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M2M’AlB4（M = Mn, Fe, Co, M’ = Cr, Mo, W）: Theoretical predicted ordered MAB phases with Cr3AlB4 crystal structure

Journal of Materials science & technology 2019年第7期35卷 1432-1438页

作者： Fu-Zhi Dai Huimin Xiang Yinjie Sun Yanchun Zhou Science and Technology on Advanced Functional Composite Laboratory Aerospace Research Institute of Materials & Processing Technology

The nanolaminated MAB phases have attracted great research interests due to their unusual combination of metal-like and ceramic-like properties, which is similar to MAX phases. Recently, ordered quaternary MAX phases have been discovered, which enriches the family of MAX phases, and opens a new window to tailor the properties of MAX phases and to develop new MXenes. In the present work, we explored possible ordered quaternary MAB phases with Cr3AlB4 structure(space group: Pmmm) by first-principles calculations. The predictions show that M2M’AlB4 phases with M = Mn, Fe, Co and M’ = Cr, Mo, W exhibit strong tendency of ordering, where M locates at 2t site(0.5, 0.5, z2t) and M’ locates at 1 g site(0, 0.5,0.5). The main driving force of ordering may be the differences in bonding strengths between Al and M elements. Analyses on chemical bonds reveal that bonding strengths increase following the order:Al-Mn < Al-Fe < Al-Co, which is consistent with the prediction that ordering tendency increases when M changes from Mn to Co, as derived from enthalpy differences. The ordered M2M’AlB4 phases with M =Mn or Fe are predicted ferromagnetic and ordered M2M’AlB4 phases display lower shear resistance and possibly better ductility in comparison to Cr3AlB4.

关键词： MAB phase Ordered structure First-principle calculations Cr3AlB4 Chemical bonds Ultrahigh temperature ceramics

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Y_5Si_3C and Y_3Si_2C_2: Theoretically predicted MAX phase like damage tolerant ceramics and promising interphase materials for SiC_f/SiC composites

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Journal of Materials science & technology 2019年第3期35卷 313-322页

作者： Yanchun Zhou Huimin Xiang Fu-Zhi Dai Science and Technology on Advanced Functional Composite Laboratory Aerospace Research Institute of Materials & Processing Technology

Researching for interphase materials that can protect SiC fibers from oxygen and water vapor attacks has become one of the most important issues for the applications of SiC_f/SiC composites in high-temperature combustion environment. However, such kinds of interphase materials are not available yet. Herein,we report theoretically predicted properties of two promising interphase materials Y_5Si_3 C and Y_3Si_2C_*** crystallizing in different structures, they share the common features of layered structure,anisotropic chemical bonding, anisotropic electrical and mechanical properties, and low shear deformation resistance. The bulk moduli for Y_5Si_3C and Y_3Si_2C_2 are 78 and 93 GPa, respectively; while their shear moduli are 52 and 50GPa, respectively. The maximum to minimum Young's modulus ratios are1.44 for Y_5Si_3C and 3.27 for Y_3Si_2C_2. Based on the low shear deformation resistance and low Pugh's ratios(G/B = 0.666 forY_5Si_3C and 0.537 for Y_3Si_2C_2; G: shear modulus; B: bulk modulus), they are predicted as damage tolerant and soft ceramics with predicted Vickers hardness of 9.6 and 6.9 GPa, *** cleavage plane and possible slip systems are(000 l) and(0001)[1120] and(1010)[0001] forY_5Si_3C,and those for Y_3Si_2C_2 are {h00} and(010)[101]. Since the oxidation products are water-vapor resistant Y2 Si2 O7, Y2 SiO5 and/or Y_2 O_3 upon oxidation, and the volume expansions are ca 140% and ca 26% for Y_5Si_3C and Y_3Si_2C_2, they are expected to seal the interfacial cracks in SiC_f/SiC composites. The unique combination of easy cleavage, low shear deformation resistance, volume expansions upon oxidation, and the resistance of the oxidation products to water vapor attack warrant them promising as interphase materials of SiC_f/SiC composites for water-vapor laden environment applications.

