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Simultaneous optimization of lattice and spin configurations in atomic scale simulation of magnetic materials

Physical Review B 2025年第13期111卷 134412-134412页

作者： Zhengtao Huang Teng Yang Hanxing Liu Ben Xu State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center for Smart Materials and Device Integration School of Material Science and Engineering Wuhan University of Technology Wuhan 430070 People's Republic of China Graduate School of China Academy of Engineering Physics Beijing 100088 People's Republic of China School of Materials Science and Engineering Tsinghua University Beijing 100084 People's Republic of China

Large scale atomistic simulations involving spin-lattice coupling are at the forefront of research in condensed matter physics and materials science. A key challenge lies in determining the ground state configurations of spins and lattices given this strong coupling, complicated by their evolution adherence to distinct governing equations. Unlike first-principles calculations, where the magnetic configuration is naturally determined by minimizing the electronic energy, no existing algorithm can simultaneously optimize both lattice and spin degrees of freedom at the atomic scale. This paper introduces a synergistic optimization framework for lattice and spin optimization in magnetic materials, overcoming the conventional separation approach. Employing a “pseudoatomic” method, the simultaneous optimization of atomic and spin configurations enhances accuracy and speed, enabling both atomic scale precision and large scale calculations. Applied to face-centered-cubic iron and BiFeO3, this approach demonstrates effective convergence, offering a robust tool for complex spin-lattice coupling problems, which paves a path for addressing high-dimensional optimization problems.

关键词： Atoms

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Preparation of TEMPO-partially oxidized sodium alginate/SF scaffolds with degradation compatibility for skin defect repair

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Carbohydrate Polymers 2025年 357卷 123437页

作者： Zhao, Xinxin Wang, Wenyuan Cheng, Bo Li, Binbin Qiu, Tong Yan, Lesan Wang, Xinyu State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory Xianhu hydrogen Valley Foshan528200 China Sanya Science and Education Innovation Park Wuhan University of Technology Sanya572000 China Biomedical Materials and Engineering Research Center of Hubei Province Wuhan University of Technology Wuhan430070 China Department of Stomatology Zhongnan Hospital of Wuhan University Wuhan430060 China

This study aimed to curtail the secondary damage caused by traditional dressings by cross-linking TEMPO-mediated oxidized sodium alginate (TOSA) with silk fibroin (SF) through the EDC system and preparing the scaffolds through freeze-drying and anhydrous ethanol immersion. The good adsorption, mechanical properties, high porosity, and good in vitro and in vivo biocompatibility of the scaffold can improve the healing efficiency of the wound. Additionally, sodium alginate was oxidized by the TEMPO system to lower its molecular weight and hence increase the degradation rate of the scaffold. Consequently, the scaffold demonstrated a rapid degradation rate (42.26 % degradation in 7 days) in the in vitro enzyme solution. The scaffold will not induce secondary damage to the wound and does not require removal. Furthermore, the oxidation degree of sodium alginate was regulated by the TEMPO system, supporting the preparation of degradation-adapted skin tissue engineering scaffolds. © 2025 Elsevier Ltd

关键词： Silk

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Ionic Liquid-Grafted Mxene Composite Polymer Electrolytes for High-Performance Solid-state Batteries

SSRN

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SSRN 2025年

作者： Li, Yu Qian, Zhi Qiu, Zhao-Dong Wang, Rui-Qing Wei, Mei-Tong Fei, An-Min Hu, Zhi-Yi Mohamed, Hemdan S.H. Chen, Li-Hua Su, Bao-Lian State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China Wuhan University of Technology Wuhan430070 China Physics Department Faculty of Science Fayoum University El Gomhoria Street Fayoum63514 Egypt University of Namur NamurB-5000 Belgium

