic force induction (OF2i) is an optical nanoparticle characterization scheme that enables real-time optical counting with single-particle sensitivity and high throughput. In a recent paper, we demonstrated the working principle of OF2i for standardized polystyrene nanoparticles and developed a theoretical model to analyze experimental data. This paper provides a detailed account of the model ingredients, including the full working equations, additional justification for the assumptions underlying OF2i, and discusses future directions for further developments and research.
PHYSICAL REVIEW APPLIED
(2023)
Article
Physics, Applied
Urska Trstenjak, Nina Daneu, Iegor Rafalovskyi, Jamal Belhadi, Damjan Vengust, Jiri Hlinka, Matjaz Spreitzer
Summary: Understanding the relationship between the structural characteristics and functional properties of complex relaxor ferroelectric thin films is crucial for designing high-performance materials. This study analyzed the structure of epitaxial relaxed pulsed-laser-deposited PMN-xPT thin films and revealed the preference of the tetragonal-like ferroelectric phase with polarization perpendicular to the film. The results were supported by electromechanical property measurements, showing a locally non-centrosymmetric structure.
APPLIED PHYSICS LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Yusuke Shigeeda, Akira Nagaoka, Kenji Yoshino, Kensuke Nishioka
Summary: The growth mechanism and thermoelectric properties of ZnSnSb2 were investigated, with off-stoichiometric ZnSnSb2 reaching higher TE figure of merit at 573 K due to enhanced phonon scattering.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Materials Science, Multidisciplinary
Adebayo A. Adeleke, Erin R. Johnson
Summary: The addition of a London dispersion correction is necessary for an accurate description of noncovalent interactions. This study examines the ability of dispersion-corrected density functionals to describe the equations of state and predict phase-transition pressures for elemental metals and intermetallic compounds under high pressure. The results highlight the importance of London dispersion physics in the bulk metal description.
Article
Chemistry, Physical
Chengzhen Sun, Kailin Luo, Runfeng Zhou, Bofeng Bai
Summary: The theoretical model accurately predicts the surface molecular permeation through two-dimensional graphene nanopores, especially for strongly adsorbed molecules. It is competent in describing both the overall permeation flux and detailed density distribution.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Celina Sikorska, Nicola Gaston
Summary: The introduction of bimetallic superalkali cations in place of Cs+ cations in lead halide perovskite results in a decrease in bandgap, making MgLi-PbBr3 and MgNa-PbBr3 promising candidates for high-efficiency solar cells within the optimal bandgap range.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Physics, Multidisciplinary
H. Yakut, E. Tabar, E. Kemah, G. Hosgor
Summary: This study presents the descriptive characteristics of electric dipole (E1) excitations in the Np-237 nucleus using the TGI-QPNM model, achieving 97% accuracy and showing satisfactory agreement with experimental data.
Article
Engineering, Mechanical
Hugo C. Biscaia, Marta S. Carvalho, Ana P. Martins, Rui Micaelo
Summary: In this study, an analytical solution is proposed to describe the interfacial debonding process between a circular or tubular bonded transition between two materials, and the Finite Element Method (FEM) is used for validation. The results show that the numerical simulations closely match the analytical solutions.
ENGINEERING FAILURE ANALYSIS
(2022)
Article
Geochemistry & Geophysics
Stuart Murray Cameron
Summary: This paper derives expressions for the mean error and error variance of particle image velocimetry (PIV) for iterative deformation method algorithms. These analytical expressions explicitly consider factors such as displacement, displacement gradients, particle image diameter, image noise, etc., and show good agreement with errors estimated using synthetic image sets.
Article
Construction & Building Technology
Shijie Xie, Hang Lin, Hongyu Duan, Yifan Chen
Summary: The shear constitutive model plays a crucial role in understanding the interface shear deformation mechanism. This research introduces five statistical distributions to describe interface damage evolution and develops corresponding statistical constitutive models. The validation results show that the Mitscherlich model has the lowest prediction accuracy, while the Weibull model performs the best. The Morgan-Mercer-Flodin (MMF) model outperforms other models in laboratory tests according to the Akaike information criterion, making it suitable for comprehensive analysis of interface shear deformation.
CONSTRUCTION AND BUILDING MATERIALS
(2023)
Article
Biochemistry & Molecular Biology
Tim Hansen, Tatiana Bezriadina, Daria Popova-Gorelova
Summary: Frenkel excitons are responsible for light energy transport in molecular systems. Attosecond X-ray pulses can probe the coherent electronic processes during Frenkel-exciton transport. They provide atomic-level sensitivity to reveal the degree of delocalization in coherent exciton transfer dynamics.
