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Preparation of Fe@C nanoparticles via hydrogen-oxygen explosion 通过氢氧爆炸制备 Fe@C 纳米粒子
IF 4.3 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-14 DOI: 10.1016/j.matchemphys.2024.130141
Yi Liu , Tiejun Zhao , Honghao Yan , Zhongyu Yang , Wenfeng Du , Linjie Tian
In order to study the growth process of Fe@C nanoparticles prepared by gas explosion method, experiments and numerical simulations of hydrogen-oxygen explosion were carried out. The influence of hydrogen concentration on the propagation of explosion wave, the variation of detonation parameters and the growth of Fe@C nanoparticles were analyzed. The results show that the hydrogen-oxygen explosion in a closed tube includes the propagation stage and the attenuation stage of the explosion wave, and they are greatly affected by the hydrogen concentration. When the hydrogen concentration increases from 66.7 vol% to 80 vol%, the detonation wave in the propagation stage will be replaced by a deflagration wave. The peak values of velocity, pressure, and temperature in the explosion process generally show a decreasing trend, and the attenuation speed in the attenuation stage gradually slows down after the explosion reaction. The morphology of Fe@C nanoparticles prepared by the hydrogen-oxygen explosion is closely related to the propagation and attenuation of explosion waves, and it can be controlled by adjusting the hydrogen concentration. When the hydrogen concentration in H2–O2 mixture gas is 66.7 vol%, the explosion reaction forms a severe temperature and pressure environment, and the deflagration wave in attenuation stage decays rapidly, as a result, the Fe@C nanoparticles were obtained. As the hydrogen concentration reaches 80 vol%, the velocity and attenuation speed of the deflagration wave in attenuation stage slows down, which prolongs the high-temperature time within the unit interval, and creates a relatively mild temperature and pressure environment for the growth of CNTs. Then the Fe@C nanoparticles with a large number of CNTs were prepared. This study provides a reference for the study of controlled preparation of Fe@C nanoparticles by gaseous detonation method.
为了研究气爆法制备的Fe@C纳米粒子的生长过程,进行了氢氧爆炸实验和数值模拟。分析了氢气浓度对爆炸波传播的影响、爆炸参数的变化以及Fe@C纳米粒子的生长过程。结果表明,封闭管内的氢氧爆炸包括爆炸波的传播阶段和衰减阶段,它们受氢气浓度的影响很大。当氢气浓度从 66.7 vol% 增加到 80 vol% 时,传播阶段的爆炸波将被爆燃波取代。爆炸过程中的速度、压力和温度峰值一般呈下降趋势,爆炸反应后衰减阶段的衰减速度逐渐减慢。氢氧爆炸制备的 Fe@C 纳米粒子的形貌与爆炸波的传播和衰减密切相关,可以通过调节氢气浓度来控制。当 H2-O2 混合气体中的氢浓度为 66.7 vol% 时,爆炸反应形成了恶劣的温度和压力环境,衰减阶段的爆燃波迅速衰减,从而获得了 Fe@C 纳米粒子。当氢气浓度达到 80 vol%时,衰减阶段爆燃波的速度和衰减速度减慢,延长了单位时间间隔内的高温时间,为 CNT 的生长创造了相对温和的温度和压力环境。然后制备出含有大量 CNTs 的 Fe@C 纳米粒子。该研究为气态爆轰法可控制备 Fe@C 纳米粒子的研究提供了参考。
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引用次数: 0
Influence of core fluorination on the phase properties of fan-like azobenzene based supramolecules, their cis-trans photoisomerization and photoluminescence dynamics 核心氟化对扇形偶氮苯基超分子的相特性、顺反光异构化和光致发光动力学的影响
IF 4.3 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-13 DOI: 10.1016/j.matchemphys.2024.130140
Vinayak Adimule , Kalpana Sharma , Vandna Sharma , Pankaj Kumar , Rangappa Keri , Rajeev Joshi , Santosh Nandi
The stimuli-responsive, low molecular weight, dynamically tunable photophysical features have long been an important objective that challenges chemists in synthesizing liquid crystal (LC) compounds. Herein, the effect of core fluorination on the mesomorphic behavior of fan-like azobenzene derivatives was reported. Two new series of azobenzene derivatives which differ from each other in the length of the terminal alkoxy side chain as well as fluorine (-F) group substitution on the azobenzene moiety were synthesized (3a-3c, 4a-4c) and molecular structures of the compounds were confirmed using various analytical techniques. Absorption spectra of the LC compounds 3b and 3c are characterized by ππ∗ transitions around 350–410 nm. The self-assembly of these LC compounds was investigated using polarized optical microscope (POM) and differential scanning colorimetry (DSC). The trans-to-cis photoisomerization of the LC compounds 3b and 3c occurs in these absorption bands. The trans-to-cis photoisomerization of LC compounds 3b and 3c showed 4 h and 24.5 h whereas, thermal cis-to-trans isomerization rates were found to be 90s and 100s resulting in tuning of mesophases. Room temperature photoluminescence (RTPL) of LC compounds 3b and 3c when excited at 220 nm, 230 nm and 240 nm showed several sharp/weak emission intensity bands. Both the LC compounds (3b, 3c) showed sharp blue emission bands and yellow/green/orange colored bands correspond to weak emission spectra when excited at 220 nm. Further, steady state photoluminescence (SSPL) spectra of these both LC compounds revealed sharp near edge emission bands and broad violet emission peaks with higher Stoke's shift as well as full width half maximum (FWHM). Fluorescence lifetime decay (FLD) studies of compound 3 b unveiled an average lifetime (τ) shuttle between 17.24 ns and 103.60 ns at various excitation wavelengths. However, FLD of LC compound 3c unveiled that the τ fluctuates between 27.00 ns and 102.56 ns at various excitation wavelengths. Quantum yield (QY) decreases for both the LC compounds with an increase in excitation wavelengths. The study proved the importance of the alkoxy side chain at one end of the aromatic ring and core fluorination as a significant tool to modify the LC behavior of azobenzene derivatives. Thus, synthesized azobenzene derivatives are potentially useful for developing permanent optical storage and display devices.
