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Critical strain as a metric for crack propagation resistance in SiCf/SiC composites 临界应变作为 SiCf/SiC 复合材料抗裂纹扩展的指标
IF 2.9 Q1 MATERIALS SCIENCE, CERAMICS Pub Date : 2024-11-13 DOI: 10.1016/j.oceram.2024.100702
Jinping Cui, Kang Guan, Pinggen Rao
Comprehensive research on crack propagation in SiCf/SiC composites is essential for understanding fracture mechanisms, enhancing toughening capabilities, extending service life in engineering applications, and driving new methodologies and theories in strength design. Despite their importance, the defect sensitivity and crack propagation resistance (CPR) of SiCf/SiC composites remain underexplored, with the influence of component parameters on CPR still unclear. Herein, we develop a novel approach and propose a new three-dimensional finite element model that incorporates varying interface layer thicknesses and randomly distributed fibers, using the single-edged pre-crack beam method. By introducing the critical strain parameter, the model quantitatively evaluates fracture energy and the effects of mesoscopic components on CPR. Our findings provide valuable insights into optimizing the mesoscopic components for enhanced toughness in SiCf/SiC composites.
对碳化硅/碳化硅复合材料裂纹扩展的全面研究对于了解断裂机理、提高增韧能力、延长工程应用中的使用寿命以及推动强度设计的新方法和新理论至关重要。尽管 SiCf/SiC 复合材料的缺陷敏感性和抗裂纹扩展性(CPR)非常重要,但对其的研究仍然不足,而且成分参数对 CPR 的影响仍不明确。在此,我们开发了一种新方法,并提出了一种新的三维有限元模型,该模型采用单边预裂梁法,包含了不同的界面层厚度和随机分布的纤维。通过引入临界应变参数,该模型可定量评估断裂能量以及中观成分对 CPR 的影响。我们的研究结果为优化碳化硅/碳化硅复合材料的中观成分以提高韧性提供了宝贵的见解。
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引用次数: 0
Effect of water-to-quick setting cement ratio and aggregate size on mechanical properties and dimensional accuracy of binder jetting 3D-printed bodies 水-速凝水泥比和骨料粒度对粘结剂喷射三维打印体的机械性能和尺寸精度的影响
IF 2.9 Q1 MATERIALS SCIENCE, CERAMICS Pub Date : 2024-11-13 DOI: 10.1016/j.oceram.2024.100704
Mursaleen Shahid, Vincenzo M. Sglavo
Quick setting cement-based materials were produced in the present work using the binder jetting 3D printing (BJ3DP) technique with the aim at investigating how processing parameters like water-to-cement ratio and aggregate size affect the final properties of the products. Commercially available quick-setting cement and siliceous sand were utilized. Dimensional accuracy, compressive and flexural strength were measured for variable processing conditions and their individual effect was analysed. The results showed that the properties of printed parts are significantly influenced by the considered processing variables and, in particular, a larger water-to-cement ratio has a beneficial effect on the mechanical performances, the improvement being higher when coarser siliceous sand is used. It was also shown that the employment of finer sand results in more limited dimensional accuracy.
