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Microstructure and magnetocaloric properties of melt-extracted SmGdDyCoAl high-entropy amorphous microwires

Rare Metals 2024年第3期43卷 1234-1242页

作者： Shi-Jie Wei Hong-Xian Shen Lun-Yong Zhang Lin Luo Xin-Xing Tang Jian-Fei Sun Xiao-Qing Li School of Materials Science and Engineering Harbin Institute of TechnologyHarbin150001China Applied Materials Physics Department of Materials Science and EngineeringKTH-Royal Institute of Technology10044StockholmSweden

This paper presents a systematic investigation of the microstructure and magnetocaloric properties of melt-extracted Sm_(20)Gd_(20)Dy_(20)Co_(20)Al_(20)high-entropy *** fabricated wires exhibited an amorphous structure,and the temperature interval of the undercooled liquid AT was 45 *** microwires underwent a second-order magnetic transition from a ferromagnetic to a paramagnetic state near the Curie temperature(T_(C)=52 K),The maximum magnetic entropy change(-ΔS_M^(max)),the relative cooling power and the refrigeration capacity reached 6.34 J·kg^(-1)·K^(-1).422.09 J·kg^(-1)and 332.94 J·kg^(-1),respectively,under a magnetic field change of 5 *** addition,the temperature-averaged entropy changes with two temperature lifts(3 and 10 K)were 6.32 and 6.27 J·kg^(-1)·K^(-1),*** good magnetocalorie performance highlights the significant potential for the Sm_(20)Gd_(20)Dy_(20)Co_(20)Al_(20)microwires to be used as magnetic refrigerant materials in low-temperature region *** work will serve as a valuable reference for future investigations on low-temperature high-entropy magnetocaloric materials.

关键词： Melt-extraction High-entropy amorphous microwires Magnetocaloric effect Magnetic refrigeration

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Successive magnetic transitions and magnetocaloric performances in RE3Co2Ge4（RE=Gd,Tb and Dy） compounds

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Journal of Rare Earths 2025年第6期43卷 1220-1227页

作者： Guorui Xiao Baowen Wang Tonghan Yang Qian Zhao Wuzhang Yang Zhi Ren Hai-Feng Li Yongqing Cai Shen Lai Institute of Applied Physics and Materials Engineering University of Macau Guangxi Key Laboratory of Advanced Structural Materials and Carbon Neutralization School of Materials and EnvironmentGuangxi Minzu University Department of Physics School of ScienceWestlake University

The rare earth（RE）-transition metal（TM） based compounds have emerged as one of the best candidates for the application in eco-friendly and effective cooling technology due to their outstanding cryogenic magnetocaloric *** this work,three RE-TM germanides RE3Co2Ge4（RE=Gd,Tb and Dy） were synthesized and characterized,aiming to investigating their structural,magnetic and magnetocaloric *** compounds crystallize in the Tb3Co2Ge4-type monoclinic structure（space group C2/m,Z=2）.Two successive ferromagnetic transitions are observed with TCof 31 and135 K for Gd3Co2Ge4,ferromagnetic and spin reorientation transitions are observed with TCof 24 K and TSof 19 K for Dy3Co2Ge4,all of which are second *** contrast,Tb3Co2Ge4exhibits a second order antiferromagnetic transition with TNof 36 K,accompanied with a spin reorientation transition with TSof 17 ***,the ferromagnetic ground state for Gd3Co2Ge4is also confirmed by the first-principles *** cryogenic magnetocaloric performances are observed in these *** determined maximum magnetic entropy change(-ΔSMmax) under a magnetic field change（ΔH） of 0-7 T are 10.7,5.3 and 11.6 J/（kg·K） for Gd3Co2Ge4,Tb3Co2Ge4and Dy3Co2Ge4,*** results suggest that Gd3Co2Ge4and Dy3Co2Ge4compounds are attractive candidates for cryogenic magnetic refrigeration applications.

关键词： Crystal structure Magnetic refrigeration Magnetic transition Magnetocaloric effect Rare earths RE3Co2Ge4 compounds

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Unveiling spin magnetic effect of TM doped SnS_(2) nanosheet with enhanced hydrogen evolution reaction

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Journal of Energy Chemistry 2024年第12期99卷 636-644页

作者： Ruixin Xu Tianzhao Lin Shiqian Cao Tingting Bo Yanyu Liu Wei Zhou Department of Applied Physics Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing TechnologySchool of ScienceTianjin UniversityTianjin 300072China College of Physics and Materials Science Tianjin Normal UniversityTianjin 300387China

