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Field-Induced Polarization Rotation in Order-Disorder (K,Na)NbO-Based Ferroelectrics.
Adv Mater
December 2024
Wuzhen Laboratory, Jiaxing, 314500, P. R. China.
Phase boundary is highly recognized for its capability in engineering various physical properties of ferroelectrics. Here, field-induced polarization rotation is reported in a high-performance (K, Na)NbO-based ferroelectric system at the rhombohedral-tetragonal phase boundary. First, the lattice structure is examined from both macroscopic and local scales, implementing Rietveld refinement and pair distribution function analysis, respectively.
View Article and Find Full Text PDFSpin-bearing molecules as optically addressable platforms for quantum technologies.
Nanophotonics
November 2024
Chimie ParisTech, PSL University, CNRS, Institut de Recherche de Chimie Paris, Paris, France.
Efforts to harness quantum hardware relying on quantum mechanical principles have been steadily progressing. The search for novel material platforms that could spur the progress by providing new functionalities for solving the outstanding technological problems is however still active. Any physical property presenting two distinct energy states that can be found in a long-lived superposition state can serve as a quantum bit (qubit), the basic information processing unit in quantum technologies.
View Article and Find Full Text PDFOutstanding high-temperature capacitive performance in all-organic dielectrics enabled by synergistic optimization of molecular traps and aggregation structures.
Mater Horiz
November 2024
Department of Mechanical and Automation Engineering, The Chinese University of Hong Kong, Shatin, N.T., Hong Kong, 999077, China.
Improving the high-temperature performance of polymer dielectrics is critical for the development of advanced electrical systems. The deterioration of the capacitive performance of polymer dielectrics at high electric fields and elevated temperatures is attributable to the exponentially increased conduction loss. Herein, a synergistic strategy of molecular trap and aggregation structure optimization is developed to suppress the conduction loss of polymer dielectrics.
View Article and Find Full Text PDFHydrogen diffusion on Ni(100): A combined machine-learning, ring polymer molecular dynamics, and kinetic Monte Carlo study.
J Chem Phys
November 2024
Research Center Trustworthy Data Science and Security, Technical University Dortmund, 44227 Dortmund, Germany.
We introduce a methodological framework coupling machine-learning potentials, ring polymer molecular dynamics (RPMD), and kinetic Monte Carlo (kMC) to draw a comprehensive physical picture of the collective diffusion of hydrogen atoms on metal surfaces. For the benchmark case of hydrogen diffusion on a Ni(100) surface, the hydrogen adsorption and diffusion energetics and its dependence on the local coverage is described via a neural-network potential, where the training data are computed via periodic density functional theory (DFT) and include all relevant optimized diffusion and desorption paths, sampled by nudged elastic band optimizations and molecular dynamics simulations. Nuclear quantum effects, being crucial for processes involving hydrogen at low temperatures, are treated by RPMD.
View Article and Find Full Text PDFDynamic cluster field modeling of collective chemotaxis.
Sci Rep
October 2024
School of Mechanical Engineering, Purdue University, 585 Purdue Mall, West Lafayette, 47907, IN, USA.
Article Synopsis
- Collective migration of eukaryotic cells is guided by chemotaxis and plays a crucial role in processes like cancer spread, wound healing, and embryonic development.
- Understanding collective chemotaxis is complex due to cells’ ability to detect tiny gradients of chemoattractants, influenced by their interactions and distribution dynamics.
- The authors introduce a new computational method called Dynamic Cluster Field modeling (DCF) that enables large-scale simulations of cell migration and chemoattractant dynamics, demonstrating its effectiveness against experimental results in various scenarios.
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