本研究采用粘结剂喷射三维打印(BJ3DP)技术生产水泥基速凝材料,旨在研究水灰比和骨料粒度等加工参数如何影响产品的最终性能。研究使用了市售的速凝水泥和硅砂。测量了不同加工条件下的尺寸精度、抗压强度和抗折强度,并分析了它们各自的影响。结果表明,印刷部件的性能受到所考虑的加工变量的显著影响,特别是较大的水灰比对机械性能有有利影响,当使用较粗的硅砂时,改善程度更高。研究还表明,使用较细的砂会导致尺寸精度更加有限。
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引用次数: 0
Metal organic frameworks derived core-shell structured C@TiC nanocomposites with excellent microwave absorption performance 具有优异微波吸收性能的金属有机框架衍生核壳结构 C@TiC 纳米复合材料
IF 2.9 Q1 MATERIALS SCIENCE, CERAMICS Pub Date : 2024-11-08 DOI: 10.1016/j.oceram.2024.100700
Yan Wang , Zhihe Xiao , Jian Gu , Weibin Sun , Junyang Jin , Xin Sun
With aim to prepare nano-microwave absorption material with excellent microwave absorption performance, core-shell structured C@TiC nanocomposites with tunable nanostructures and morphologies were successfully synthesized through one-step pyrolysis of the Ti-based MOFs precursors at a low temperature. Effects of various metal/linker ratio, solvent types and Hacac addition on the microstructures and properties of the C@TiC nanocomposites were thoroughly investigated, demonstrating that the TiC core-C shell structure could be effectively tailored. Compared to pure TiC nanoparticles, the C@TiC nanocomposites exhibited significantly improved microwave absorption performance, including the stronger RL peak of -35.64 dB (10.72 GHz) at 2.4 mm thicknesses and the enhanced effective microwave wave absorption width (EAB, RL≤-10 dB) spanning the entire C-band and X-band, which is ascribed to the better impedance matching and richer microwave loss mechanisms. As a result, C@TiC nanocomposites show great potential to be applied as absorbers with strong microwave absorption and wide absorption bandwidth.
为了制备具有优异微波吸收性能的纳米微波吸收材料,通过在低温下一步热解钛基MOFs前驱体,成功合成了具有可调纳米结构和形态的核壳结构C@TiC纳米复合材料。深入研究了不同金属/连接体比例、溶剂类型和 Hacac 添加量对 C@TiC 纳米复合材料微观结构和性能的影响,结果表明 TiC 核-壳结构可有效定制。与纯 TiC 纳米颗粒相比,C@TiC 纳米复合材料的微波吸收性能得到了显著改善,包括在厚度为 2.4 mm 时具有更强的 RL 峰值 -35.64 dB(10.72 GHz),有效微波吸收宽度(EAB,RL≤-10 dB)横跨整个 C 波段和 X 波段,这归因于更好的阻抗匹配和更丰富的微波损耗机制。因此,C@TiC 纳米复合材料在用作具有强微波吸收能力和宽吸收带宽的吸收体方面显示出巨大的应用潜力。
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引用次数: 0
Electrochemical investigations of decorated graphite felt electrodes with Nafion/TiO2 nanoparticles for vanadium redox flow battery: Improving electro-catalytic characteristics 用于钒氧化还原液流电池的 Nafion/TiO2 纳米颗粒装饰石墨毡电极的电化学研究:改善电催化特性
IF 2.9 Q1 MATERIALS SCIENCE, CERAMICS Pub Date : 2024-11-08 DOI: 10.1016/j.oceram.2024.100703
Mahboobeh Azadi , Mohammad Zarei-Jelyani , Mohammad Mohsen Loghavi , Mohsen Babaiee , Rahim Eqra
The present study aimed to investigate the effect of Nafion/TiO2 nanoparticles as an electrocatalyst on the electrochemical behavior of graphite felt (GF) electrodes in a vanadium redox flow battery. Various electrochemical tests, including cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and linear sweep voltammetry (LSV), were conducted to assess the performance of these electrodes at different concentrations of nanoparticles (2–4 g l-1). Additionally, X-ray diffraction, Fourier transform infrared spectroscopy, and field emission scanning electron microscopy were employed to analyze the chemical composition, bonding, and morphology of the decorated electrodes, respectively. The CV results revealed several effects of TiO2 nanoparticles on the GF electrode, such as increased peak intensity and shifted peak sites. As the concentration of nanoparticles increased, the peak intensity rose by up to 44%. Moreover, the potentials of the decorated electrodes shifted towards the favorable side compared to the GF electrode, with changes ranging from 18 to 84%. Overall, the optimal concentration of TiO2 nanoparticles (3 g l-1) exhibited excellent electrode performance, characterized by the highest calculated diffusion coefficient, greater reversibility, enhanced electron transfer kinetics, improved stability, lower over-potential, and the lowest activation energy for redox reactions. EIS results demonstrated a significant decrease in polarization resistance (67.2–70.8%) for the decorated electrodes. Furthermore, LSV measurements indicated that the utilization of nano-electrocatalysts effectively inhibited hydrogen evolution at negative potentials.
