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All-electron basis se.s.f.r H to Xe specific for ZORA calculations:Applications in atoms and molecules

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Chinese Physics B 2024年第8期33卷 238-246页

作者： C.s.Gomes f.e.Jorge A.Canal Neto Departamento de fisica Universidade Federal do Espirito Santo29075-910 VitoriaESBrazil Departamento de fisica Instituto de Ciencias Exatas e BiologicasUniversidade Federal de Ouro Preto Campus Universitario Morro do Cruzeiro35402-136 Ouro PretoMGBrazil

A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed to be used in conjunction with the ZORA *** set was augmented with diffuse functions to describe electrons farther away from the nuclei *** the ZORA-CCsD(T)/QZP-ZORA theoretical model,atomic ionization energies and bond lengths,harmonic vibrational frequencies,and atomization energies of some molecules were *** addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular *** atomization energies,a similar observation emerges when considering spin-orbit *** the augmented QZP-ZORA set,static mean dipole polarizabilities of a set of atoms were calculated and compared with previously published recommended and experimental *** evaluations of the ZORA and Douglas–Kroll–Hess Hamiltonians were made for each property studied.

关键词： QZP-ZORA and AQZP-ZORA basis sets elements from H to Xe CCsD(T)method atomic and molecular properties

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synthesis of coral-like structures of Pr-Yb co-doped YIG: structural,optical, magnetic and antimicrobial properties

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Journal of Rare earths 2024年第3期42卷 543-554,I0004页

作者： A.fernandez francisca P.Araujo Y.Guerra s.Castro-Lopes J.Matilla-Arias Idglan s.de Lima edson C.silva-filho Josy A.Osajima f.Guerrero R.Pena-Garcia federal University of Piau Graduate Program in Materials Science and EngineeringTeresinaPIBrazil federal Rural University of Pernambuco Academic Unit of Cabo de Santo AgostinhoCabo de Santo AgostinhoPEBrazil federal University of Piaui Department of PhysicTeresinaPBrazil federal University of Pernambuco Graduate Program in Materials ScienceRecifePEBrazil University of Granma Departmentof Basic Sciences and Applied InformaticsFaculty of Technical SciencesBayamoCuba federal University of Amazonas Department of PhysicManausAMBrazil federal University of Pernambuco Department of PhysicRecifePEBrazil

Coral-like structures of the Y_(3-x)Pr_(x)fe_(5-y)Yb_(y)O_(12),(0.00 ≤ x ≤ 0.04, 0.00 ≤ y ≤ 0.02) compound were synthesized using the sol-gel method. structural investigation certified the YIG cubic crystal structure formation, without any secondary phase. It is shown that, the relatively large ionic radius of the dopant cations results in an expansion of the lattice parameter, variations in the Iona-O-Iondangle, Iona-O,Iond-O and Ionc-O bond distances and decrease in the average crystallite size. fourier transform infrared(fTIR) and Raman measurements are essential to testify the single-phase formation of YIG crystal structure and are observed changes in the stretching and vibrational modes, respectively. The morphological study, energy dispersive spectroscopy(eDs) spectra and textural properties show corallike structures, peaks associated with Pr^(3+) and Yb^(3+) atoms and the effect of dopants on surface area,diameter, and pore volume, respectively. The optical analysis from diffuse reflectance spectra witnessed an increase in the optical gap band, a decrease in Urbach energy and blue shift in the charge transfer,correlated with the expansion of the unit cell due to the dopant's insertion in the YIG structure. A typical ferrimagnetic behavior is exhibited by the Y_(3-x)Pr_(x)fe_(5-y)Yb_(y)O_(12)compound. The saturation magnetization(M_(s)), cubic anisotropy constant(K_(1)) and coercive field(H_(c)) increase with the Pr^(3+)cations content, as consequence of their magnetic nature and distribution around of fe^(3+)ions due to the coexistence with the Yb^(3+). finally, for the first time, antibacterial tests by mean of the direct contact method were performed for YIG co-doped with Pr^(3+)and Yb^(3+)and it is shown that, relatively high dosages of Pr^(3+) cations favored the activity against s. aureus, therefore, a new biological property for YIG doped with rare earths is presented.

