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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

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

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

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

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

Collisionless shock acceleration of protons in a plasma slab produced in a gas jet by the collision of two laser-driven hydrodynamic shockwaves

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Matter and Radiation at extremes 2024年第2期9卷 12-25页

作者： J.-R.Marquès L.Lancia P.Loiseau P.forestier-Colleoni M.Tarisien e.Atukpor V.Bagnoud C.Brabetz f.Consoli J.Domange f.Hannachi P.Nicolaï M.salvadori B.Zielbauer LULI CNRSÉcole PolytechniqueCEASorbonne UniversitéInstitut Polytechnique de Paris91128 Palaiseau CedexFrance CeA DAMDIF91297 Arpajon CedexFrance UniversitéParis-saclay CEALMCE91680 Bruyères-le-ChatelFrance CeNBG CNRS-IN2P3Universitéde Bordeaux33175 Gradignan CedexFrance GsI Helmholtzzentrum für schwerionenforschung GmbH Planckstraße 164291 DarmstadtGermany University of Darmstadt Schloßgartenstr.764289 DarmstadtGermany eNeA fusion and Technologies for Nuclear safety Department C.R.FrascatiVia Enrico Fermi 45FrascatiRomeItaly CeLIA Universitéde Bordeaux–CNRS–CEA33405 TalenceFrance UniversitéParis-saclay CEALIDYL91191 Gif-sur-YvetteFrance

We have recently proposed a new technique of plasma tailoring by laser-driven hydrodynamic shockwaves generated on both sides of a gas jet[Marquès et al.,*** 28,023103(2021)].In a continuation of this numerical work,we study experimentally the influence of the tailoring on proton acceleration driven by a high-intensity picosecond laser in three cases:without tailoring,by tailoring only the entrance side of the picosecond laser,and by tailoring both sides of the gas *** tailoring,the acceleration is transverse to the laser axis,with a low-energy exponential spectrum,produced by Coulomb *** the front side of the gas jet is tailored,a forward acceleration appears,which is significantly enhanced when both the front and back sides of the plasma are *** forward acceleration produces higher-energy protons,with a peaked spectrum,and is in good agreement with the mechanism of collisionless shock acceleration(CsA).The spatiotemporal evolution of the plasma profile is characterized by optical shadowgraphy of a probe *** refraction and absorption of this beam are simulated by post-processing 3D hydrodynamic simulations of the plasma *** with the experimental results allows estimation of the thickness and near-critical density of the plasma slab produced by tailoring both sides of the gas *** parameters are in good agreement with those required for CsA.

关键词： acceleration hydrodynamic collision

minisCIDOM: a scintillator-based tomograph for volumetric dose reconstruction of single laser-driven proton bunches

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High Power Laser science and engineering 2024年第2期12卷 41-50页

作者： A.Corvino M.Reimold e.Beyreuther f.-e.Brack f.Kroll J.Pawelke J.D.schilz M.schneider U.schramm M.e.P.Umlandt K.Zeil T.Ziegler J.Metzkes-Ng Helmholtz-Zentrum Dresden–Rossendorf DresdenGermany Technische Universität Dresden DresdenGermany OncoRay–National Center for Radiation Research in Oncology Faculty of Medicine and University Hospital Carl Gustav CarusTUD Dresden University of TechnologyHelmholtz-Zentrum Dresden–RossendorfDresdenGermany Current affiliation:Institut Curie UniversitéPSLCNRS UMR3347OrsayFrance Current affiliation:Universitätsklinikum freiburg FreiburgGermany

Laser plasma accelerators(LPAs)enable the generation of intense and short proton bunches on a micrometre scale,thus offering new experimental capabilities to research fields such as ultra-high dose rate radiobiology or material *** spectrally broadband,laser-accelerated proton bunches allow for tailored volumetric dose deposition in a sample via single bunches to excite or probe specific sample *** rising number of such experiments indicates a need for diagnostics providing spatially resolved characterization of dose distributions with volumes of approximately 1 cm^(3) for single proton bunches to allow for fast online *** we present the scintillator-based minisCIDOM detector for online single-bunch tomographic reconstruction of dose distributions in volumes of up to approximately 1 cm^(3).The detector achieves a spatial resolution below 500μm and a sensitivity of 100 *** detector performance is tested at a proton therapy cyclotron and an LPA proton *** experiments’primary focus is the characterization of the scintillator’s ionization quenching behaviour.

关键词： beam monitoring detectors laser-driven proton beams scintillator-based diagnostics ultra-high dose rate

Collective coherent emission of electrons in strong laser fields and perspective for hard x-ray lasers

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Matter and Radiation at extremes 2024年第2期9卷 1-3页

作者： e.G.Gelfer A.M.fedotov O.Klimo s.Weber extreme Light Infrastructure eRIC ELI Beamlines Facility25241 Dolní BřežanyCzech Republic HiLAse Centre Institute of Physics of the Czech Academy of Sciences25241 Dolní BřežanyCzech Republic National Research Nuclear University MePhI Moscow 115409Russia fNsPe Czech Technical University in Prague11519 PragueCzech Republic

Coherent motion of particles in a plasma can imprint itself on *** recent advent of high-power lasers—allowing the nonlinear inverse Compton-scattering regime to be reached—has opened the possibility of looking at collective effects in laser–plasma *** certain conditions,the collective interaction of many electrons with a laser pulse can generate coherent radiation in the hard x-ray *** perspective paper explains the limitations under which such a regime might be attained.

关键词： laser scattering coherent