本研究旨在探讨 Nafion/TiO2 纳米颗粒作为电催化剂对钒氧化还原液流电池中石墨毡(GF)电极电化学行为的影响。为了评估这些电极在不同纳米颗粒浓度(2-4 g l-1)下的性能,进行了各种电化学测试,包括循环伏安法(CV)、电化学阻抗光谱法(EIS)和线性扫描伏安法(LSV)。此外,还采用 X 射线衍射、傅立叶变换红外光谱和场发射扫描电子显微镜分别分析了装饰电极的化学成分、键合和形态。CV 结果显示了 TiO2 纳米粒子对 GF 电极的一些影响,如峰值强度增加和峰值位移。随着纳米粒子浓度的增加,峰值强度最高上升了 44%。此外,与 GF 电极相比,装饰电极的电位向有利的一侧偏移,变化范围从 18% 到 84%。总体而言,最佳浓度的 TiO2 纳米粒子(3 g l-1)表现出优异的电极性能,其特点是计算扩散系数最高、可逆性更高、电子转移动力学增强、稳定性提高、过电位降低以及氧化还原反应活化能最低。EIS 结果表明,装饰电极的极化电阻显著降低(67.2%-70.8%)。此外,LSV 测量表明,利用纳米电催化剂可有效抑制负电位下的氢演化。
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引用次数: 0
Comprehensive investigation into thermal stability of AB-type bio- carbonate hydroxyapatite synthesized via heat-treated bovine bone 通过热处理牛骨合成的 AB 型生物碳酸盐羟基磷灰石热稳定性的综合研究
IF 2.9 Q1 MATERIALS SCIENCE, CERAMICS Pub Date : 2024-11-07 DOI: 10.1016/j.oceram.2024.100701
Hassanen Jaber , Mohanad H. Mousa , Awais Qadir , Ján Dusza , László Tóth , Péter Pinke , Tünde Kovács
This study investigates the thermal stability and structural changes of AB-type carbonate-hydroxyapatite (AB-type CHA) prepared from heat-treated bovine bone occurring during calcination at 1000, 1100, 1200, and 1300 °C. The structural phase changes and morphological properties of the calcined AB-type CHA samples were assessed by SEM/EDX, XRD, FTIR, and Raman spectroscopy. The findings highlighted that the decomposition of AB-type CHA undergoes three stages: Dehydroxylation, formation of A-type carbonate-hydroxyapatite (A-type CHA), and decomposition. Pure AB-type CHA was stable in a vacuum atmosphere, and no decomposition occurred at temperatures up to 1000 °C. Dehydroxylation and formation of A-type CHA occurred at 1100 °C. The AB-type CHA partially decomposed at a temperature of 1200 °C. A-type CHA, tricalcium phosphate (α-TCP), and tetracalcium phosphate (TTCP) were the main products of the decomposition reactions, and tricalcium phosphate (β-TCP) was also detected in the system. After sintering at 1300 °C, the AB-type CHA was completely decomposed and converted into α-TCP, β-TCP, and TTCP.
