Pub Date : 2024-09-10DOI: 10.1016/j.mtcomm.2024.110302
Ismail Badran, Maan Omar Al-Ejli
The 4R concept (reduce, reuse, recycle and repurpose) in water management necessitates innovative adsorption techniques that utilize sustainable and natural materials. This study investigates the use of natural sawdust embedded in magnetic iron oxide to treat wastewater. The performance of the newly synthesized FeO/sawdust adsorbent was also compared to the native FeO and FeO/MWCNT. Methyl Green (MG) was used as a model pollutant due to its wide use and potential toxicity. The new adsorbents demonstrated a high removal efficiency that exceeds 97 % under ambient conditions. The study investigates the effect of pH on adsorption, revealing a significant shift in removal efficiency as pH increases, with an optimal pH of around 7. The pH dependence is explained based on the point-of-zero-charge of the FeO adsorbent and the structure of the dye. The thermodynamic parameters (Δ°, Δ°, and Δ°) of adsorption were determined through a temperature study. The adsorption equilibrium was found to be endothermic, therefore preferring elevated temperatures. Because the adsorption data of the study exhibited S-shaped-like curves, sigmoidal models were used to describe the adsorption isotherms. This provided new insights into the competitive adsorption mechanisms acting on the heterogeneous FeO/sawdust surfaces. The kinetics study indicates rapid and efficient adsorption with pseudo-second-order reaction. The half-life of the reaction was as low as 4.8 min. The findings suggest a rapid, highly efficient and sustainable method to remove organic pollutants from wastewater.
{"title":"Efficient adsorptive removal of methyl green using Fe3O4/sawdust/MWCNT: Explaining sigmoidal behavior","authors":"Ismail Badran, Maan Omar Al-Ejli","doi":"10.1016/j.mtcomm.2024.110302","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110302","url":null,"abstract":"The 4R concept (reduce, reuse, recycle and repurpose) in water management necessitates innovative adsorption techniques that utilize sustainable and natural materials. This study investigates the use of natural sawdust embedded in magnetic iron oxide to treat wastewater. The performance of the newly synthesized FeO/sawdust adsorbent was also compared to the native FeO and FeO/MWCNT. Methyl Green (MG) was used as a model pollutant due to its wide use and potential toxicity. The new adsorbents demonstrated a high removal efficiency that exceeds 97 % under ambient conditions. The study investigates the effect of pH on adsorption, revealing a significant shift in removal efficiency as pH increases, with an optimal pH of around 7. The pH dependence is explained based on the point-of-zero-charge of the FeO adsorbent and the structure of the dye. The thermodynamic parameters (Δ°, Δ°, and Δ°) of adsorption were determined through a temperature study. The adsorption equilibrium was found to be endothermic, therefore preferring elevated temperatures. Because the adsorption data of the study exhibited S-shaped-like curves, sigmoidal models were used to describe the adsorption isotherms. This provided new insights into the competitive adsorption mechanisms acting on the heterogeneous FeO/sawdust surfaces. The kinetics study indicates rapid and efficient adsorption with pseudo-second-order reaction. The half-life of the reaction was as low as 4.8 min. The findings suggest a rapid, highly efficient and sustainable method to remove organic pollutants from wastewater.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268278","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}
Pub Date : 2024-09-10DOI: 10.1016/j.mtcomm.2024.110394
Yongyi Xu, Yingying Fu, Xiaxia Gong, Jing Xu, Wei Liu
Anode materials are essential for the advancement of sodium-ion batteries (NIBs). This study comprehensively evaluates the biphenylene network (BP) as a promising anode material using first-principles calculations. Density functional theory (DFT) results reveal that sodium (Na) ions stably adsorb on BP surfaces, with adsorption energies ranging from −1.29 eV to −2.92 eV, due to effective charge transfer and hybridization between Na () and carbon () orbitals. The diffusion barriers for Na ion migration are 0.31 eV for the monolayer and 0.76 eV for the bilayer, with optimal paths involving the C8-ring and passing through C6- or C4-rings. Notably, edge sites were found to provide strong Na adsorption on monolayer BP nanoribbon, with low diffusion barriers (0.36 eV), revealing the critical role of edge configurations in enhancing the BP performance as an anode material. The theoretical capacity of Na on the BP monolayer is 908.52 mAh·g⁻¹, surpassing many other two-dimensional materials, and the average open circuit voltage (OCV) is 0.64 V. Overall, BP offers high Na storage capacity, low diffusion barriers, and suitable OCV, positioning it as a strong candidate for high-performance NIB anodes.