Photoelectrochemical hydrogen evolution reaction(HER)is taken into account as an alternative to effective hydrogen production,emphasizing the importance of *** magnetism of catalysts could modulate the adsorption of the H atom and further enhance the HER ***,doping the double transition metal atoms on SnS_(2) nanosheet(TM_(2)@SnS_(2))to form the efficient magnetic catalyst is proposed to explore the spin magnetic effect on the HER *** performing first-principles calculations,nonmagnetic V_(2)@SnS_(2) is proved to be the candidate of the HER catalyst;nevertheless,the HER activities of antiferromagnetic and ferromagnetic V_(2)@SnS_(2) are relatively inferior due to the spin-induced charge ***,machine learning analysis shows the absolute importance of the electronic structure of TM dopants and surrounding S ligands,and the HER activity could be predicted by the modified band centers of S-3p_(z) and ***,the proof-of-concept experiment has substantiated the above theoretical predictions by significantly increasing liner sweep voltammetry and photocurrent with applied magnetic *** work provides a new avenue for uncovering the spin catalytic mechanism and the exploration and design of efficient HER catalysts.

关键词： Density functional theory Hydrogen evolution reaction Tin sulfide Transition metal doping Machine learning

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Triple-function Mn regulation of NiFe(oxy)hydroxide for oxygen evolution reaction

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材料科学技术（英文版） 2025年第4期207卷 1-9页

作者： Hui Wan Meng-Yuan Xie Bo Li Jian-Hang Nie Tao Huang Lei Li Jing-Hui Shi Ming-Hua Xian Jia-Rong Huang Wangyu Hu Gui-Fang Huang Fei Gao Wei-Qing Huang Department of Applied Physics School of Physics and ElectronicsHunan UniversityChangsha 410082China School of Materials and Environmental Engineering Changsha UniversityChangsha 410082China Department of Applied Physics School of Physics and ElectronicsHunan UniversityChangsha 410082China College of Materials Science and Engineering Hunan UniversityChangsha 410082China Department of Nuclear Engineering and Radiological Sciences University of MichiganAnn ArborMI 48109USA

Transition metal(oxy)hydroxides are potential oxygen evolution reaction(OER)electrocatalysts;however,simultaneously modulating multiple factors to enhance their performance is a grand ***,we report an incorporating heteroatom strategy via one-step hydrothermal approach to adjust more than one factor of Mn-doped NiFe(oxy)hydroxide(Mn-NiFeOOH/LDH)*** doping regulates heterojunction morphology(reducing nanoparticles and becoming thinner and denser nanosheets),Ni/Fe ratio and valence states(Ni2+,Ni3+,and Ni3+Δ)of Ni *** former could effectively increase surface active sites,and the latter two reduce the content of Fe in the Mnx-NiFeOOH/LDH heterojunction,en-abling more Ni2+convert to Ni3+/3+Δ that have higher intrinsic OER *** a result,the first-rank Mn-NiFeOOH/LDH with ultra-low overpotential of 185 mV@20 mA cm-2 and 296 mV@500 mA cm-2,and the improved OER performance are outdo to those of commercial RuO2 catalyst for ***,the Mn-NiFeOOH/LDH affords the earliest initial potential(1.392 V ***),corresponds to a recorded low overpotential(162 mV).Based on the density functional theory(DFT),Mn dopants can alter intermedi-ate adsorption energy and effectively decrease·OOH's energy *** research exhibits a feasible strategy to design low cost electrocatalysts and provide new possibilities for future industrialization.

关键词： Electrocatalysts Triple-function Heteroatoms adjusting DFT Oxygen evolution reaction

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Enhancing efficiency and stability of inverted perovskite solar cells through synergistic suppression of multiple defects via poly(ionic liquid)-buried interface modification

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材料科学技术（英文版） 2025年第9期212卷 281-288页

作者： Yijun Bai Tong Wang Jiabao Yang Xingyu Pu Bingxiu Xue Hui Chen Xilai He Guangpeng Feng Shiyao Jia Jianbo Yin Qi Cao Xuanhua Li State Key Laboratory of Solidification Processing Center for Nano Energy MaterialsSchool of Materials Science and EngineeringNorthwestern Polytechnical UniversityXi'an 710072China Smart Materials Laboratory Department of Applied PhysicsSchool of Physical Science and TechnologyNorthwestern Polytechnical UniversityXi'an 710072China