关键词： Yttrium iron garnet(YIG) Coral-like structures Rare earths Band gap energy Magnetic properties Antimicrobial properties

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The effects of local variations in conditions on carbon storage and release in the continental mantle

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National science Review 2024年第6期11卷 22-36页

作者： stephen f.foley Chunfei Chen Dorrit e.Jacob school of Natural sciences Macquarie University Research school of earth sciences Australian National University state Key Laboratory of Geological Processes and Mineral Resources School of Earth Sciences China University of Geosciences

Recent advances indicate that the amount of carbon released by gradual degassing from the mantle needs to be revised upwards, whereas the carbon supplied by plumes may have been overestimated in the *** in rock types and oxidation state may be very local and exert strong influences on carbon storage and release mechanisms. Deep subduction may be prevented by diapirism in thick sedimentary packages,whereas carbonates in thinner sequences may be subducted. Carbonates stored in the mantle transition zone will melt when they heat up, recognized by coupled stable isotope systems(e.g. Mg, Zn, Ca). There is no single ‘mantle oxygen fugacity’, particularly in the thermal boundary layer(TBL) and lowermost lithosphere, where very local mixtures of rock types coexist. Carbonate-rich melts from either subduction or melting of the uppermost asthenosphere trap carbon by redox freezing or as carbonate-rich dykes in this zone. Deeply derived, reduced melts may form further diamond reservoirs, recognized as polycrystalline diamonds associated with websteritic silicate minerals. Carbon is released by either edge-driven convection,which tears sections of the TBL and lower lithosphere down so that they melt by a mixture of heating and oxidation, or by lateral advection of solids beneath rifts. Both mechanisms operate at steps in lithosphere thickness and result in carbonate-rich melts, explaining the spatial association of craton edges and carbonate-rich magmatism. High-pressure experiments on individual rock types, and increasingly on reactions between rocks and melts, are fine-tuning our understanding of processes and turning up unexpected results that are not seen in studies of single rocks. future research should concentrate on elucidating local variations and integrating these with the interpretation of geophysical signals. Global concepts such as average sediment compositions and a uniform mantle oxidation state are not appropriate for small-scale processes; an increa

关键词： lithospheric mantle carbonate melts deep carbon cycle craton destruction continental rifts

Thermo-kinetic characteristics on stabilizing hetero-phase interface of metal matrix composites by crystal plasticity finite element method

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Journal of Materials science & Technology 2024年第2期169卷 53-67页

作者： Y.B.Zhang s.J.song f.Liu state Key Laboratory of solidification Processing Northwestern Polytechnical UniversityXi’an 710072China Analytical&Testing Center Northwestern Polytechnical UniversityXi’an 710072China

Using dislocation-based constitutive modeling in three-dimension crystal plasticity finite element(3D CPfe)simulations,co-deformation and instability of hetero-phase interface in different material systems were herein studied for polycrystalline metal matrix composites(MMCs).Local stress and strain fields in two types of 3layer MMCs such as fcc/fcc Cu-Ag and fcc/bcc Cu-Nb have been predicted under simple compressive ***,more severe strain-induced interface instability can be observed in the fcc/bcc systems than in the fcc/fcc systems upon refining to metallic nanolayered composites(MNCs).By detailed analysis of stress and strain localization,it has been demonstrated that the interface instability is always accompanied by high-stress concentration,i.e.,thermodynamic characteristics,or high strain prevention i.e.,kinetic characteristics,at the hetero-phase *** then follows that the thermodynamic driving forceG and the kinetic energy barrier Q during dislocation and shear banding can be adopted to classify the deformation modes,following the so-called thermo-kinetic *** by inserting a high density of high-energy interfaces into the Cu-Nb composites,such thermo-kinetic integration at the hetero-phase interface allows a successful establishment of MMCs with the high△G-high Q deformation mode,which ensures high hardening and uniform strain distri-bution,thus efficiently suppressing the shear band,stabilizing the hetero-phase interface,and obtaining an exceptional combination in strength and *** hetero-phase interface chosen by a couple of thermodynamics and kinetics can be defined as breaking the thermo-kinetic correlation and has been proposed for artificially designing MNCs.

