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Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures

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npj Computational Materials 2023年第1期9卷 1137-1149页

作者： jan Očenášek ján minár jorge Alcalá new Technologies research Centre University of West Bohemia in Pilsen30614 PlzeňCzech Republic Department of Materials Science and Metallurgical Engineering InSupETSEIBUniversitat Politècnica de Catalunya08028 BarcelonaSpain

The nexus between classic ferroelectricity and the structure of perovskite materials hinges on the concept of lattice *** the ordered perovskites display short-range displacements of the central cations around their equilibrium points,the lattice disorder dynamically unfolds to generate a myriad of distorted rhombohedral lattices characterized by the hopping of the central cations across*** is discovered that the lattice disorder correlates with the emergence of minimum configuration energypathways for the central cations,resulting in spatially modulated ultrafast polarization nanocluster arrangements that are stabilized by the electric charge defects in the *** high-resolution phonon dispersion analyses encompassing molecular dynamics(MD)and density functional theory(DFT)simulations,we provide unequivocal evidence linking the hopping of central cations to the development of diffuse soft phonon modes observed throughout the phase transitions of the *** massive MD simulations,we unveil the impact of lattice disorder on the structures of domain walls at finite-temperature vis-à-vis collective activation and deactivation of***,our simulations demonstrate the development of hierarchical morphotropic phase boundary(MPB)nanostructures under the combined influence of externally applied pressure and stress relaxation,characterized by sudden emergence of zig-zagged monoclinic arrangements that involve dualshifts of the central *** findings have implications for tailoring MPBs in thin-film structures and for the light-induced mobilization of *** are finally uncovered to the exploration of lattice disorder through gradual shear strain application.

关键词： perovskite lattice ferroelectric

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Soleus arthrogenic muscle inhibition following acute lateral ankle sprain correlates with symptoms and ankle disability but not with postural control

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journal of Sport and Health Science 2024年第4期13卷 559-568,F0003页

作者： Kyung-min Kim joo-Sung Kim Alan r.needle Department of Sport Science Sungkyunkwan UniversitySuwon-si 16419Republic of Korea Department of Health and Human Performance Texas State UniversitySan MarcosTX 78666USA Department of Public Health&Exercise Science Appalachian State UniversityBooneNC 28608USA Department of rehabilitation Science Appalachian State UniversityBooneNC 28608USA

Background:Acute lateral ankle sprains(ALAS)are associated with long-term impairments and instability tied to altered neural *** muscle inhibition(AMI)has been observed in this population;however,relationships with injury-related impairments are unclear,potentially due to the resting,prone position in which AMI is typically *** AMI during bipedal stance may provide a better understanding of this ***:AMI was assessed in 38 young adults(19 ALAS within 72 h of injury:10 males,21.4±2.7 years;19 healthy controls:10 males,21.9±2.2 years;mean±SD)using the Hoffmann reflex(H-reflex)during bipedal *** stimulation was administered to identify the _(max)imal H-reflex(H_(max))and _(max)imal motor response(M_(max))from the soleus,fibularis longus,and tibialis anterior *** primary outcome measure was the H_(max)/M_(max) *** outcomes included acute symptoms(pain and swelling),postural control during bipedal stance,and self-reported ***:no significant group-by-limb interactions were observed for any ***,a significant group main effect was observed in the soleus muscle(F(1,35)=6.82,p=0.013),indicating significantly lower H_(max)/M_(max) ratios following ALAS(0.38±0.20)compared to healthy controls(0.53±0.16).Furthermore,lower H_(max)/M_(max) ratios in the soleus significantly correlated with acute symptoms and self-reported function but not with postural ***:This study supports previous evidence of AMI in patients with ALAS,providing insight into neurophysiologic impacts of musculoskeletal *** results suggest that assessing AMI in a standing position following acute injury may provide valuable insight into how AMI develops and guide potential therapeutic options to curb and offset the formation of joint instability.

关键词： Acute injuries Balance Hoffmann reflex neural excitability Patient-reported outcomes

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new Second-Level-Discrete Zeroing neural network for Solving Dynamic Linear System

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IEEE/CAA journal of Automatica Sinica 2024年第6期11卷 1521-1523页

作者： min Yang School of robotics Hunan UniversityChangsha 410082China

Dear Editor,This letter deals with a new second-level-discretization method with higher precision than the traditional first-level-discretization ***,the traditional discretization method utilizes the first-order time derivative information,and it is termed first-level-discretization *** contrast,the new discretization method not only utilizes the first-order time derivative information,but also makes use of the second-order derivative *** combining the new second-level-discretization method with zeroing neural network(Znn),the second-level-discrete Znn(SLDZnn)model is proposed to solve dynamic(i.e.,time-variant or time-dependent)linear *** experiments and application to angle-of-arrival(AoA)localization show the effectiveness and superiority of the SLDZnn model.