关键词： Y5Si3C Y3Si2C2 Interphase material Damage tolerant ceramics Electronic structure

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Self-Adaptive Reflectance Film for Passive Temperature Regulation in Diverse Environments

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advanced science 2025年

作者： Yang, Shuo Tang, Sizhe Cai, Yufeng Ye, Zhiming Zou, Xiangbin Yuan, Xueyu Song, Yujie Li, Bing Tang, Dongyan Liu, Ming School of Chemistry and Chemical Engineering Harbin Institute of Technology Harbin150001 China State Key Laboratory of Special Functional Waterproof Materials Beijing Oriental Yuhong Waterproof Technology Co. Ltd Beijing101111 China Engineering Laboratory of Advanced Energy Materials Ningbo Institute of Materials Technology & Engineering Chinese Academy of Sciences Ningbo315201 China Advanced Energy Science and Technology Guangdong Laboratory Huizhou516000 China State Key Laboratory of Advanced Welding and Joining Harbin Institute of Technology Harbin150001 China

Passive thermal-regulation strategies have become increasingly important due to the strain alleviated on power grids for temperature management. Designing a system capable of automatically switching between cooling and heating modes in response to changing ambient conditions presents several specific challenges that engineers and researchers are actively addressing. In this research, a CaCl2 incorporated PNIPAM coated fluorinated poly(aryl ether) (FPAE) porous film with tunable reflectance is developed. The aim is to mitigate the reliance on active cooling systems, which consume significant amounts of energy. The moisture-temperature dual sensitive film exhibits a tunable reflectance range between 91.1% and 39.1% via phase change of the PNIPAM layer. Coupled with an infrared emissivity of 96.0%, a daytime cooling of 10 °C compared to the control experiment is achieved. Coating the film with a photothermal layer results in an adaptive Janus film that is capable of autonomous switching between heating and cooling, and demonstrates a heating of 22.5 °C in a cold environment. The facile preparation method, excellent cyclic stability, mechanical properties, and UL-94 V-0 rating enable promising applications of the smart film under diverse living environments. © 2025 The Author(s). advanced science published by Wiley-VCH GmbH.

关键词： Self tuning control systems

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Theoretical Investigation on Mechanical and Thermal Properties of a Promising Thermal Barrier Material:Yb_3Al_5O_(12)

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Journal of Materials science & technology 2014年第7期30卷 631-638页

作者： Yanchun Zhou Huimin Xiang Zhihai Feng Science and Technology of Advanced Functional Composite Laboratory Aerospace Research Institute of Materials and Processing Technology

An investigation on the mechanical and thermal properties of Yb3Al5O12 is conducted by a combination of first- principles calculations and chemical bond theory calculation. Density functional theory （DFT） computations were performed for the structural, mechanical, and thermal properties, and the results are confirmed by chemical bond theory. Based on the calculated equilibrium crystal structure, heterogeneous bonding nature is revealed. The full set of elastic constants and mechanical properties of Yb3Al5O12 are presented for the first time. The thermal expansion coefficient of Yb3Al5O12 is calculated to be 7.5 × 10^-6 K-1 by chemical bond theory. In addition, the minimum thermal conductivity of Yb3Al5O12 is estimated to be 1.22 W m-t K-1, and the origin of such low thermal conductivity is discussed. Our theoretical results highlight the potential of Yb3Al5O12 as a prospective thermal barrier coating material.

关键词： Thermal barrier coating Ytterbium aluminum garnet First principles calculations Chemical bond theory

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The preparation, microstructure, and performance of MoAlB-Si ceramic sintered from combustion-synthesized powder

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Ceramics International 2025年

作者： Yu, Wanjun Ding, Qizhang Li, Xiangming Zhang, Enliang Han, Wenbo Zheng, Yongting Qi, Yushi School of Environment and Materials Engineering Yantai University Yantai264005 China School of Materials Science and Engineering Harbin Institute of Technology Weihai264209 China National Key Laboratory of Science and Technology on Advanced Composites in Special Environments and Center for Composite Materials and Structures Harbin Institute of Technology Harbin150080 China

To streamline the preparation process and improve the performance of the MoAlB phase, the technical potential of an ultra-fast combustion synthesis followed by hot pressing to prepare the MoAlB–Si ceramic was investigated. During the combustion process, the Si atoms occupied the Al positions, which forms a Mo(Al,Si)B solid solution phase. Si doping resulted in the effective grain refinement of the hot-pressed MoAlB-Si ceramic. The grain-refined and solid-solution-strengthened MoAlB-Si ceramic exhibits excellent mechanical properties with a compressive strength of 2.63 GPa, flexural strength of 650 MPa, fracture toughness of 7.26 MPa m1/2, and Vickers hardness of 13.32 GPa. At elevated temperatures, a newly formed oxidation-derived dense and continuous layer on the surface prevents the inward diffusion of oxygen and the volatilisation of oxidation products, indicating good oxidation resistance of the MoAlB-Si ceramic. © 2025 Elsevier Ltd and Techna Group S.r.l.