长期以来,刺激响应型、低分子量、动态可调的光物理特征一直是化学家合成液晶(LC)化合物所面临的重要挑战。本文报告了核心氟化对扇形偶氮苯衍生物介形行为的影响。研究人员合成了两个新系列的偶氮苯衍生物(3a-3c、4a-4c),这两个系列的偶氮苯衍生物在末端烷氧基侧链的长度以及偶氮苯分子上氟(-F)基团的取代程度上各不相同,并利用各种分析技术确认了这些化合物的分子结构。LC 化合物 3b 和 3c 的吸收光谱以 350-410 纳米波长附近的 ππ∗ 转变为特征。使用偏振光学显微镜(POM)和差示扫描比色法(DSC)对这些低聚物化合物的自组装进行了研究。LC 化合物 3b 和 3c 的反式-顺式光异构化发生在这些吸收带中。LC 化合物 3b 和 3c 的反式-顺式光异构化过程分别为 4 小时和 24.5 小时,而热顺式-反式异构化率分别为 90s 和 100s,这导致了介相的调整。在 220 nm、230 nm 和 240 nm 处激发时,液相色谱化合物 3b 和 3c 的室温光致发光(RTPL)显示出几条尖锐/微弱的发射光强度带。当在 220 纳米波长下激发时,两种 LC 化合物(3b 和 3c)都显示出尖锐的蓝色发射带和黄色/绿色/橙色带,这些带与弱发射光谱相对应。此外,这两种 LC 化合物的稳态光致发光(SSPL)光谱显示出尖锐的近边缘发射带和宽广的紫色发射峰,具有较高的斯托克偏移和全宽半最大值(FWHM)。化合物 3 b 的荧光寿命衰减(FLD)研究显示,在不同的激发波长下,其平均寿命(τ)穿梭于 17.24 ns 和 103.60 ns 之间。然而,LC 化合物 3c 的 FLD 显示,在不同的激发波长下,τ 在 27.00 ns 和 102.56 ns 之间波动。两种低浓化合物的量子产率(QY)都随着激发波长的增加而降低。研究证明,芳香环一端的烷氧基侧链和核心氟化是改变偶氮苯衍生物 LC 行为的重要工具。因此,合成的偶氮苯衍生物有望用于开发永久性光学存储和显示设备。
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引用次数: 0
Investigation of structural, thermal, and electrical properties of sodium-doped oxynitride glass-ceramics 掺钠氧氮化物玻璃陶瓷的结构、热和电特性研究
IF 4.3 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-10 DOI: 10.1016/j.matchemphys.2024.130139
Natalia Anna Wójcik , Abbas Saeed Hakeem , Zuzanna Mielke , Sharafat Ali
This study aimed to investigate the influence of Na2O addition on the structural, thermal, and electrical characteristics of oxynitride glass-ceramics within the Na–K–Mg–Ca–Al–Si–O–N system. Oxynitride glass-ceramic samples were prepared via spark plasma sintering (SPS) with sodium oxide doping levels ranging from 0 wt% to 12 wt%. FESEM analysis revealed changes in sample morphology with increasing sodium content, indicating the formation of granular structures and sodium-rich clusters in the glass matrix. XRD revealed the presence of nanocrystalline phases in doped samples, primarily (Na,Ca)(Si,Al)4O8. IR spectroscopy demonstrated changes in the glass network structure due to sodium, affecting both silicate and aluminum units. Increasing sodium content led to higher crystallinity and a corresponding decrease in sample density. The thermal expansion increased notably with sodium content, attributed to the disruptive effect of sodium ions on the glass-ceramics structure, while thermal conductivity decreased also attributed to this disruption. AC conductivity increased significantly with sodium, indicating enhanced ionic conductivity, while DC conductivity was observed in doped samples at higher temperatures, with activation energies consistent with ionic conduction mechanisms. The exponent-dependent (s) parameter decreased with higher sodium content, suggesting limited ion diffusion.