关键词： Thermodynamics and kinetics Physics-based constitutive modeling Hetero-phase interface Crystal plasticity finite element

Chromomagnetic dipole moments of light quarks in the bestest little Higgs model

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Chinese Physics C 2024年第10期48卷 125-136页

作者： T.Cisneros-Pérez e.Cruz-Albaro A.Y.Ojeda-Castañeda s.e.solís-Núñez Unidad Académica de Ciencias Químicas Universidad Autónoma de ZacatecasApartado Postal C-58598060 ZacatecasMexico facultad de física Universidad Autónoma de ZacatecasApartado Postal C-58098060 ZacatecasMexico

In this study,we investigated the anomalous Chromomagnetic Dipole Moment(CMDM),denoted as μ_(q)^(BLHM),of light quarks q=(u,c,d,s,b) within the framework of the Bestest Little Higgs Model(BLHM)as an extension of the standard Model(sM).Our investigation encompassed novel interactions among the light quarks,heavy quark B,and heavy bosons (W'^(±),H^(±),φ^(±),η^(±))incorporating the extended Cabibbo-Kobayashi-Maskawa(CKM)matrix characteristic of the *** thoroughly explored the permissible parameter space,yielding a spectrum of CMDM values ranging from 10^(-10) to 10^(-3).

关键词： beyond standard model flavor physics chromomagnetic dipole light quarks

Adsorption of yttrium(Y^(3+)) and concentration of rare earth elements from phosphogypsum using chitin and chitin aerogel

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Journal of Rare earths 2024年第4期42卷 775-782页

作者： Glaydson s.dos Reis Diana Pinto sabrina f.Lütke eder C.Lima Luis f.O.silva Irineu A.s.De Brum Guilherme L.Dotto Department of forest Biomaterials and Technology Biomass Technology Centre Swedish University of Agricultural SciencesUmeaE13Swedn Universidad De La Costa Calle 58#55-66080002BarranquillaAtlanticoColombia Research Group on Adsorptive and Catalytic Process engineering(eNGePAC) Federal University of Santa MariaAv.Roraima100079705900Santa MariaRSBrazil Institute of Chemistry Federal University of Rio Grande do Sul90040060Porto AlegreBrazil

Chitin powder and chitin-aerogel were prepared from shrimp wastes and used to uptake Y^(3+)from aqueous solutions and concentrate this rare earth element from phosphogypsum(PG).Chitin aerogel displays a specific surface area of 945 m^(2)/g,while chitin powder is 3.6 m^(2)/g,which largely influences its adsorption *** the adsorption in synthetic solutions,the effect of pH on Y^(3+)removal is strong for chitin powder *** contrast,no big pH influence was detected for chitin *** interactions and chelation can highlight the proposed mechanism of Y^(3+)on chitin adsorbents for the powder and ***,in addition to these interactions,pore filling/pore diffusion is the main mechanism of Y^(3+)removal in the chitin *** aerogel is efficient in concentrating 8 times the Y^(3+)from PG,a very complex *** complex chitin aerogel-Y^(3+)can be a secondary source of rare earth elements for other applications.

关键词： Rare earths sustainable material Chitin powder Chitin porous aerogel Yttrium adsorption and recovery

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enhancing high-temperature oxidation resistance(at 1000 °C) of nickel superalloy obtained by laser powder bed fusion via reactive electric spark treatment

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Transactions of Nonferrous Metals society of China 2024年

作者： s.K.MUKANOV M.I.PeTRZHIK A.e.KUDRYAsHOV e.A.NAUMOVA f.A.BAsKOV P.A.LOGINOV e.A.LeVAsHOV National University of science and Technology MIsIs

The high-temperature oxidation resistance of the nickel superalloy grown by the Laser Powder Bed fusion (LPBf) has been significantly increased as a result of in-situ formation of a thermal barrier layer (α-Al2O3+ CaMoO4) during oxidative annealing of surface layers modified by electric spark treatment (esT). The reactive esT of the LPBf-built items based on nickel eP741NP alloy was carried out with low-melting Al-12%si， Al-6%Ca-0.6%si and Al-7%Ca-1%Mn electrodes. It was found that at esT done by Al-7%Ca-1%Mn electrode an intermetallic (β-NiAl + γ’-Ni3Al) 15 microns thick layer reinforced by spherical oxide (CaMe)O nanoparticles was formed. formation of that structure increases the wear resistance of LPBf nickel superalloy by 4.5 times. further oxidative annealing at 1000 °C lead to a formation of continuous two-layered coating with an inner layer of α-Al2O3and an outer layer of CaMoO4， which together act as an effective barrier preventing the diffusion of oxygen into the volume of the superalloy.