关键词： Compressive strength

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Machine learning driven insights into lithiation mechanisms at the silicon-graphite interface within composite electrode

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Acta Materialia 2025年 292卷

作者： Zhang, Bowen Ma, Teng He, Niandong Wang, Changguo Tan, Huifeng Han, Jiecai Liu, Yuanpeng School of Materials Science and Engineering Harbin Institute of Technology Harbin150001 China Center for Composite Materials Harbin Institute of Technology Harbin150001 China National Key Laboratory of Science and Technology on Advanced Composites in Special Environments Harbin Institute of Technology Harbin150080 China College of Materials Science and Chemical Engineering Harbin Engineering University Harbin China

Silicon-graphite composite electrodes are considered as ideal candidates for high-performance lithium-ion batteries due to their outstanding theoretical specific capacity. A comprehensive understanding of the lithiation mechanism at the silicon-graphite interface is crucial for improving battery performance, particularly in terms of enhancing cycling stability and reversible capacity. In this work, we have trained a machine learning potential and performed large-scale molecular simulations to investigate the lithiation mechanisms at individual a-Si, a-Si/graphite-I, and a-Si/graphite-II interfaces. The results demonstrate that the trained potential achieves accuracy comparable to density functional theory, making it well-suited for high-precision simulations of lithiation dynamics in large-scale systems. Our findings reveal that, compared to the reference a-Si system, graphite effectively mitigates direct lithium-silicon contact, reducing interfacial reactions and promoting a diffusion-dominated lithiation process. Notably, the a-Si/graphite-I interface exhibits the fastest lithiation rate while efficiently suppressing the diffusion of silicon atoms toward the lithium source. This confinement facilitates the formation of a dense lithiated phase, significantly minimizing silicon loss and enhancing both the reversible capacity and cycling stability of the electrode. Our study provides valuable theoretical insights for the performance enhancement of silicon-graphite composite electrode materials. © 2025 Acta Materialia Inc.

关键词： Large scale systems

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Microporous poly(aryl piperidinium) hydroxide exchange membranes with multi-directional branched structure for high performance fuel cells

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Journal of Colloid and Interface science 2025年 694卷

作者： Gao, Jian Zhao, Jialin Sun, Shiyao Lei, Yijia Li, Na Wu, Jingyi Wang, Qianlong Chang, Yifang Yang, Jiayao Wang, Zhe School of Chemical Engineering Changchun University of Technology Changchun130012 China School of Chemistry and Life Science Changchun University of Technology Changchun130012 China Key Laboratory of Advanced Functional Polymer Membrane Materials of Jilin Province Changchun130012 China

Hydroxide exchange membranes (HEMs) are important materials for energy conversion devices in hydroxide exchange membrane fuel cells (HEMFCs). This study details a series of multi-directional branched HEMs containing octaphenylcyclotetrasiloxane (OCSi). The OCSi structure allows for the establishment of continuous OH− conducting channels within the membrane while addressing the prevailing trade-off between ionic conductivity and size/mechanical stability. Thanks to the formation of fine microphase-separated morphologies, the quaternized poly(octaphenylcyclotetrasiloxane-terphenyl-piperidinium) (QPOCSi-TP-2) membrane has high conductivity (152.9 mS cm−1 at 80 °C), excellent mechanical stability (tensile strength of 76.5 MPa) and outstanding chemical stability (1500 h in 5 M NaOH at 80 °C). In H2/O2 cell tests at 80 °C, the peak power density of the QPOCSi-TP-2 membrane reaches 1.26 W cm−2. During 120 h of operation at 100 m A cm−2, the voltage degradation rate of the cell is 1.02 mV h−1. © 2025 Elsevier Inc.

关键词： Micropores

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Novel and facile fabrication of hydrophobic sponge for the efficient adsorption of marine crude oil by photothermal conversion

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Polymer 2025年 329卷

作者： Zhang, Di Zhao, Jingyuan Zhang, Tong Yue, Kai Zhao, Ruirui Fu, Hiroshi Zhang, Songnan State Key Laboratory of Advanced Separation Membrane Materials/ School of Chemical Engineering and Technology Tiangong University Tianjin300387 China Ministry of Education Key Laboratory for Advanced Textile Composite Materials/ School of Textile Science and Engineering Tiangong University Tianjin300387 China Co. Ltd. Jiangsu Nantong226000 China