关键词： method derivative utilize

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Comparative analysis of microstructure,mechanical,and corrosion properties of biodegradable Mg-3Y alloy prepared by selective laser melting and spark plasma sintering

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journal of Magnesium and Alloys 2024年第4期12卷 1496-1510页

作者： P.minárik M.Zemková S.Šašek j.Dittrich M.Knapek F.Lukáˇc D.Koutný j.jaroš r.Král Faculty of Mathematics and Physics Charles UniversityKe Karlovu 5Praha 12116Czech Republic research Centre University ofŽilinaUniverzitná8215/1Žilina 01026Slovakia Institute of Plasma Physics of the Czech Academy of Sciences Za Slovankou 1782/318200 Praha 8Czech Republic Institute of Machine and Industrial Design Brno University of TechnologyTechnická2896/2Brno 61669Czech Republic

This work explored possibilities of biodegradable magnesium alloy Mg-3Y preparation by two modern powder metallurgy techniques–spark plasma sintering(SPS)and selective laser melting(SLM).The powder material was consolidated by both methods utilising optimised parameters,which led to very low porosity(∼0.3%)in the SLM material and unmeasurably low porosity in the SPS *** main aim of the study was the thorough microstructure characterisation and interrelation between the microstructure and the functional properties,such as mechanical strength,deformability,and corrosion *** materials showed comparable strength of∼110 MPa in tension and compression and relatively good deformability of∼9%and∼21%for the SLM and SPS materials,*** corrosion resistance of the SPS material in 0.1 M naCl solution was superior to the SLM one and comparable to the conventional extruded *** digital image correlation during loading and the cross-section analysis of the corrosion layers revealed that the residual porosity and large strained grains have the dominant negative effect on the functional properties of the SLM *** the other hand,one of the primary outcomes of this study is that the SPS consolidation method is very effective in the preparation of the W3 biodegradable alloy,resulting in material with convenient mechanical and degradation properties that might find practical applications.

关键词： Magnesium Yttrium Powder metallurgy Microstructure Mechanical strength Corrosion resistance

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Study on viscosity mechanism of caffeine crystallization solutions Author links open overlay panel

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Particuology 2024年第8期91卷 341-350页

作者： Linjing Yu min Su School of Chemical Engineering Hebei University of TechnologyTianjin300130China

The solid-liquid viscous system formed by high viscosity crystallization solution impacts the flow and separation ***,it is very important to study the viscosity mechanism to improve viscosity and regulate crystallization,ensuring a seamless production ***,the viscosity of crystallization solution was taken as the measurement parameter of caffeine as a model *** investigated the viscosity mechanism of caffeine crystallization solutions by combining experiment and *** results indicated that the weak interactions between caffeine and water result in increased viscosity of the caffeine crystallization ***,caffeine crystals possess elongated needle-like shapes,featuring a substantial specific surface ***,there isπ-πstacking occurring between the(200)crystal face and(110)crystal face,effectively fostering coalescence of the crystals towards the radial side of the crystal along its elongated axis,resulting in a more viscous crystallization *** results contribute to comprehending the viscosity mechanism of crystal systems and provide theoretical foundation to enhance engineering efficiency in crystallization.

关键词： Crystallization Caffeine Viscosity mechanism Molecular simulation

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Ligand-controlled niH-catalyzed regiodivergent hydroalkylation of 2-alkenylazaarenes

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Science China Chemistry 2024年第6期67卷 1935-1940页

作者： Ya-Ping Shao Zhuo-min Chi Yong-min Liang State Key Laboratory of Applied Organic Chemistry School of Chemistry and Chemical EngineeringLanzhou UniversityLanzhou730000China

A nickel-hydride(ni H)-catalyzed migratory and nonmigratory hydroalkylation reaction of 2-alkenyl azaarenes with alkyl iodines has been established through strategic modulation of n-or P-donor *** method enables the synthesis of diverseβ-orγ-branched aromatic *** mild regiodivergent protocols exhibit wide substrate scope,excellent functional tolerance,and great reaction yield with remarkable ***,deuterium labeling studies reveal ni H-catalyzed interrupted chain-walking mode as the mechanism behind remotedβ-selective hydroalkylation reaction—an interesting phenomenon mediated through aromatic imine directing groups.