本研究探讨了在 1000、1100、1200 和 1300 °C 煅烧过程中从热处理牛骨制备的 AB 型碳酸盐羟基磷灰石(AB 型 CHA)的热稳定性和结构变化。煅烧后的 AB 型 CHA 样品的结构相变化和形态特性由 SEM/EDX、XRD、傅立叶变换红外光谱和拉曼光谱进行评估。研究结果表明,AB 型 CHA 的分解经历了三个阶段:脱羟基、形成 A 型碳酸盐-羟基磷灰石(A 型 CHA)和分解。纯 AB 型 CHA 在真空环境中稳定,在高达 1000 °C 的温度下不会发生分解。在 1100 °C 时发生脱羟基反应并形成 A 型 CHA。AB 型 CHA 在 1200 °C 的温度下部分分解。A 型 CHA、磷酸三钙(α-TCP)和磷酸四钙(TTCP)是分解反应的主要产物,体系中还检测到磷酸三钙(β-TCP)。在 1300 °C 烧结后,AB 型 CHA 完全分解并转化为 α-TCP、β-TCP 和 TTCP。
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引用次数: 0
3D printing of NMC-based patterned electrodes by inkjet printing 通过喷墨打印技术三维打印基于 NMC 的图案化电极
IF 2.9 Q1 MATERIALS SCIENCE, CERAMICS Pub Date : 2024-11-06 DOI: 10.1016/j.oceram.2024.100699
Kinga Sztymela , Manuella Cerbelaud , Pierre-Marie Geffroy , Yolande Murat , Marguerite Bienia , Fabrice Rossignol
One interesting way of enhancing the properties of lithium-ion batteries is to produce electrodes with a 3D design. The aim of the 3D design is to allow the electrolyte to penetrate through the electrode volume, increasing the surface-to-volume ratio and reducing ion diffusion paths. To achieve these designs, additive shaping processes are promising. In this article, we analyze the possibility of printing 3D structured electrodes using inkjet printing. The study focuses on Nickel Cobalt Manganese (NMC) based electrodes, commonly used as cathode materials. The importance of initial powder size and formulation will be discussed in terms of printability. Finally, we show that it is possible to print 3D structures using NMC inks. Improvements need to be made to ensure greater printing stability.
提高锂离子电池性能的一个有趣方法是生产三维设计的电极。三维设计的目的是让电解液渗透到电极体积中,提高表面体积比,减少离子扩散路径。要实现这些设计,增材成型工艺大有可为。在本文中,我们分析了使用喷墨打印技术打印三维结构电极的可能性。研究重点是常用于阴极材料的镍钴锰(NMC)基电极。我们将从可打印性的角度讨论初始粉末尺寸和配方的重要性。最后,我们将展示使用 NMC 油墨打印三维结构的可能性。为确保更高的打印稳定性,还需要进行改进。
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引用次数: 0
Microstructures, phase and mechanical characterisation of Al2O3-ZrO2-TiO2 coating produced by atmospheric plasma spraying 大气等离子喷涂法生产的 Al2O3-ZrO2-TiO2 涂层的微结构、相和力学特性
IF 2.9 Q1 MATERIALS SCIENCE, CERAMICS Pub Date : 2024-10-21 DOI: 10.1016/j.oceram.2024.100698
Cynthia Sin Ting Chang , Marcus Wyss , Michal Andrzejewski , Geoffrey Darut , Lukas Graf , Vladimir Novak , Margie Olbinado , Susanne Erpel , Alexander Vogel , Simon Bode , Michael de Wild , Armando Salito
The microstructure, crystallographic phases, and mechanical properties of a newly developed Al2O3 – TiO2 – ZrO2 ternary ceramic coating were characterized. The coatings were produced by atmospheric plasma spraying as a preblended powder on Ti-6Al-4 V substrates using the new generation of the Debye-Larmor cascaded plasma torch. The 400 μm thick as-sprayed ternary ceramic coating is compact and neither delamination nor inter-/trans-granular cracks were found. The coating consists of single phase α-Al2O3, monoclinic m-ZrO2, and a nanocrystalline dual phase structure of α-Al2O3 and m-ZrO2. Ti is either present as ZrTiO4 or as solute in the dual phase. Cracking from the tip of the indent is rare and delamination was not observed after the progressive scratch test. The coating has potential in high wear applications for example in medical devices.