All-solid-state batteries (ASSBs) have obtained much attention due to the high energy density and security. At present, PEO-based solid-state batteries are considered to be one of the most promising candidates for high-performance ASSBs due to the excellent processability and good interfacial stability. However, low ionic conductivity and Li+ transference number seriously hinder their progress in practical applications. Here, a novel filler is developed by embedding ionic liquid (IL) grafted onto the surface of MXene to improve the electrochemical performance of PEO-based solid composite polymer electrolyte (MXene-IL-SPE) for ASSBs. The 2D MXene can significantly reduce the crystallinity of PEO, and the presence of IL not only enhances the dispersion of MXene in the polymer matrix, but also promotes the dissociation of lithium salts and anchors anions. As a result, the MXene-IL-SPE possesses high ionic conductivity (7.19 × 10-4 S cm-1) and Li+ transference number (0.51), together with wide electrochemical window (5.2 V) at 60 °C. The assembled LiFePO4|MXene-IL-SPE|Li full cell exhibits remarkable rate capability and exceptional capacity of 154.8 mAh g-1 over 120 cycles with an impressive 95.3% capacity retention at 0.5 C. This design opens up a new way to prepare high performance CPEs for ASSBs. © 2025, The Authors. All rights reserved.

关键词： Solid-state Batteries

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Facile synthesis of Uniform Hollow Hematite Sub-micro Spheres with Controllable Shell Thickness

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Journal of Wuhan University of technology(materials Science) 2010年第1期25卷 32-38页

作者：闫共芹官建国 State Key Lab of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology

A simple method was developed to prepare the uniform hematite hollow submicro-spheres with controllable structure and different diameter based on monodisperse poly（styrene-co-acrylic acid） [P（St-co-AA）] particles. The structure and formation mechanism of the hollow spheres were investigated in detail. The control mechanism of shell thickness was also discussed. The results indicated that the shell thickness and coarseness of the synthesized core-shell hematite hollow spheres could be tuned simply by the surface carboxyl content of the P（St-co-AA） particles. This method provided a new approach for the structure control in the preparation of hollow spheres. A Brunauer-Emmett-Teller （BET） test shows that the prepared hollow spheres have large surface areas which were decreased along with the increase of the diameter. The magnetic properties of the as-obtained hematite hollow spheres were investigated. The result showed that the coercivity and saturated magnetization were increased along with the increase of the shell thickness, and the remanent magnetization was increased along with the decrease of the diameter.

关键词： hollow spheres hematite shell thickness BET special surface area magnetization properties

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Ultrafast synthesis of Nanoscale Metal Borides for Efficient Hydrogen Evolution

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Angewandte Chemie - International Edition 2025年第14期64卷 e202425257页

作者： Liu, Tingting Chen, Chen Pu, Zonghua Huang, Qiufeng Jiang, Jiadong Han, Min Chen, Wei Yu, Guangtao Sun, Yuzhi Huang, Shengyun Chen, Qingjun Al-Enizi, Abdullah M. Nafady, Ayman Mu, Xueqin Mu, Shichun Fujian Key Laboratory of Polymer Materials College of Chemistry and Materials Science Fujian Normal University Fujian Fuzhou350117 China Fujian Normal University Fujian Fuzhou350117 China Ganjiang Innovation Academy Key Laboratory of Rare Earths Chinese Academy of Sciences Ganzhou341000 China Department of Chemistry College of Science King Saud University Riyadh11451 Saudi Arabia State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China

Nanoscale metal borides, with exceptional physicochemical properties, have been attracted widespread attention. However, traditional synthesis methods of metal borides often lead to surface coking and large particle sizes. Herein, we have employed a flash Joule heating (FJH) technique to enable the ultrafast synthesis of metal boride nanomaterials. The synthesized materials encompass a wide range of diverse categories, including alkaline-earth metal borides (CaB6), transition metal borides (TiB2, VB2, CrB2, MoB, MoB2, MnB2, MnB4, FeB, CoB, NiB), noble-metal borides (RuB2, RuB1.1), and rare-earth metal borides (lab6, CeB6). As an example, the RuB2 demonstrates highly desirable electrocatalytic performance for all-pH hydrogen evolution reaction (HER). Especially, under the acidic condition, it exhibits an overpotential as low as 15 mV at a current density of 10 mA cm−2, with a nearly 100 % faradic efficiency. Additionally, in situ Raman spectra confirm that both Ru and B sites serve as active sites for the HER. Moreover, the stability of RuB2 can be further enhanced by optimizing the microenvironments of the anolyte composition (H+, K+). More importantly, the experimental and density functional theory (DFT) calculations reveal that the co-existence of H+ and K+ localized around the RuB2 plays a crucial role in further enhancing the stability. © 2025 Wiley-VCH GmbH.