本研究旨在探讨 Na2O 的添加对 Na-K-Mg-Ca-Al-Si-O-N 系统中氮化物玻璃陶瓷的结构、热和电特性的影响。氧化氮玻璃陶瓷样品是通过火花等离子烧结(SPS)制备的,氧化钠掺杂水平从 0 wt% 到 12 wt%。FESEM 分析表明,随着钠含量的增加,样品的形态也发生了变化,表明玻璃基体中形成了颗粒结构和富钠簇。XRD 显示掺杂样品中存在纳米晶相,主要是 (Na,Ca)(Si,Al)4O8。红外光谱显示,钠使玻璃网络结构发生了变化,影响了硅酸盐和铝单元。钠含量的增加会导致结晶度的提高和样品密度的相应降低。热膨胀率随钠含量的增加而显著增加,这是由于钠离子对玻璃陶瓷结构的破坏作用,而热导率的降低也是由于这种破坏作用。交流电导率随钠含量的增加而显著提高,表明离子传导性增强,而在掺杂样品中,在较高温度下观察到直流电导率,其活化能与离子传导机制一致。与指数相关的 (s) 参数随着钠含量的增加而降低,这表明离子扩散受到了限制。
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引用次数: 0
Synthesis and application of Ho³⁺ doped BaGd₂ZnO₅ nanophosphors for enhanced latent fingerprint development and poroscopy 用于增强潜指纹显影和孔镜的掺杂 Ho³⁺ BaGd₂ZnO₅ 纳米磷的合成与应用
IF 4.3 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-10 DOI: 10.1016/j.matchemphys.2024.130127
S.C. Sharma
In this study, Ho³⁺-doped BaGd₂ZnO₅ (1–11 mol%) nanophosphors (BGZO:Ho3+ NPs) were synthesized through combustion synthesis, utilizing Spirulina leaf extract as a natural green fuel. Luminescence studies revealed that the BGZO:Ho³⁺ phosphors exhibit a strong green emission primarily resulting from the 5S25I8 transition of Ho³⁺ ions. The optimal doping concentration was found to be 7 mol % Ho³⁺, which yielded the highest luminescence efficiency. Furthermore, the CIE chromaticity coordinates for BGZO:7Ho³⁺ were accurately determined to be (0.2595, 0.7290), with a color purity (CP) of 99.98 %. These results indicate the potential of this material for producing high-quality green emissions suitable for solid-state lighting and display applications. Optimized BGZO:Ho3+ NPs were utilized for latent fingerprints (LFPs) development via the powder dusting method. Under 365 nm UV light, the NPs effectively revealed Level I-III fingerprints (FPs) details, including ridge patterns, minutiae, and sweat pore features, on various substrates such as glass, plastic, and metal. The high luminescence of BGZO:Ho3+ NPs under UV illumination offers a sensitive and non-destructive method for enhancing FPs visibility, making it a promising tool for forensic applications. In addition, this study focuses on FPs poroscopy, examining the detailed pore structure of LFPs for forensic identification. Using advanced imaging techniques, we analyzed sweat pore distribution, size, and shape across various substrates and conditions. A detailed poroscopic analysis of LFPs, focusing on key parameters such as pore interspacing (165–332 μm), pore size (4140–9956 μm2), shapes (elliptical, rhomboid, triangular, square and rectangular) and pore angle (167°–179°). Further, a mathematical model was developed using Python-based software to enable precise and accurate analysis of FPs, enhancing clarity and identification accuracy, supporting the uniqueness of FPs beyond ridge patterns. The results demonstrate the potential of poroscopy for enhancing FPs analysis by offering an additional layer of precise biometric data.
本研究利用螺旋藻叶提取物作为天然绿色燃料,通过燃烧合成法合成了掺杂Ho³⁺的BaGd₂ZnO₅(1-11 mol%)纳米荧光粉(BGZO:Ho3+ NPs)。发光研究表明,BGZO:Ho³⁺荧光粉表现出强烈的绿色发射,这主要源于 Ho³⁺ 离子的 5S2→5I8 转变。最佳掺杂浓度为 7 mol % Ho³⁺,发光效率最高。此外,BGZO:7Ho³⁺ 的 CIE 色度坐标被精确测定为 (0.2595, 0.7290),色纯度 (CP) 为 99.98%。这些结果表明,这种材料具有生产适用于固态照明和显示应用的高质量绿色光源的潜力。优化后的 BGZO:Ho3+ NPs 通过粉末撒粉法用于潜伏指纹(LFP)的显影。在 365 nm 紫外光下,该 NPs 能在玻璃、塑料和金属等不同基底上有效显示 I-III 级指纹(FPs)的细节,包括脊纹、细微特征和汗孔特征。在紫外光照射下,BGZO:Ho3+ NPs 发出高亮度的荧光,提供了一种灵敏且非破坏性的方法来提高指纹的可见度,使其成为一种很有前途的法医应用工具。此外,本研究还关注 FPs 的孔镜技术,研究 LFPs 的详细孔隙结构,用于法医鉴定。利用先进的成像技术,我们分析了不同基质和条件下的汗孔分布、大小和形状。对 LFP 进行了详细的孔镜分析,重点关注孔隙间距(165-332 μm)、孔隙大小(4140-9956 μm2)、形状(椭圆形、斜方形、三角形、正方形和长方形)和孔隙角度(167°-179°)等关键参数。此外,还使用基于 Python- 的软件开发了一个数学模型,以便对 FPs 进行精确和准确的分析,提高清晰度和识别准确性,支持脊状图案以外的 FPs 的独特性。研究结果表明,通过提供额外的精确生物识别数据,孔镜具有增强 FP 分析的潜力。
{"title":"Synthesis and application of Ho³⁺ doped BaGd₂ZnO₅ nanophosphors for enhanced latent fingerprint development and poroscopy","authors":"S.C. Sharma","doi":"10.1016/j.matchemphys.2024.130127","DOIUrl":"10.1016/j.matchemphys.2024.130127","url":null,"abstract":"<div><div>In this study, Ho³⁺-doped BaGd₂ZnO₅ (1–11 mol%) nanophosphors (BGZO:Ho<sup>3+</sup> NPs) were synthesized through combustion synthesis, utilizing <em>Spirulina</em> leaf extract as a natural green fuel. Luminescence studies revealed that the BGZO:Ho³⁺ phosphors exhibit a strong green emission primarily resulting from the <sup>5</sup>S<sub>2</sub>→<sup>5</sup>I<sub>8</sub> transition of Ho³⁺ ions. The optimal doping concentration was found to be 7 mol % Ho³⁺, which yielded the highest luminescence efficiency. Furthermore, the CIE chromaticity coordinates for BGZO:7Ho³⁺ were accurately determined to be (0.2595, 0.7290), with a color purity (CP) of 99.98 %. These results indicate the