对新开发的 Al2O3 - TiO2 - ZrO2 三元陶瓷涂层的微观结构、晶相和机械性能进行了表征。涂层是使用新一代 Debye-Larmor 级联等离子体喷枪在 Ti-6Al-4 V 基底上通过大气等离子体喷涂预混合粉末制得的。喷涂厚度为 400 μm 的三元陶瓷涂层非常致密,既未发现分层,也未发现晶间/晶间裂纹。涂层由单相 α-Al2O3、单斜 m-ZrO2 以及 α-Al2O3 和 m-ZrO2 的纳米晶双相结构组成。钛要么以 ZrTiO4 的形式存在,要么作为溶质存在于双相中。在渐进式划痕测试后,很少出现从压痕尖端开裂的情况,也未观察到分层现象。这种涂层具有高磨损应用的潜力,例如在医疗设备中的应用。
{"title":"Microstructures, phase and mechanical characterisation of Al2O3-ZrO2-TiO2 coating produced by atmospheric plasma spraying","authors":"Cynthia Sin Ting Chang ,&nbsp;Marcus Wyss ,&nbsp;Michal Andrzejewski ,&nbsp;Geoffrey Darut ,&nbsp;Lukas Graf ,&nbsp;Vladimir Novak ,&nbsp;Margie Olbinado ,&nbsp;Susanne Erpel ,&nbsp;Alexander Vogel ,&nbsp;Simon Bode ,&nbsp;Michael de Wild ,&nbsp;Armando Salito","doi":"10.1016/j.oceram.2024.100698","DOIUrl":"10.1016/j.oceram.2024.100698","url":null,"abstract":"<div><div>The microstructure, crystallographic phases, and mechanical properties of a newly developed Al<sub>2</sub>O<sub>3</sub> – TiO<sub>2</sub> – ZrO<sub>2</sub> ternary ceramic coating were characterized. The coatings were produced by atmospheric plasma spraying as a preblended powder on Ti-6Al-4 V substrates using the new generation of the Debye-Larmor cascaded plasma torch. The 400 μm thick as-sprayed ternary ceramic coating is compact and neither delamination nor inter-/trans-granular cracks were found. The coating consists of single phase α-Al<sub>2</sub>O<sub>3</sub>, monoclinic m-ZrO<sub>2,</sub> and a nanocrystalline dual phase structure of α-Al<sub>2</sub>O<sub>3</sub> and m-ZrO<sub>2</sub>. Ti is either present as ZrTiO<sub>4</sub> or as solute in the dual phase. Cracking from the tip of the indent is rare and delamination was not observed after the progressive scratch test. The coating has potential in high wear applications for example in medical devices.</div></div>","PeriodicalId":34140,"journal":{"name":"Open Ceramics","volume":"20 ","pages":"Article 100698"},"PeriodicalIF":2.9,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142531378","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Tri-axial magnetic alignment and magnetic anisotropies in misfit-layered calcium-based cobaltites doped with rare-earth ions 掺杂稀土离子的错位层状钙基钴酸盐的三轴磁力排列和磁各向异性
IF 2.9 Q1 MATERIALS SCIENCE, CERAMICS Pub Date : 2024-10-16 DOI: 10.1016/j.oceram.2024.100697
Walid Bin Ali, Shintaro Adachi, Fumiko Kimura, Shigeru Horii
In this study, we introduce an original method for quantifying tri-axial magnetic anisotropy in [Ca2CoO3-δ]0.62CoO2, and its rare earth (RE)-doped variants, [(Ca1-xREx)2CoO3-δ]0.62CoO2, utilizing a modulated rotating magnetic field of 10 T. Our findings reveal a significant correlation between the magnetic anisotropy and local structure of RE ions, particularly bond lengths and coordination numbers, which influence the magnetization axes of these magnetically aligned powders. We introduce an analytical methodology employing linear equations to calculate the magnetic susceptibilities along distinct crystallographic axes, enabling the prediction of tri-axial magnetic anisotropies at elevated concentrations of Er ions. This research not only advances our understanding of magnetic anisotropy control but also paves the way for the successful fabrication of triaxially-aligned ceramics using magneto-science techniques.