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Comparisons of oxbow lake fish assemblages in relation to bigheaded carp establishment in the lower White River, Arkansas

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ecological Processes 2024年第1期13卷 188-205页

作者： Michael A.eggleton Cody J.salzmann Joseph e.Kaiser shannon C.f.smith Department of Aquaculture and fisheries University of Arkansas at Pine Bluff Arkansas Game and fish Commission Virginia Institute of Marine science

Background since the late 1990s, bigheaded carps(largely silver carp [Hypophthalmichthys molitrix] but also bighead carp [H. nobilis]) have established throughout the lower Mississippi River basin. Using previously studied oxbow lakes in the lower White River basin, Arkansas, we compared current(2017, “post-carp” establishment) fish assemblages to historical(2002, “pre-carp” establishment) fish assemblages. fish assemblages were comprehensively assessed using multiple gears, including boat electrofishing, mini-fyke nets, and experimental small-mesh gill *** T-tests suggested that fish assemblage indices of richness, diversity, evenness, and dominance were often greater(P e post-carp period as reflected by boat electrofishing and experimental gill nets. However, all indices were generally similar(P > 0.05) between the pre-carp and post-carp period with fish assemblages depicted using mini-fyke nets. Nonmetric multidimensional scaling analyses indicated that fish assemblages differed structurally between pre-carp and post-carp periods. Assemblage differences were linked to both small and large abundance changes for more than 20 species. Abundances of gizzard shad(Dorosoma cepedianum), emerald shiner(Notropis atherinoides), pugnose minnow(Opsopoeodus emiliae), crappies(Pomoxis spp.), bluegill(Lepomis macrochirus), orangespotted sunfish(L. humilis), and yellow bass(Morone mississippiensis) declined between the pre-carp and postcarp periods. Conversely, abundances of weed shiner(N. texanus), pallid shiner(Hybopsis amnis), longear sunfish(L. megalotis), buffalofishes(Ictiobus spp.), and gars(Lepisosteus spp.) generally increased during the same *** Although not possible to conclude assemblage shifts were entirely related to bigheaded carps due to the absence of an appropriate reference system where carps did not establish, the wide establishment of these carps is one of the most pervasive changes to have occurred in the lower White

关键词： Bigheaded carp silver carp Aquatic nuisance species fish assemblage Oxbow lake Large river

Towards efficient strain engineering of 2D materials:A four-points bending approach for compressive strain

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Nano Research 2024年第6期17卷 5317-5325页

作者： Hao Li félix Carrascoso Ana Borrás Gloria P.Moreno francisco J.Aparicio Ángel Barranco Andrés Castellanos Gómez Campus de Cantoblanco Instituto de Ciencia de Materiales de MadridC.Sor Juana Inés de la Cruz328049 MadridSpain Nanotechnology on surfaces and Plasma Lab Instituto de Ciencia de Materiales de Sevilla(CSIC-Universidad de Sevilla).C/Americo Vespucio 49E-41092 SevilleSpain Departamento de física Aplicada I Escuela Politécnica SuperiorUniversidad de Sevillac/Virgen deÁfrica 7E-41011 SevilleSpain

strain engineering,as a powerful strategy to tune the optical and electrical properties of two-dimensional(2D)materials by deforming their crystal lattice,has attracted significant interest in recent years.2D materials can sustain ultra-high strains,even up to 10%,due to the lack of dangling bonds on their surface,making them ideal brittle *** remarkable mechanical resilience,together with a strong strain-tunable band structure,endows 2D materials with a broad optical and electrical response upon ***,strain engineering based on 2D materials is restricted by their nanoscale and strain quantification *** this study,we have modified a homebuilt three-points bending apparatus to transform it into a four-points bending apparatus that allows for the application of both compressive and tensile strains on 2D *** approach allows for the efficient and reproducible construction of a strain system and minimizes the buckling effect caused by the van der Waals interaction by adamantane encapsulation *** results demonstrate the feasibility of introducing compressive strain on 2D materials and the potential for tuning their optical and physical properties through this approach.

关键词： uniaxial compressive strain polymer encapsulation differential reflectance spectroscopy exciton tunability