关键词： Joule heating

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Fluoridation and Sintering of Hydroxyapatite Material and Their Mechanical Properties

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Journal of Wuhan University of technology(materials Science) 2014年第1期29卷 190-196页

作者： Muhammad Asif 付正义 WANG Weimin WANG Hao TAN Tiening Shahzad Ahmad Khan State Key Lab of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology

In the current work hydroxyapatite Ca10(PO4)6 ·OH2(HA) was sintered with the addition of 3 wt% aluminum isopropoxide(C9H21AlO3) powder and 3 wt % Teflon powder(-C2 F2-). Sample was prepared by following sol-gel technique. Obtained pellets of samples were sintered. For investigation of effects of temperature on microstructures and mechanical properties the samples were sintered at various temperatures. For studying the phase composition, microstructures and elemental analysis the sintered samples were characterized by X-rays diffraction(XRD), scanning electron microscopy(SEM) and energy dispersive X-rays diffraction(EDAX) respectively. After sintering the samples mechanical properties, i e, grains size, apparent density, Vickers hardness, bending strength and compressive strength were found to be 2.14-18.76 μm, 1.523 6-0.752 g/cm3, 3.60-0.600 GPa and bending strength 33.265 8-14.900 MPa, 75-33 MPa, respectively. As a result of sintering fluoridated composite material was obtained.

关键词： fluoridated hydroxyapatite pressureless sintering mechanical properties hydroxyapatite materials

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Long lifespan Li-Se battery: Advances, challenges and prospects

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Journal of Energy Chemistry 2025年 102卷 712-733页

作者： Hongyan Li Thomas L. Madanu Tarek Barakat Wen-Da Dong Alexandru Vlad Xikun Zhang Cheng-Bin Jin Yu Li Bao-Lian Su College of Materials and Chemistry China Jiliang University Hangzhou 310018 Zhejiang China Laboratory of Inorganic Materials Chemistry (CMI) Namur Institute of Structured Matter (NISM) University of Namur 61 rue de Bruxelles B-5000 Namur Belgium State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430074 Hubei China Institute of Condensed Matter and Nanosciences Molecular Chemistry Materials and Catalysis Université catholique de Louvain Louvain-la-Neuve Belgium

Lithium-selenium (Li-Se) batteries have attracted increasing attention as one of the next-generation battery systems due to much higher electronic conductivity and comparable volumetric capacity of Se compared to the popular sulfur cathode. However, its practical application still faces great challenges, especially the rapid capacity decay triggered by the loss of active Se species. A comprehensive review to uncover the in-depth failure mechanism and provide targeted solutions to promote the stable operation of Li-Se batteries is urgently needed. This review systematically summarizes the strategies in the new perspective, focusing on the optimization of Se utilization in Li-Se batteries by keeping a high Se maintenance in the cathode and accelerating the electrochemical kinetics of lithium polyselenides (LiPSe) conversion. On the basis of structural design and Li 2 Se active material introduction to accommodate volume expansion, blocking shuttle transport of LiPSe by physical/chemical adsorption, bonding Se with polymers or cathode electrolyte interphase (CEI) construction, and catalytic design to accelerate the conversion of LiPSe, different strategies for improving the utilization of Se have been evaluated and discussed. To address the inevitable loss of Se, prospects on inactive Se reactivation and Li protection are detailedly proposed and analyzed referring to the chemistry and corrosion science. Additionally, the perspectives on the future design and comprehensive parameter evaluations for the optimization of Li-Se batteries are recommended. This review comprehensively explains the causes and solutions of capacity fading and provides potential efforts for lifespan expansion of batteries, shedding light on the future development of Li-Se batteries.

