A nonlinear thermodynamic theory is developed for the strain-mediated direct magnetoelectric (ME) effect displayed by ferroelectric-ferromagnetic nanostructures. This effect results from transmission of magnetic-field-induced deformations of a thick ferromagnetic substrate to a thin ferroelectric overlayer, where the polarization changes due to lattice strains. The strain-dependent polarization and permittivity of an epitaxial nanolayer (few tens of nm thick) are calculated using the thermodynamic theory of single-domain ferroelectric films. The substrate magnetostrictive deformations are described phenomenologically, taking into account their nonlinear variation with magnetic field. The calculations show that ME polarization and voltage coefficients strongly depend on the initial strain state of the film. For BaTiO(3) and PbTiO(3) films deposited on Co(0.8)Zn(0.2)Fe(2)O(4), the out-of-plane polarization and related ME coefficients are calculated numerically as a function of magnetic field parallel to the interface. For films stabilized in the monoclinic phase, this transverse ME response depends on the orientation of magnetic field relative to their in-plane crystallographic axes. The longitudinal ME coefficient is also evaluated and, for a substrate geometry minimizing the demagnetizing field, predicted to be comparable to the transverse one. For BaTiO(3) and PbTiO(3) films deposited on Terfenol-D, the calculations yield high ME polarization coefficients approximately 10(-7) s m(-1) and giant ME voltage coefficients approximately 50 V cm(-1) Oe(-1).
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http://dx.doi.org/10.1088/0957-4484/21/26/265701 | DOI Listing |
Chem Sci
January 2025
Chemical Sciences Division, Oak Ridge National Laboratory Oak Ridge TN 37830 USA
The successful design and deployment of next-generation nuclear technologies heavily rely on thermodynamic data for relevant molten salt systems. However, the lack of accurate force fields and efficient methods has limited the quality of thermodynamic predictions from atomistic simulations. Here we propose an efficient free energy framework for computing chemical potentials, which is the central free energy quantity behind many thermodynamic properties.
View Article and Find Full Text PDFACS Phys Chem Au
January 2025
University of Duisburg-Essen, Faculty of Chemistry, Theoretical Catalysis and Electrochemistry, Universitätsstraße 5, Essen 45141, Germany.
The direct conversion of dinitrogen to nitrate is a dream reaction to combine the Haber-Bosch and Ostwald processes as well as steam reforming using electrochemistry in a single process. Regrettably, the corresponding nitrogen oxidation (NOR) reaction is hampered by a selectivity problem, since the oxygen evolution reaction (OER) is both thermodynamically and kinetically favored in the same potential range. This opens the search for the identification of active and selective NOR catalysts to enable nitrate production under anodic reaction conditions.
View Article and Find Full Text PDFChemistry
January 2025
university of science and technology of china, School of Nuclear Science and Technology, China, 230029, HEFEI, CHINA.
The final outcomes of supramolecular assembly are determined by the pathways and the formation of intermediates during the assembly process. We studied pathway complexity involving two consecutive pathways in supramolecular polymerization of naphthalene-diimide (NDI) derivative molecule. Depending on preparation methods anisotropic aggregates of J-type nanorods (Agg I) or more flexible H-type nanofibers (Agg II) are obtained from the identical initial state in solution of methyl cyclohexane (MCH) or MCH/CHCl3 mixtures.
View Article and Find Full Text PDFInt J Biol Macromol
January 2025
Nanjing Institute of Environmental Sciences, Ministry of Ecology and Environment (MEE), Nanjing 210042, China.
To date, it has been regarded as one of the most challenging issues to construct novel adsorbents possessing excellent adsorption performance toward heavy metals including copper ions (Cu(II)). Especially, it is controversy about the structural characteristics of chitosan-based adsorbents adsorbed with Cu(II) ions, which could function as new adsorbents. In this study, we adopt a freeze-drying process to synthesize honeycomb-like chitosan hydrogel beads crosslinked with citric acid (cCHBs), further characterize the microstructures of cCHBs and eventually reveal the thermodynamics equations for the removal of target Cu(II).
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
National Center for Nanoscience and Technology, No. 11 ZhongGuanCun BeiYiTiao, Beijing 100190, China.
The development of highly active and stable cathodes in alkaline solutions is crucial for promoting the commercialization of anion exchange membrane (AEM) electrolyzers, yet it remains a significant challenge. Herein, we synthesized atomically dispersed CoP moieties (CoP-SSC) immobilized on ultrathin carbon nanosheets via a phosphidation exfoliation strategy at medium temperature. The thermodynamic formation process of the Co-P moieties was elucidated using X-ray absorption spectroscopy (XAS) and theoretical calculations.
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