potential of this material for producing high-quality green emissions suitable for solid-state lighting and display applications. Optimized BGZO:Ho<sup>3+</sup> NPs were utilized for latent fingerprints (LFPs) development via the powder dusting method. Under 365 nm UV light, the NPs effectively revealed Level I-III fingerprints (FPs) details, including ridge patterns, minutiae, and sweat pore features, on various substrates such as glass, plastic, and metal. The high luminescence of BGZO:Ho<sup>3+</sup> NPs under UV illumination offers a sensitive and non-destructive method for enhancing FPs visibility, making it a promising tool for forensic applications. In addition, this study focuses on FPs poroscopy, examining the detailed pore structure of LFPs for forensic identification. Using advanced imaging techniques, we analyzed sweat pore distribution, size, and shape across various substrates and conditions. A detailed poroscopic analysis of LFPs, focusing on key parameters such as pore interspacing (165–332 μm), pore size (4140–9956 μm<sup>2</sup>), shapes (elliptical, rhomboid, triangular, square and rectangular) and pore angle (167°–179°). Further, a mathematical model was developed using <em>Python</em>-based software to enable precise and accurate analysis of FPs, enhancing clarity and identification accuracy, supporting the uniqueness of FPs beyond ridge patterns. The results demonstrate the potential of poroscopy for enhancing FPs analysis by offering an additional layer of precise biometric data.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"329 ","pages":"Article 130127"},"PeriodicalIF":4.3,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142663450","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Exploring the synergistic potential: A comprehensive review of MXene-Based composite electrocatalysts
IF 4.3 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-10 DOI: 10.1016/j.matchemphys.2024.130076
Mehdi Mehrpooya , Mozhgan Hadavand , Mohammad Reza Ganjali
MXenes, a prominent category of 2D materials consisting of transition metal carbides, nitrides, and carbonitrides, have garnered significant interest since the introduction of Ti3C2Tx. This fascination arises from their exceptional attributes like their high special surface area, superb electrical conductivity, and remarkable mechanical strength. These qualities have established MXenes as top materials for electrocatalysis, a critical component of clean energy conversion technologies. Crucially, MXenes serve as the foundation for the next generation of electrocatalysts, aiming at high activity, selectivity, and sustainability.
In electrocatalysis, MXene composites enhance the performance of various reactions, such as water splitting and fuel cell operations. When combined with metals, metal oxides, or other conductive materials, MXenes exhibit improved electrical conductivity and catalytic activity. These composites can achieve higher efficiency and selectivity in electrochemical reactions, making them suitable for sustainable energy applications. MXene composites also play an significant role in the development of supercapacitors, which are energy storage devices characterized by rapid charge and discharge capabilities. The high special surface area and excellent conductivity of MXenes increase charge storage and improve energy and power density. When MXene composites are mixed with materials such as polymers or other nanomaterials, they can further optimize these properties, leading to increased performance and longevity. Also in battery technology, MXene composites are used to improve the performance of anodes and cathodes. Their high capacity for ion storage and conduction contributes to higher energy density and faster charge/discharge rates. By combining MXenes with other materials, researchers are able to create advanced battery systems that overcome traditional limitations, resulting in batteries that are more efficient, durable, and capable of delivering higher performance. In this study MXene–Carbon composites, MXene-LDH composites, MXene-Polymer composites, MXene-MOF composites are reviewed and discussed. The versatility of MXenes is further enhanced when they are composited with various other materials. Such compositions allow for tailoring their innate properties, enabling a widespread range of applications. In terms of environmental implications, MXenes and their composites boast excellent reducibility, conductivity, and biocompatibility, making them very appropriate for use in environmental clean-up and protection applications.