关键词： niH regiodivergent hydroalkylation azaarenes interrupted chain-walking

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Pseudomonotonicity of nonlinear Transformations on Euclidean jordan Algebras

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Acta Mathematicae Applicatae Sinica 2024年第1期40卷 192-204页

作者： Yuan-min Li School of Mathematics and Statistics Xidian UniversityXi’an710071China

In this paper, we have introduced the concepts of pseudomonotonicity properties for nonlinear transformations defined on Euclidean jordan algebras. The implications between this property and other P-properties have been studied. More importantly, we have solved the solvability problem of the nonlinear pseudomonotone complementarity problems over symmetric cones.

关键词： Euclidean jordan algebra nonlinear transformation complementarity problem pseudomonotone

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Design of efficient thermoelectric generators

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Science China Materials 2024年第1期67卷 377-378页

作者： min Liu Yanzhong Pei Interdisciplinary Materials research Center School of Materials Science and EngineeringTongji UniversityShanghai 201804China

Thermoelectricity,which enables direct conversion between heat and electricity,undergoes impressive developments in recent decades,and is particularly promising for recovering low-grade heat ofrrently,only Bi2Te3-based thermoelectric devices are commercialized[3].However,the scarcity of tellurium(Te)(Fig.1a)is the main *** leads to numerous recent efforts on the development of efficient nonBi2Te3 thermoelectrics as potential alternatives,and successful examples(Fig.1b)include Mg3Sb2-alloys[2,3]and MgAgSb[1,2].

关键词： enable efficient electricity

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First-principles calculations to investigate structural,electronic,magnetic,optical and thermodynamic properties of rE_(2)rh_(3)Ge(rE=Pr,Sm)

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journal of rare Earths 2024年第7期42卷 1385-1393,I0007页

作者： A.Ezaier r.Masrour M.Hamedoun j.Kharbach A.rezzouk A.Hourmatallah n.Benzakour K.Bouslykhane Laboratory of Solid Physics Faculty of Sciences Dhar El MehrazSidi Mohamed Ben Abdellah UniversityBP 1796FezMorocco Equipe de Physique du Solide LaboratoiresLIPIEcole Normale SupérieureBensoudaFèsMorocco

In this paper,we analyzed the physical characteristics of the ternary alloys rE_(2)rh_(3)Ge(rE=Pr and Sm)using the first principles calculation based on functional density theory integrated in the Wien2k *** calculated formation energies of Pr_(2)rh_(3)Ge and Sm_(2)rh_(3)Ge are−5.3827 and−5.2782 eV/atom,respectively,showing that these alloys may exist *** results of the band structure and density of states indicate that all of the compounds tested are magnetic metals,and their magnetism is mostly related to the contribution of Pr and Sm *** total magnetic moments of Pr_(2)rh_(3)Ge and Sm_(2)rh_(3)Ge are 4.07245 and 11.16161μB/f.u,*** parameters such as heat capacity at constant pressure,entropy,Debye temperature,lattice volume,compressibility coefficients,and Grüneisen parameter alloys were calculated using the Gibbs algorithm and studied in depth over a large temperature range of 0-900 *** Debye temperature increases with increasing pressure and decreases with decreasing ***,the Debye temperatures calculated at p=0 GPa and T=300 K are equal to be 342 and 322 K for Pr_(2)rh_(3)Ge and Sm_(2)rh_(3)Ge,*** optical characteristics such as the real and imaginary portions of the dielectric function,the absorption coefficient,the energy-loss function,and the refractive index were investigated and discussed in more depth.

关键词： Magnetic metals Functional density theory Density of states Magnetic moment Optical and thermodynamic properties rare earths

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Structural changes in the obese brain

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neural regeneration research 2024年第12期19卷 2561-2562页

作者： Anna r.r.Da Conceicao Marcelo n.n.Vieira Fernanda G.De Felice D’Or Institute for research and Education Rio de JaneiroBrazil Institute of Medical Biochemistry Leopoldo De Meis Federal University of Rio de JaneiroRio de JaneiroBrazil Centre for neuroscience Studies Department of Biomedical and Molecular Sciences&Department of PsychiatryQueen’s UniversityKingstonONCanada

Obesity represents a major global health concern,with widespread growing prevalence and severe consequences for the quality of life and life expectancy of affected individuals and for the economic burden of healthcare systems(Prospective Studies Collaboration,2009).Obesity is a well-established risk factor for a variety of conditions including metabolic,vascula r,and heart diseases,and seve ral types of cancer(Prospective Studies Collaboration,2009).

关键词： diseases consequences prevalence

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