The stability of perovskite solar cells(PSCs)is adversely affected by nonradiative recombination resulting from buried interface ***,we synthesize a polyionic liquid,poly(p-vinylbenzyl trimethylam-monium hexafluorophosphate)(PTA),and introduce it into the buried interface of *** quaternary ammonium cation(N(-CH3)3+)in PTA can fill the vacancies of organic cations within the perovskite structure and reduce shallow energy level ***,the hexafluorophosphate(PF6-)in PTA forms a Lewis acid-base interaction with Pb2+in the perovskite layer,effectively passivating deep en-ergy level ***,hydrogen bonding can be established between organic cations and the PF6-anion,preventing the formation of shallow energy level *** this synergistic mecha-nism,the deep and shallow energy level defects are effectively mitigated,resulting in improved device *** a result,the resulting treated inverted PSC exhibits an impressive power conversion ef-ficiency(PCE)of 24.72％.Notably,the PTA-treated PSCs exhibit remarkable stability,with 88.5％of the original PCE retained after undergoing heat aging at 85 ℃ for 1078 h,and 89.1％of the initial PCE main-tained following continuous exposure to light for 1100 h at the maximum power *** suppressing multiple defects at the buried interface through the use of polyionic liquids is a promising wav to improve the commercial viability of PSCs.

关键词： Polyionic liquid Inverted perovskite solar cells Defect passivation High efficiency Operational stability

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Dynamic mode decomposition of nonequilibrium electron-phonon dynamics:accelerating the firstprinciples real-time Boltzmann equation

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npj Computational materials 2024年第1期10卷 1970-1977页

作者： Ivan Maliyov Jia Yin Jia Yao Chao Yang Marco Bernardi Department of Applied Physics and Materials Science California Institute of TechnologyPasadenaCA 91125USA Applied Mathematics and Computational Research Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Department of Physics California Institute of TechnologyPasadenaCA 91125USA

Nonequilibrium dynamics governed by electron–phonon(e-ph)interactions plays a key role in electronic devices and spectroscopies and is central to understanding electronic excitations in *** real-time Boltzmann transport equation(rt-BTE)with collision processes computed from first principles can describe the coupled dynamics of electrons and atomic vibrations(phonons).Yet,a bottleneck of these simulations is the calculation of e–ph scattering integrals on dense momentum grids at each time *** we show a data-driven approach based on dynamic mode decomposition(DMD)that can accelerate the time propagation of the rt-BTE and identify dominant electronic *** apply this approach to two case studies,high-field charge transport and ultrafast excited electron *** both cases,simulating only a short time window of~10%of the dynamics suffices to predict the dynamics from initial excitation to steady state using DMD *** of the momentum-space modes extracted from DMD sheds light on the microscopic mechanisms governing electron relaxation to a steady state or *** combination of accuracy and efficiency makes our DMD-based method a valuable tool for investigating ultrafast dynamics in a wide range of materials.

关键词： materials dynamics phonon

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Indirect-to-direct band gap transition induced by d−d coupling between cations in rare-earth chalcogenide perovskites

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Physical Review B 2024年第4期110卷 L041201-L041201页

作者： Han Zhang Yichun Pan Zexin Liu Biao Zeng Xiaowei Wu Chen Ming Guoqing Xin Weihang Zhou Hao Zeng Shengbai Zhang Yi-Yang Sun State Key Laboratory of High Performance Ceramics and Superfine Microstructure Center of Materials Science and Optoelectronics Engineering Wuhan National High Magnetic Field Center and School of Physics Department of Physics University at Buffalo The Department of Physics Applied Physics and Astronomy

Chalcogenide perovskite materials have been shown to exhibit excellent properties for optoelectronics and photovoltaics. The research, however, has been focused on the II-IV-S3 series of compounds. Here, by theoretical calculation, we predict that in the III-III-S3 perovskites, there could exist a transition between the indirect and direct band gaps induced by the coupling strength of the d orbitals between the A-site and B-site cations. We validate this prediction by synthesizing LaScS3 through solid state reaction from three elemental materials. Micro-Raman analysis combined with Raman tensor calculations are used to identify the perovskite phase of micrometer-size grains, from which photoluminescence can be observed. The emitted light peaks at about 519 nm (or 2.39 eV), which corresponds to the largest band gap among the sulfide perovskites. The discovery of light-emitting LaScS3 enriches the family of chalcogenide perovskites for optoelectronic applications.