{"title":"Exploring the synergistic potential: A comprehensive review of MXene-Based composite electrocatalysts","authors":"Mehdi Mehrpooya ,&nbsp;Mozhgan Hadavand ,&nbsp;Mohammad Reza Ganjali","doi":"10.1016/j.matchemphys.2024.130076","DOIUrl":"10.1016/j.matchemphys.2024.130076","url":null,"abstract":"<div><div>MXenes, a prominent category of 2D materials consisting of transition metal carbides, nitrides, and carbonitrides, have garnered significant interest since the introduction of Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>. This fascination arises from their exceptional attributes like their high special surface area, superb electrical conductivity, and remarkable mechanical strength. These qualities have established MXenes as top materials for electrocatalysis, a critical component of clean energy conversion technologies. Crucially, MXenes serve as the foundation for the next generation of electrocatalysts, aiming at high activity, selectivity, and sustainability.</div><div>In electrocatalysis, MXene composites enhance the performance of various reactions, such as water splitting and fuel cell operations. When combined with metals, metal oxides, or other conductive materials, MXenes exhibit improved electrical conductivity and catalytic activity. These composites can achieve higher efficiency and selectivity in electrochemical reactions, making them suitable for sustainable energy applications. MXene composites also play an significant role in the development of supercapacitors, which are energy storage devices characterized by rapid charge and discharge capabilities. The high special surface area and excellent conductivity of MXenes increase charge storage and improve energy and power density. When MXene composites are mixed with materials such as polymers or other nanomaterials, they can further optimize these properties, leading to increased performance and longevity. Also in battery technology, MXene composites are used to improve the performance of anodes and cathodes. Their high capacity for ion storage and conduction contributes to higher energy density and faster charge/discharge rates. By combining MXenes with other materials, researchers are able to create advanced battery systems that overcome traditional limitations, resulting in batteries that are more efficient, durable, and capable of delivering higher performance. In this study MXene–Carbon composites, MXene-LDH composites, MXene-Polymer composites, MXene-MOF composites are reviewed and discussed. The versatility of MXenes is further enhanced when they are composited with various other materials. Such compositions allow for tailoring their innate properties, enabling a widespread range of applications. In terms of environmental implications, MXenes and their composites boast excellent reducibility, conductivity, and biocompatibility, making them very appropriate for use in environmental clean-up and protection applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"332 ","pages":"Article 130076"},"PeriodicalIF":4.3,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743762","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Expansion of thermodynamic calculation principle of multi-component alloy and its application in the study of thermodynamic properties of the Cr–Mo–Nb–V high entropy alloy 多组分合金热力学计算原理的扩展及其在铬-钼-铌-钒高熵合金热力学性质研究中的应用
IF 4.3 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-09 DOI: 10.1016/j.matchemphys.2024.130131
Yiqing Wang, Cai Li, Ye Yuan, Yimao Yu, Kai Wang, Yuan Huang
In this paper, based on the improved Miedema model and the quaternary alloy calculation model expanded by Chou model, the activity calculation model of the ternary alloy system is extended to the quaternary alloy system through the ternary alloy activity calculation model of Wagner and Ma Zhongting et al. In addition, a new deviation function is used in the expanded quaternary alloy calculation model to calculate the thermodynamic properties of quaternary alloys, which meets the characteristics of both non-negativity and reducibility. Using the developed model, this paper calculates the thermodynamic data of each sub-binary, sub-ternary, and quaternary system in the Cr–Mo–Nb–V quaternary high entropy alloy system. Subsequently, this paper analyzes the interactions between components, predicts the possible precipitated phases in the alloy system, and explains the possibility of forming a solid solution in the alloy system. The final results are consistent with those shown in the literatures on studying the Cr–Mo–Nb–V quaternary alloy system, which verifies the applicability of the developed model in the miscible alloy system, enriches the thermodynamic database of Cr–Mo–Nb–V alloy, and provides theoretical reference and ideas for the design of multi-component alloys.
本文在改进的 Miedema 模型和由 Chou 模型扩展的四元合金计算模型的基础上,通过 Wagner 和马中亭等人的三元合金活度计算模型,将三元合金体系的活度计算模型扩展到四元合金体系,并在扩展的四元合金计算模型中使用了新的偏差函数来计算四元合金的热力学性质,该偏差函数同时满足了非负性和还原性的特点。本文利用所建立的模型,计算了 Cr-Mo-Nb-V 四元高熵合金体系中各个亚二元、亚三元和四元体系的热力学数据。随后,本文分析了成分之间的相互作用,预测了合金体系中可能出现的析出相,并解释了在合金体系中形成固溶体的可能性。最终结果与文献中研究铬-钼-铌-钒四元合金体系的结果一致,验证了所建立模型在混溶合金体系中的适用性,丰富了铬-钼-铌-钒合金的热力学数据库,为多组分合金的设计提供了理论参考和思路。
{"title":"Expansion of thermodynamic calculation principle of multi-component alloy and its application in the study of thermodynamic properties of the Cr–Mo–Nb–V high entropy alloy","authors":"Yiqing Wang,&nbsp;Cai Li,&nbsp;Ye Yuan,&nbsp;Yimao Yu,&nbsp;Kai Wang,&nbsp;Yuan Huang","doi":"10.1016/j.matchemphys.2024.130131","DOIUrl":"10.1016/j.matchemphys.2024.130131","url":null,"abstract":"<div><div>In this paper, based on the improved Miedema model and the quaternary alloy calculation model expanded by Chou model, the activity calculation model of the ternary alloy system is extended to the quaternary alloy system through the ternary alloy activity calculation model of Wagner and Ma Zhongting et al. In addition, a new deviation function is used in the expanded quaternary alloy calculation model to calculate the thermodynamic properties of quaternary alloys, which meets the characteristics of both non-negativity and reducibility. Using the developed model, this paper calculates the thermodynamic data of each sub-binary, sub-ternary, and quaternary system in the Cr–Mo–Nb–V quaternary high entropy alloy system. Subsequently, this paper analyzes the interactions between components, predicts the possible precipitated phases in the alloy system, and explains the possibility of forming a solid solution in the alloy system. The final results are consistent with those shown in the literatures on studying the Cr–Mo–Nb–V quaternary alloy system, which verifies the applicability of the developed model in the miscible alloy system, enriches the thermodynamic database of Cr–Mo–Nb–V alloy, and provides theoretical reference and ideas for the design of multi-component alloys.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"329 ","pages":"Article 130131"},"PeriodicalIF":4.3,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142663456","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effect of pressure-induced lattice distortion on physical properties of L10-FeNi ordered alloy 压力诱发的晶格畸变对 L10-FeNi 有序合金物理性质的影响
IF 4.3 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-09 DOI: 10.1016/j.matchemphys.2024.130137
Tai-min Cheng, Qing-qing Fan, Guo-qing chai, Xin-xin Zhang, Guo-liang Yu
The ground-state properties of tetragonal L10 type FeNi alloy have been thoroughly studied, while its physical properties under high pressure are poorly understood. Here, the effect of pressure on the structural, magnetic, mechanical and dynamical properties of L10-FeNi are systematically investigated from the first principles calculations. The critical pressure of ferromagnetic collapse is detected to be 250 GPa, and the system is mechanically and dynamically stable below the critical pressure. The pressure-induced lattice distortion is identified in the pressure range of 80–150 GPa. Within this pressure range, the magnetic moments of the system decrease dramatically, the elastic constants C12, C13, C33 and bulk modulus B show softening behavior, and consequently the ductility, longitudinal sound velocity, and acoustic Grüneisen constant exhibit softening behavior, while the elastic anisotropy increase sharply. Furthermore, there are significant variations in magnetocrystalline anisotropy, coercivity, maximum magnetic energy product and magnetic hardness parameters within the pressure range of lattice distortion. More interesting is the discovery that the pressure-induced lattice distortion triggers a transition from semi-hard to hard magnet near 130 GPa.