负极材料对于钠离子电池（NIB）的发展至关重要。本研究利用第一性原理计算全面评估了联苯网络（BP）作为一种有前途的负极材料。密度泛函理论（DFT）结果表明，由于钠（）和碳（）轨道之间有效的电荷转移和杂化，钠（Na）离子能稳定地吸附在 BP 表面，吸附能在 -1.29 eV 至 -2.92 eV 之间。Na 离子迁移的扩散障碍在单层中为 0.31 eV，在双层中为 0.76 eV，最佳路径涉及 C8 环，并通过 C6 环或 C4 环。值得注意的是，研究发现边缘位点在单层 BP 纳米带上对 Na 的吸附力很强，扩散阻力很低（0.36 eV），这揭示了边缘构型在提高 BP 作为阳极材料的性能方面所起的关键作用。BP 单层上 Na 的理论容量为 908.52 mAh-g-¹，超过了许多其他二维材料，平均开路电压（OCV）为 0.64 V。总体而言，BP 具有高 Na 储存能力、低扩散障碍和合适的开路电压，是高性能 NIB 阳极的有力候选材料。
{"title":"Insights into Na ion adsorption and diffusion in biphenylene as an anode material for sodium-ion batteries: A first-principles study","authors":"Yongyi Xu, Yingying Fu, Xiaxia Gong, Jing Xu, Wei Liu","doi":"10.1016/j.mtcomm.2024.110394","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110394","url":null,"abstract":"Anode materials are essential for the advancement of sodium-ion batteries (NIBs). This study comprehensively evaluates the biphenylene network (BP) as a promising anode material using first-principles calculations. Density functional theory (DFT) results reveal that sodium (Na) ions stably adsorb on BP surfaces, with adsorption energies ranging from −1.29 eV to −2.92 eV, due to effective charge transfer and hybridization between Na () and carbon () orbitals. The diffusion barriers for Na ion migration are 0.31 eV for the monolayer and 0.76 eV for the bilayer, with optimal paths involving the C8-ring and passing through C6- or C4-rings. Notably, edge sites were found to provide strong Na adsorption on monolayer BP nanoribbon, with low diffusion barriers (0.36 eV), revealing the critical role of edge configurations in enhancing the BP performance as an anode material. The theoretical capacity of Na on the BP monolayer is 908.52 mAh·g⁻¹, surpassing many other two-dimensional materials, and the average open circuit voltage (OCV) is 0.64 V. Overall, BP offers high Na storage capacity, low diffusion barriers, and suitable OCV, positioning it as a strong candidate for high-performance NIB anodes.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268273","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}
The study examined the diffusion mitigation effect and mechanical properties of a Mo interlayer, prepared by magnetron sputtering, as a Cr-Zr diffusion barrier through annealing experiments and ring compression tests. The results indicate that the existence of the Mo interlayer significantly alleviates the interdiffusion of Cr-Zr, and this effect increases with a thicker Mo interlayer. After high-temperature diffusion at 1332 ℃, the Cr/Mo-coated sample exhibited the formation of Cr, Cr (Mo) solid solution, CrZr Laves phase, Cr-Mo-Zr diffusion region, and Zr substrate structures. During ring compression tests, the Cr/Mo coating remained firmly bonded to the Zr alloy cladding tubes, even under significant ring deformation. The Mo layer has the mechanical potential to serve as a diffusion barrier for Cr-Zr. The details of Mo as a diffusion barrier are discussed.
{"title":"Effect of Mo interlayer on the diffusion behavior and mechanical property of Cr-coated Zr alloy cladding tubes","authors":"Yuxin Zhong, Shixin Gao, Sha Zhao, Xiangyu Gui, Lihong Zhai, Moyijie Huang, Ping Chen, Chunyu Yin, Liang He, Jijun Yang, Kun Zhang","doi":"10.1016/j.mtcomm.2024.110393","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110393","url":null,"abstract":"The study examined the diffusion mitigation effect and mechanical properties of a Mo interlayer, prepared by magnetron sputtering, as a Cr-Zr diffusion barrier through annealing experiments and ring compression tests. The results indicate that the existence of the Mo interlayer significantly alleviates the interdiffusion of Cr-Zr, and this effect increases with a thicker Mo interlayer. After high-temperature diffusion at 1332 ℃, the Cr/Mo-coated sample exhibited the formation of Cr, Cr (Mo) solid solution, CrZr Laves phase, Cr-Mo-Zr diffusion region, and Zr substrate structures. During ring compression tests, the Cr/Mo coating remained firmly bonded to the Zr alloy cladding tubes, even under significant ring deformation. The Mo layer has the mechanical potential to serve as a diffusion barrier for Cr-Zr. The details of Mo as a diffusion barrier are discussed.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268271","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}
Pub Date : 2024-09-10DOI: 10.1016/j.mtcomm.2024.110390
Lei Gao, ChunGuo Xu, XueYuan Ge, QiPeng Hu, XiangLong Wang, Yuan Meng, ShiTeng Lu, Bo Liu
PM23 powder steel and H13 hot working die steel and 9Cr2Mo cold working die steel bimetallic composite components were successfully prepared by hot isostatic pressing powder-solid diffusion bonding process. The interfacial behavior of H13-PM23 and 9Cr2Mo-PM23 bimetals was studied by SEM and EBSD techniques; the mechanical properties of the two bimetals were evaluated by universal testing machine. The results indicated that the element diffusion occurred in the interfacial bonding region, and an obvious decarburized layer was observed in the 9Cr2Mo-PM23 bimetals, whose surface was enriched with small rod-like and dot-like MC and MC carbides.