在本研究中,我们介绍了一种利用 10 T 调制旋转磁场量化[Ca2CoO3-δ]0.62CoO2 及其掺杂稀土 (RE) 的变体[(Ca1-xREx)2CoO3-δ]0.62CoO2 的三轴磁各向异性的独创方法。我们的研究结果表明,磁各向异性与 RE 离子的局部结构(尤其是键长和配位数)之间存在着显著的相关性,而键长和配位数会影响这些磁性排列粉末的磁化轴。我们引入了一种分析方法,利用线性方程计算沿不同结晶轴的磁感应强度,从而能够预测高浓度铒离子的三轴磁各向异性。这项研究不仅加深了我们对磁各向异性控制的理解,还为利用磁科学技术成功制造三轴排列陶瓷铺平了道路。
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引用次数: 0
Thermal properties of MB2-WC (M = Ti, Zr, Hf) and tungsten and their stability after deuterium plasma exposure MB2-WC (M = Ti、Zr、Hf)和钨的热特性及其在氘等离子体暴露后的稳定性
IF 2.9 Q1 MATERIALS SCIENCE, CERAMICS Pub Date : 2024-10-10 DOI: 10.1016/j.oceram.2024.100696
Pietro Galizia , Andrea Uccello , Francesco Ghezzi , Luca Labate , Bruno Tiribilli , Ondrej Hanzel , Martina Salvadori , Fernando Brandi , Simone Failla , Cesare Melandri , Anna Cremona , Matteo Pedroni , Marco De Angeli , Enrico Perelli Cippo , Leonida Antonio Gizzi , Peter Tatarko , Diletta Sciti
The thermal properties of ultra-high temperature ceramics (UHTCs) in the MB2-WC (M = Ti, Zr, Hf) system and tungsten were studied for potential application as plasma-facing materials in fusion power plants. The sintered UHTC and tungsten samples were subjected to deuterium plasma or protons irradiation. Thermal diffusivity was measured using the laser flash method, and superficial thermal conductivity was analyzed through atomic force microscopy. Results showed that the thermal properties did not degrade when exposed to relevant environments and remained stable over a range of temperatures, unlike the reference tungsten material. Thermal conductivity ranged from 61 to 68 W m−1 K−1 for TiB2-2(WC-6Co), from 53 to 63 W m−1 K−1 for ZrB2-6WC, from 67 to 75 W m−1 K−1 for HfB2-6WC, and from 180 to 119 W m−1 K−1 for tungsten across the temperature range from room temperature to 1200 °C. The increasing trend of thermal effusivity, over 19000 J s−0.5 m−2 K−1 at 1200 °C, justifies further testing and of UHTC materials for fusion applications.