人们对四方 L10 型铁镍合金的基态性质进行了深入研究,但对其在高压下的物理性质却知之甚少。本文通过第一性原理计算,系统地研究了压力对 L10 型铁镍的结构、磁性、力学和动力学特性的影响。检测到铁磁塌缩的临界压力为 250 GPa,在临界压力以下系统的力学和动力学性质稳定。压力引起的晶格畸变在 80-150 GPa 的压力范围内被识别出来。在此压力范围内,系统的磁矩急剧下降,弹性常数 C12、C13、C33 和体积模量 B 呈现软化行为,因此延展性、纵向声速和声学格吕尼森常数呈现软化行为,而弹性各向异性急剧增加。此外,在晶格畸变的压力范围内,磁晶各向异性、矫顽力、最大磁能积和磁硬度参数也有显著变化。更有趣的是,在 130 GPa 附近,压力引起的晶格畸变引发了从半硬磁体到硬磁体的转变。
{"title":"Effect of pressure-induced lattice distortion on physical properties of L10-FeNi ordered alloy","authors":"Tai-min Cheng,&nbsp;Qing-qing Fan,&nbsp;Guo-qing chai,&nbsp;Xin-xin Zhang,&nbsp;Guo-liang Yu","doi":"10.1016/j.matchemphys.2024.130137","DOIUrl":"10.1016/j.matchemphys.2024.130137","url":null,"abstract":"<div><div>The ground-state properties of tetragonal <em>L</em>1<sub>0</sub> type FeNi alloy have been thoroughly studied, while its physical properties under high pressure are poorly understood. Here, the effect of pressure on the structural, magnetic, mechanical and dynamical properties of <em>L</em>1<sub>0</sub>-FeNi are systematically investigated from the first principles calculations. The critical pressure of ferromagnetic collapse is detected to be 250 GPa, and the system is mechanically and dynamically stable below the critical pressure. The pressure-induced lattice distortion is identified in the pressure range of 80–150 GPa. Within this pressure range, the magnetic moments of the system decrease dramatically, the elastic constants <em>C</em><sub>12</sub>, <em>C</em><sub>13</sub>, <em>C</em><sub>33</sub> and bulk modulus <em>B</em> show softening behavior, and consequently the ductility, longitudinal sound velocity, and acoustic Grüneisen constant exhibit softening behavior, while the elastic anisotropy increase sharply. Furthermore, there are significant variations in magnetocrystalline anisotropy, coercivity, maximum magnetic energy product and magnetic hardness parameters within the pressure range of lattice distortion. More interesting is the discovery that the pressure-induced lattice distortion triggers a transition from semi-hard to hard magnet near 130 GPa.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"329 ","pages":"Article 130137"},"PeriodicalIF":4.3,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142663449","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and characterization of synergetic Pd/MoO3–rGO hybrid material as efficient electrode for supercapacitor application 作为超级电容器应用的高效电极的协同 Pd/MoO3-rGO 混合材料的合成与表征
IF 4.3 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-09 DOI: 10.1016/j.matchemphys.2024.130134
Waritnan Wanchan , Gaurav Kumar Yogesh , Rungsima Yeetsorn , Yaowaret Maiket , Pankaj Koinkar
In this work, study synthesized Pd–rGO and Pd/MoO3–rGO nanocomposites via a one-pot hydrothermal method, serving as efficient electrodes for supercapacitor applications. Various analytical techniques, including XRD, XPS, HRTEM, BET, and Raman spectroscopy, were employed to characterize the structural, morphological, and physiochemical properties to assess the electrochemical supercapacitor performance of nanocomposite materials. The analyses confirmed that the charge transfer mechanism between the MoO3-NR with Pd-rGO in Pd/MoO3–rGO samples has significantly improved the electrochemical performance of Pd/MoO3–rGO by 2.7 times compared to Pd-rGO sample (105.00 F/g at 0.5 A/g). Remarkably, the Pd/MoO3–rGO hybrid material exhibited excellent electrochemical activity, boosting a specific capacitance of 291.50 F/g at a current density of 0.5 A/g, accompanied by energy density and power density values of 18.06 Wh/kg and 250.00 W/kg, respectively. Furthermore, it demonstrated noteworthy stability over prolonged usage, retaining 88.46 % of its capacity after 1000 cycles at a constant current density of 1.0 A/g. These findings underscore the promising potential of the Pd/MoO3–rGO nanocomposite as a highly effective electrode material for supercapacitors.