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Quick preparation and thermal transport properties of nanostructured β-FeSi_2 bulk material

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Chinese Physics B 2009年第1期18卷 287-292页

作者：李涵唐新峰曹卫强张清杰 State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology

This paper reports that the nanostructured β-FeSi2 bulk materials are prepared by a new synthesis process by combining melt spinning （MS） and subsequent spark plasma sintering （SPS）. It investigates the influence of linear speed of the rolling copper wheel, injection pressure and SPS regime on microstructure and phase composition of the rapidly solidified ribbons after MS and bulk production respectively, and discusses the effects of the microstructure on thermal transport properties. There are two crystalline phases （α-Fe2Si5 and ε-FeSi） in the rapidly solidified ribbons; the crystal grains become smaller when the cooling rate increases （the 20 nm minimum crystal of ε-FeSi is obtained）. Having been sintered for 1 min above 1123K and annealed for 5min at 923K, the single-phase nanostructured β- FeSi2 bulk materials with 200-500 nm grain size and 98% relative density are obtained. The microstructure of β-FeSi2 has great effect on thermal transport properties. With decreasing sintering temperature, the grain size decreases, the thermal conductivity of β-FeSi2 is reduced remarkably. The thermal conductivity of β-FeSi2 decreases notably （reduced 72% at room temperature） in comparison with the β-FeSi2 prepared by traditional casting method.

关键词： thermoelectric materials nanostructure thermal conductivity

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Realization of non-equilibrium process for high thermoelectric performance Sb-doped Ge Te

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Science Bulletin 2018年第11期63卷 717-725页

作者： Evariste Nshimyimana Xianli Su Hongyao Xie Wei Liu Rigui Deng Tingting Luo Yonggao Yan Xinfeng Tang State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology

Pristine GeTe shows inferior thermoelectric performance around unit due to the large carrier concentration induced by the presence of intrinsic high concentration of Ge vacancy. In this study, we report a thermoelectric figure of merit ZT of 1.56 at 700 K, realized in Sb-doped GeTe based thermoelectric(TE)materials via combined effect of suppression of intrinsic Ge vacancy and Sb doping. The nonequilibrium nature during melt spinning process plays very important role. For one thing, it promotes the homogeneity in Ge_(1-x)Sb_xTe samples and refines the grain size of the product. Moreover the persistent Ge precipitated as impurity phase in the traditional synthesis process is found to be dissolved back into the GeTe sublattice, accompanying with a drastic suppression of Ge vacancies concentration which in combination with Sb electron doping significantly reduced the inherent carrier concentration in *** carrier concentration, approaching the optimum carrier concentration ～3.74 × 10^(-20) cm^(-3) and a high power factor of 4.01 × 10^(-3) W m^(-1)K^(-2) at 750 K are achieved for Ge_(0.98)Sb_(0.02) Te sample. In addition,the enhanced grain boundary phonon scattering by refining the grain size through melt spinning(MS)process, coupled with the intensified alloying phonon scattering via Sb doping leads to low thermal conductivity of 1.53 W m^(-1) K^(-1) at 700 K for Ge_(0.94) Sb_(0.06) Te sample. All those contribute to a high ZT value,representing over 50% improvement in the ZT value compared to the Sb free samples, which provides an alternative way for ultrafast synthesis of high performance GeTe based thermoelectric material.

关键词： GeTe Sb doping MS-SPS process Thermoelectric properties

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Phase transition and high temperature thermoelectric properties of copper selenide Cu_(2-x) Se (0 ≤ x ≤ 0.25)

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Chinese Physics B 2011年第8期20卷 340-347页

作者：肖星星谢文杰唐新峰张清杰 State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology

With good electrical properties and an inherently complex crystal structure, Cu2-xSe is a potential ＂phonon glass electron crystal＂ thermoelectric material that has previously not attracted much interest. In this study, Cu2-xSe （0 ≤ x ≤0.25） compounds were synthesized by a melting-quenching method, and then sintered by spark plasma sintering to obtain bulk material. The effect of Cu content on the phase transition and thermoelectric properties of Cu2-xSe were investigated in the temperature range of 300 K-750 K. The results of X-ray diffraction at room temperature show that Cu2-xSe compounds possess a cubic structure with a space group of Fm3m （#225） when 0.15 〈 x ≤ 0.25, whereas they adopt a composite of monoclinic and cubic phases when 0 ≤x ≤ 0.15. The thermoelectric property measurements show that with increasing Cu content, the electrical conductivity decreases, the Seebeck coefficient increases and the thermal conductivity decreases. Due to the relatively good power factor and low thermal conductivity, the nearly stoichiometric Cu2Se compound achieves the highest ZT of 0.38 at 750 K. It is expected that the thermoelectric performance can be further optimized by doping appropriate elements and/or via a nanostructuring approach.

关键词： copper selenide phase transition thermoelectric properties

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