研究了MB2-WC(M = Ti、Zr、Hf)系超高温陶瓷(UHTC)和钨的热特性,以探讨其作为等离子体面材料应用于核聚变发电厂的可能性。对烧结的超高纯钛和钨样品进行了氘等离子体或质子辐照。使用激光闪光法测量了热扩散率,并通过原子力显微镜分析了表面热导率。结果表明,与参考钨材料不同,热性能在暴露于相关环境时不会退化,并且在一定温度范围内保持稳定。在室温至 1200 °C 的温度范围内,TiB2-2(WC-6Co) 的热导率介于 61 至 68 W m-1 K-1 之间,ZrB2-6WC 的热导率介于 53 至 63 W m-1 K-1 之间,HfB2-6WC 的热导率介于 67 至 75 W m-1 K-1 之间,钨的热导率介于 180 至 119 W m-1 K-1 之间。热效率呈上升趋势,在 1200 ℃ 时超过 19000 J s-0.5 m-2 K-1,这证明有理由对用于聚变应用的超高导热系数材料进行进一步测试。
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引用次数: 0
Specifics of Al substitution into boron carbide: A DFT study 铝取代碳化硼的特异性:DFT 研究
IF 2.9 Q1 MATERIALS SCIENCE, CERAMICS Pub Date : 2024-10-10 DOI: 10.1016/j.oceram.2024.100695
Oleksandr Vasiliev, Vladyslav Bilyi
Boron carbide (B4C), known for its hardness and low density, is prone to local amorphization under high non-hydrostatic loads, limiting its applications. Aluminum doping is promising due to aluminum's atomic size, fitting into the B4C crystal lattice, particularly the intericosahedra chain, potentially reducing amorphization. This work uses first-principles calculations to study aluminum placement in B4C. We examine the potential for Al substitution in the icosahedron and intericosahedra chain, identifying possible locations. Results show that aluminum can't replace atoms in the icosahedron, but substituting one central atom in the intericosahedra chain with aluminum is energetically favorable and likely changes the chain configuration to an angular one. Additionally, aluminum can substitute one carbon in the (C-B-C) chain of B12(C-B-C) boron carbide. Comparative analysis suggests these configurations may coexist. Our study offers a theoretical model that can guide future experimental efforts and provides valuable insights into the structural specifics of aluminum-doped boron carbide.
碳化硼(B4C)以硬度高、密度低著称,但在高非静水负载下容易发生局部非晶化,从而限制了其应用。由于铝的原子尺寸与 B4C 晶格(尤其是二十面体链)相匹配,因此掺铝很有前景,有可能减少非晶化。这项研究利用第一原理计算来研究铝在 B4C 中的位置。我们研究了铝在二十面体和二十面体间链中的替代潜力,确定了可能的位置。结果表明,铝不能取代二十面体中的原子,但用铝取代二十面体间链中的一个中心原子在能量上是有利的,并有可能将链构型改变为角构型。此外,铝还可以替代 B12(C-B-C)碳化硼(B12(C-B-C))链中的一个碳。比较分析表明,这些构型可能共存。我们的研究提供了一个可以指导未来实验工作的理论模型,并为了解掺铝碳化硼的结构特征提供了宝贵的见解。
{"title":"Specifics of Al substitution into boron carbide: A DFT study","authors":"Oleksandr Vasiliev,&nbsp;Vladyslav Bilyi","doi":"10.1016/j.oceram.2024.100695","DOIUrl":"10.1016/j.oceram.2024.100695","url":null,"abstract":"<div><div>Boron carbide (B<sub>4</sub>C), known for its hardness and low density, is prone to local amorphization under high non-hydrostatic loads, limiting its applications. Aluminum doping is promising due to aluminum's atomic size, fitting into the B<sub>4</sub>C crystal lattice, particularly the intericosahedra chain, potentially reducing amorphization. This work uses first-principles calculations to study aluminum placement in B<sub>4</sub>C. We examine the potential for Al substitution in the icosahedron and intericosahedra chain, identifying possible locations. Results show that aluminum can't replace atoms in the icosahedron, but substituting one central atom in the intericosahedra chain with aluminum is energetically favorable and likely changes the chain configuration to an angular one. Additionally, aluminum can substitute one carbon in the (C-B-C) chain of B<sub>12</sub>(C-B-C) boron carbide. Comparative analysis suggests these configurations may coexist. Our study offers a theoretical model that can guide future experimental efforts and provides valuable insights into the structural specifics of aluminum-doped boron carbide.</div></div>","PeriodicalId":34140,"journal":{"name":"Open Ceramics","volume":"20 ","pages":"Article 100695"},"PeriodicalIF":2.9,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142433441","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Open Ceramics
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