本研究通过一锅水热法合成了 Pd-rGO 和 Pd/MoO3-rGO 纳米复合材料,可用作超级电容器的高效电极。研究采用了多种分析技术,包括 XRD、XPS、HRTEM、BET 和拉曼光谱,对纳米复合材料的结构、形态和理化性质进行了表征,以评估其电化学超级电容器性能。分析证实,Pd/MoO3-rGO 样品中 MoO3-NR 与 Pd-rGO 之间的电荷转移机制显著提高了 Pd/MoO3-rGO 的电化学性能,与 Pd-rGO 样品相比提高了 2.7 倍(0.5 A/g 时为 105.00 F/g)。值得注意的是,Pd/MoO3-rGO 混合材料表现出卓越的电化学活性,在 0.5 A/g 的电流密度下,比电容达到 291.50 F/g,能量密度和功率密度值分别为 18.06 Wh/kg 和 250.00 W/kg。此外,它在长期使用中表现出了显著的稳定性,在恒定电流密度为 1.0 A/g 的条件下,经过 1000 次循环后,其容量仍能保持 88.46%。这些发现凸显了 Pd/MoO3-rGO 纳米复合材料作为超级电容器高效电极材料的巨大潜力。
{"title":"Synthesis and characterization of synergetic Pd/MoO3–rGO hybrid material as efficient electrode for supercapacitor application","authors":"Waritnan Wanchan ,&nbsp;Gaurav Kumar Yogesh ,&nbsp;Rungsima Yeetsorn ,&nbsp;Yaowaret Maiket ,&nbsp;Pankaj Koinkar","doi":"10.1016/j.matchemphys.2024.130134","DOIUrl":"10.1016/j.matchemphys.2024.130134","url":null,"abstract":"<div><div>In this work, study synthesized Pd–rGO and Pd/MoO<sub>3</sub>–rGO nanocomposites via a one-pot hydrothermal method, serving as efficient electrodes for supercapacitor applications. Various analytical techniques, including XRD, XPS, HRTEM, BET, and Raman spectroscopy, were employed to characterize the structural, morphological, and physiochemical properties to assess the electrochemical supercapacitor performance of nanocomposite materials. The analyses confirmed that the charge transfer mechanism between the MoO<sub>3</sub>-NR with Pd-rGO in Pd/MoO<sub>3</sub>–rGO samples has significantly improved the electrochemical performance of Pd/MoO<sub>3</sub>–rGO by 2.7 times compared to Pd-rGO sample (105.00 F/g at 0.5 A/g). Remarkably, the Pd/MoO<sub>3</sub>–rGO hybrid material exhibited excellent electrochemical activity, boosting a specific capacitance of 291.50 F/g at a current density of 0.5 A/g, accompanied by energy density and power density values of 18.06 Wh/kg and 250.00 W/kg, respectively. Furthermore, it demonstrated noteworthy stability over prolonged usage, retaining 88.46 % of its capacity after 1000 cycles at a constant current density of 1.0 A/g. These findings underscore the promising potential of the Pd/MoO<sub>3</sub>–rGO nanocomposite as a highly effective electrode material for supercapacitors.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"331 ","pages":"Article 130134"},"PeriodicalIF":4.3,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142721513","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Novel hybrid adsorbent for cationic dye decoloration: Zero-valent nickel nanoparticles supported on activated carbon incorporated in electrospun polyacrylonitrile nanofibers 用于阳离子染料脱色的新型混合吸附剂:电纺聚丙烯腈纳米纤维中的活性炭支持零价镍纳米粒子
IF 4.3 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-09 DOI: 10.1016/j.matchemphys.2024.130132
Badr M. Thamer , Faiz A. Al-aizari , Ibrahim A. Alnaser , Mohamed H. El-Newehy , Abdullah M. Al-Enizi
In this study, zero-valent nickel (ZVNi) supported on high porous activated carbon (HPAC) was successfully prepared and impregnated into polyacrylonitrile nanofibers (PAN NFs) by electrospinning to design nanofiber composite called ZVNi@HPAC/PAN NFs. The produced ZVNi@HPAC and PAN NFs its composite were characterized using a variety of characterization techniques, including FESEM, TEM, XRD, EDX, FTIR and TGA. The adsorption performance of the PAN NFs and ZVNi@HPAC/PAN NFs was evaluated under varying conditions of initial concentration of crystal violet dye (CV) (25–1000 mg/L), pH (3–10), temperature (25–40 °C), ionic strength (0.05–0.3 M) and time (5 min–24 h). The synergistic effect on adsorption performance resulting from the combination of the ZVNi@HPAC and PAN NFs was studied by batch adsorption test. Isothermal studies confirmed that the Langmuir model is the most accurate for simulating the results of crystal violet dye adsorption. The ZVNi@HPAC composite exhibited a high adsorption capacity (qmax) of 723.75 mg/g compared to 69.75 mg/g for pure PAN NFs at pH 10 and 40 °C. ZVNi@HPAC showed superior CV dye removal efficiency of 96 % even at high concentrations (300 mg/L), within a short time of 60 min, compared to 27 % efficiency for PAN NFs. The ZVNi@HPAC/PAN NFs exhibit high reusability by keeping adsorption performance at more than 98.79 % after ten reuse cycles.