With the acceleration of the globalization of world maritime trade, the oil is largely transported. Whereas, the oil spill inevitably occurs during transportation. This not only causes the waste of energy, but also has a huge impact on the ecology. Therefore, it is imperative to develop efficient adsorbent to recover the leaked crude oil. In this study, a new and facile adsorption material was introduced for the treatment of offshore crude oil leakage. This material combined the hydrophobic modification of polydimethylsililane (PDMS) with the loadings of graphene (GR) and ferriferrous oxide (Fe3O4) over melamine sponge (MS), providing it with excellent hydrophobic/oleophilic and photothermal conversion properties. It revealed that the MS/PDMS/GR + Fe3O4 presented the hydrophobic property with the water contact angle of 147° and superior self-cleaning performance, effectively separating the oil and water mixture with the separation efficiency of up to 99 %. In addition, its excellent photothermal conversion ability converted the light energy into heat energy, reducing the crude oil viscosity and improving the adsorption efficiency. Under one sun illumination (1.0 kW m−2), the adsorption capacity of the MS/PDMS/GR + Fe3O4 for the high viscosity crude oil reached to 20.7 gcrude oil/gsorbent, and the surface temperature of sample was more than 60 °C. This material exhibited excellent recycling properties after 10 adsorption and extrusion cycles, and displayed exceptional photothermal stability during light switch cycles (1.0 kW m−2). This MS/PDMS/GR + Fe3O4 offers novel concepts for designing and developing high-performance sorbents for the ocean oil leakage treatment. © 2025 Elsevier Ltd

关键词： Marine pollution

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Surface-enhanced light harvesting over MOF-derived porous ZnO films for highly efficient QDs-based photoelectrochemical hydrogen generation

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Green Energy and Environment 2025年

作者： Tao, Yi Tang, Zikun Xie, Linjie Xu, Xiaolan Zhao, Wei Xu, Wenxuan Bao, Dequan Zhong, Yihong Gao, Zhenqiu Wen, Zhen Wang, Kanghong Zhang, Hao Sun, Xuhui Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices Jiangsu Key Laboratory of Advanced Negative Carbon Technologies Soochow University Jiangsu Suzhou215123 China Department of Applied Mathematics School of Science Xi'an Jiaotong-Liverpool University Suzhou215123 China Suzhou Institute for Advanced Research University of Science and Technology of China Jiangsu Suzhou215123 China

Rational design of porous metal oxide films that serve as not only the scaffolds for light absorbers but also the transfer layer of photogenerated charges is essential for fabricating highly efficient photoanodes for photoelectrochemical (PEC) hydrogen generation. In this work, we report a facile one-step pyrolysis method which can convert Zn-based MOF to porous ZnO (m-ZnO) with rough surface and abundant oxygen vacancies (Ov). When incorporating core–shell quantum dots (QDs) as the light absorbers, the obtained photoanodes (m-ZnO@QDs) achieved outstanding PEC performance for hydrogen generation, exhibiting 1.6 times and 5.8 times higher saturated photocurrent density (Jsc) than those of conventional TiO2@QDs and ZnO@QDs photoanodes, respectively. Comprehensive optical and electrochemical measurements reveal that the rough surface of m-ZnO can significantly improve the light-harvesting capacity of corresponding photoanodes through surface-enhanced light scattering. Moreover, the Ov in m-ZnO facilitate the interfacial transfer of photogenerated electrons. Our findings indicate that the MOFs are valuable precursors for the preparation of porous films, offering a promising route to develop high-performance QDs-based PEC devices. © 2024 Institute of Process Engineering, Chinese Academy of sciences

关键词： Titanium dioxide

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Constructing layered composite magnets to achieve long-range magnetic coupling in nanocrystalline (SmZr)(FeCoTi)12/(SmPr)Co5 composites

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Materials Today Physics 2025年 55卷

作者： Liu, Lin Bian, Mengying Zhang, Xingfeng Li, Yuqing Xu, Xuerui Liu, Weiqiang Wu, Qiong Yue, Ming State Key Laboratory of Materials Low-Carbon Recycling Beijing University of Technology Beijing100124 China College of Materials Science and Engineering Key Laboratory of Advanced Functional Materials Ministry of Education of China Beijing University of Technology Beijing100124 China

Good magnetic coupling is the key to preparing high-performance nanocomposite permanent magnetic materials, which is an effective way to break the trade-off between magnetization and coercivity. This paper proposes a method to achieve good magnetic coupling by designing perpendicular interfaces and using micromagnetic simulations, leveraging both long-range dipolar and short-range exchange interactions. Flake-like (SmZr)(FeCoTi)12 and granular Sm0.6Pr0.4Co5 nanocrystalline powders were selected, and a layered composite magnet with excellent comprehensive magnetic properties was prepared by combining hot pressing and hot deformation processes. The prepared composite magnet exhibits significant magnetic anisotropy and good magnetic coupling effect. Furthermore, the factors affecting magnetic properties were explored by combining microstructural characterization with macroscopic magnetization analysis. Our findings also provide a reliable reference for the development of nanocrystalline composite permanent magnetic materials. © 2025

关键词： Nanocrystalline powders

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