关键词： Band gap First-principles calculations Luminescence Optoelectronics Perovskites

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Detailed discussion of discrepancy between theoretical and observed spectral lines in Kr-like W^(38+)based on advanced consideration of core electron correlations

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Chinese physics B 2025年第5期34卷 328-337页

作者： Guo-Qing Peng Kai Wang Jun Yan Wei Kang Center for Applied Physics and Technology Peking UniversityBeijing 100871China Department of Physics and Anhui Key Laboratory of Optoelectric Materials Science and Technology Key Laboratory of Functional Molecular SolidsMinistry of EducationAnhui Normal UniversityWuhu 241000China Institute of Applied Physics and Computational Mathematics Beijing 100088China

For the observed line at 799.23°A in tungsten EBIT experiment,which was assigned to be^(3)F_(4)^(o)−^(3)F_(3)^(o)([Ar]4s^(2)4p^(5)4d)of W^(38+)ion,there were noticeable deviations for most calculated wavelengths from the measured *** clarify this issue,we carry out an extensive calculation for energy levels and transition properties of W^(38+)ion using the multi-configuration Dirac–Hartree–Fock and relativistic configuration interaction method,in which more deeper inner core electron correlations are included,and different forms of Breit interaction as well as quantum electrodynamics corrections are *** is found that the inner core electron correlations can affect the total energy of levels,while only slightly modify the excited energy of levels in 4s^(2)4p^(5)4d *** present calculated wavelengths agree with the corresponding measured values excellently except the line at 799.23Å.Thus we are strongly suspicious this line should be misidentified,and suggest that new experiment with higher resolution and spectra analysis based on more accurate atomic data should be performed for W^(38+)ion.

关键词： Kr-like W^(38+) the multi-configuration Dirac-Hartree-Fock(MCDHF)method electron correlation imbalance Breit interaction quantum electrodynamic(QED)

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A revisit to the role of Mo in an MP35N superalloy:An experimental and theoretical study

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Journal of materials science & Technology 2023年第26期157卷 60-70页

作者： Qing Cheng Jinyong Mo Xiaoqing Li Xiandong Xu Center for High Resolution Electron Microscopy College of Materials Science and EngineeringHunan UniversityChangsha 410082China Institute of Massive Amorphous Metal Science School of Materials Science and Physics China University of Mining and TechnologyXuzhou 221116China Department of Materials Science and Engineering Applied Materials Physics KTH-Royal Institute of TechnologyStockholm SE-10044Sweden

Molybdenum(Mo)has been recognized as an essential alloying element of the MP35N(Co_(35.4)Cr_(22.9)Ni_(35.5)Mo_(6.2),at.%)superalloy for enhancing strength and corrosion ***,a full understanding of the addition of Mo on microstructure and mechanical properties of the Mo-free parent alloy is *** this work,we consider five(Co_(37.7)Cr_(24.4)Ni_(37.9))_(100-x)Mo_(x)(x=0,0.7,2.0,3.2,and 6.2)alloys,and reveal that yield/tensile strength and ductility are continuously increased for these alloys with increasing Mo content while a single-phase face-centered cubic structure remains *** is found that strong solid solution strengthening(SSS)is a main domain to the improved yield strength,whereas grain boundaries are found to soften by the Mo *** first-principles calculations demonstrate that a severe local lattice distortion contributes to the enhanced SSS,and the grain boundary softening effect is mostly associated with the decreased shear *** first-principles calculations and scanning transmission electron microscopy observations reveal that the stacking fault energy(SFE)reduces by the Mo *** calculated SFE value decreases from 0.4 mJ/m^(2) to-11.8 mJ/m^(2) at 0 K as Mo content increases from 0 at.%to 6.2 at.%,and experimentally measured values of SFE at room temperature for both samples are about 18 mJ/m^(2) and 9 mJ/m^(2),*** reduction of SFE promoted the generation of stacking faults and deformation twins,which sustain a high strain hardening rate,thus postponing necking instability and enhancing tensile strength and elongation.

关键词： Mo addition Solid solution strengthening Grain boundary softening Local lattice distortion First-principles simulations Stacking fault energy Deformation twin

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Intermediate polaronic charge transport in organic crystals from a many-body first-principles approach

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npj Computational materials 2022年第1期8卷 630-637页

作者： Benjamin K.Chang Jin-Jian Zhou Nien-En Lee Marco Bernardi Department of Applied Physics and Materials Science California Institute of TechnologyPasadenaCA91125USA

Charge transport in organic molecular crystals (OMCs) is conventionally categorized into two limiting regimes − band transport,characterized by weak electron-phonon (e-ph) interactions,and charge hopping due to localized polarons formed by strong e-ph ***,between these two limiting cases there is a less well understood intermediate regime where polarons are present but transport does not occur via *** we show a many-body first-principles approach that can accurately predict the carrier mobility in this intermediate regime and shed light on its microscopic *** approach combines a finite-temperature cumulant method to describe strong e-ph interactions with Green-Kubo transport *** apply this parameter-free framework to naphthalene crystal,demonstrating electron mobility predictions within a factor of 1.5−2 of experiment between 100 and 300 *** analysis reveals the formation of a broad polaron satellite peak in the electron spectral function and the failure of the Boltzmann equation in the intermediate regime.

关键词： polaron charge limiting

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