本研究成功制备了支撑在高孔活性炭(HPAC)上的零价镍(ZVNi),并通过电纺丝将其浸渍到聚丙烯腈纳米纤维(PAN NFs)中,设计出名为 ZVNi@HPAC/PAN NFs 的纳米纤维复合材料。采用多种表征技术,包括 FESEM、TEM、XRD、EDX、FTIR 和 TGA,对制备的 ZVNi@HPAC 和 PAN NFs 复合材料进行了表征。在晶体紫染料(CV)初始浓度(25-1000 mg/L)、pH 值(3-10)、温度(25-40 °C)、离子强度(0.05-0.3 M)和时间(5 分钟-24 小时)不同的条件下,评估了 PAN NFs 和 ZVNi@HPAC/PAN NFs 的吸附性能。批量吸附试验研究了 ZVNi@HPAC 和 PAN NFs 组合对吸附性能产生的协同效应。等温研究证实,Langmuir 模型是模拟水晶紫染料吸附结果最准确的模型。在 pH 值为 10 和温度为 40 ℃ 的条件下,ZVNi@HPAC 复合材料的吸附容量(qmax)高达 723.75 mg/g,而纯 PAN 无纺布的吸附容量(qmax)仅为 69.75 mg/g。即使在高浓度(300 mg/L)下,ZVNi@HPAC 也能在 60 分钟的短时间内显示出 96% 的卓越 CV 染料去除率,而 PAN 无纺布的去除率仅为 27%。ZVNi@HPAC/PAN NFs 具有很高的重复利用率,经过十次重复利用后,其吸附性能仍保持在 98.79% 以上。
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引用次数: 0
Development of an efficient, lead-free piezoelectric nanogenerator utilizing PVDF: MnO2–Bi2WO6: RGO composite fiber for self-powered sensing and biomechanical energy harvesting 利用 PVDF 开发高效无铅压电纳米发电机:用于自供电传感和生物力学能量采集的 MnO2-Bi2WO6: RGO 复合纤维
IF 4.3 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-09 DOI: 10.1016/j.matchemphys.2024.130136
Y. Khazani , E. Rafiee , A. Samadi
In this study, we have fabricated a highly efficient, environmentally safe, and flexible piezoelectric nanogenerator (PENG) utilizing a composite material comprising manganese oxide-bismuth tungstate (MnO2–Bi2WO6), polyvinylidene fluoride (PVDF), and reduced graphene oxide (RGO) by an optimized electrospinning technique. The PENG constructed with aluminum-based electrodes demonstrates an open-circuit voltage of 5 V and a short-circuit current of 2 μA under the influence of a compressive force measuring 10 N at a frequency of 3 Hz. These measurements were 3.2 and 3.3 times higher, respectively, than those of the original PVDF PENG. Moreover, the optimized PENG achieved an instantaneous power density of 0.4 mW. The exceptional performance of the nanogenerator can be ascribed to the synergistic blend of the β-phase PVDF polymer, the non-centrosymmetric characteristics of MnO2–Bi2WO6 nanosheets, and the electrical conductivity provided by RGO. Additionally, to evaluate both its capacity for sensing and energy harvesting capabilities, the fabricated PENG was utilized for detecting diverse human movements and charging multiple capacitors. Observations revealed that mechanical stimulation could charge a capacitor with a capacity of 1 μF–5 V within 2.4 s, suggesting a viable platform for removing the requirement of an external power source for operating portable devices. As a result, the created PENG exhibits considerable promise and can serve as a viable substitute for traditional power sources in self-sustaining devices, providing its stability and flexibility.
在这项研究中,我们利用由氧化锰-钨酸铋 (MnO2-Bi2WO6)、聚偏二氟乙烯 (PVDF) 和还原氧化石墨烯 (RGO) 组成的复合材料,通过优化的电纺丝技术制造出了一种高效、环保、灵活的压电纳米发电机 (PENG)。使用铝基电极构建的 PENG 在频率为 3 Hz 的 10 N 压缩力的影响下,开路电压为 5 V,短路电流为 2 μA。这些测量结果分别是原始 PVDF PENG 的 3.2 倍和 3.3 倍。此外,优化后的 PENG 的瞬时功率密度达到了 0.4 mW。该纳米发电机的优异性能可归功于β相 PVDF 聚合物、MnO2-Bi2WO6 纳米片的非中心对称特性以及 RGO 提供的导电性的协同混合。此外,为了评估 PENG 的传感能力和能量收集能力,制作的 PENG 被用于检测各种人体运动并为多个电容器充电。观察结果表明,机械刺激可在 2.4 秒内为一个容量为 1 μF-5 V 的电容器充电,这表明这是一个可行的平台,无需外接电源即可操作便携式设备。因此,所创造的 PENG 具有相当大的前景,可作为自持设备中传统电源的可行替代品,具有稳定性和灵活性。
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Materials Chemistry and Physics
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