通过热等静压粉末-固体扩散结合工艺成功制备了 PM23 粉末钢和 H13 热作模具钢及 9Cr2Mo 冷作模具钢双金属复合材料部件。利用扫描电镜和 EBSD 技术研究了 H13-PM23 和 9Cr2Mo-PM23 双金属的界面行为；利用万能试验机评估了两种双金属的力学性能。结果表明，元素扩散发生在界面结合区域，在 9Cr2Mo-PM23 双金属中观察到明显的脱碳层，其表面富含小的棒状和点状 MC 和 MC 碳化物。
{"title":"Study on microstructure and properties between alloy steel and powder steel via hot isostatic pressing diffusion bonding","authors":"Lei Gao, ChunGuo Xu, XueYuan Ge, QiPeng Hu, XiangLong Wang, Yuan Meng, ShiTeng Lu, Bo Liu","doi":"10.1016/j.mtcomm.2024.110390","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110390","url":null,"abstract":"PM23 powder steel and H13 hot working die steel and 9Cr2Mo cold working die steel bimetallic composite components were successfully prepared by hot isostatic pressing powder-solid diffusion bonding process. The interfacial behavior of H13-PM23 and 9Cr2Mo-PM23 bimetals was studied by SEM and EBSD techniques; the mechanical properties of the two bimetals were evaluated by universal testing machine. The results indicated that the element diffusion occurred in the interfacial bonding region, and an obvious decarburized layer was observed in the 9Cr2Mo-PM23 bimetals, whose surface was enriched with small rod-like and dot-like MC and MC carbides.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268274","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}
Conventional have poor and limiting their practical applications for different purposes. Herein, collagen (CL) based, poly(vinyl alcohol) (PVA) and glutaraldehyde (GT) cross-linked ferric ion (Fe) rich highly conductive CL/GT/PVA/Fe hydrogel was developed. The presence of high CL, PVA and Fe ions, together with the effective Fe complexes formation, delivers the hydrogel with some particular assigns, such as high ionic conductivity (3.44 S.m) and antibacterial activity; furthermore, a very high stretchability. The CL/GT/PVA/Fe hydrogel demonstrated excellent mechanical properties, where the highest tensile strength of the hydrogels was ∼204.5 kPa at an elongation of 674 %, and the highest compressive strength was ∼0.39 MPa, with the highest stretchability of 81.67 %. The strengths are enhanced significantly by the incorporation of Fe ions because of the formation of effective complexation of Fe with rich hydroxyl and carboxyl groups of PVA and CL. As a flexible strain sensor, the CL/GT/PVA/Fe hydrogel with excellent conductivity manifests high sensitivity in human motion monitor. The hydrogels’ sufficient –OH and –COOH groups play a key role in imparting moist-induce electricity supply and the highest 173 mV of open circuit voltage (V) generated during moisture spray.
{"title":"Facile strategy of Fe3+ rich collagen-based composite hydrogel for antibacterial, electricity harvesting and sensing applications","authors":"Md. Ashraful Alam, Akash Debnath, Khandoker Tahmina Tasnim, Shashanka Shekhar Sarker, Md. Tushar Uddin, Sarker Kamruzzaman, Ilnaz Fargul Chowdhury, Md. Tanzil Ahamed Shawon, Zuwu Tang, Ajoy Kanti Mondal","doi":"10.1016/j.mtcomm.2024.110391","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110391","url":null,"abstract":"Conventional have poor and limiting their practical applications for different purposes. Herein, collagen (CL) based, poly(vinyl alcohol) (PVA) and glutaraldehyde (GT) cross-linked ferric ion (Fe) rich highly conductive CL/GT/PVA/Fe hydrogel was developed. The presence of high CL, PVA and Fe ions, together with the effective Fe complexes formation, delivers the hydrogel with some particular assigns, such as high ionic conductivity (3.44 S.m) and antibacterial activity; furthermore, a very high stretchability. The CL/GT/PVA/Fe hydrogel demonstrated excellent mechanical properties, where the highest tensile strength of the hydrogels was ∼204.5 kPa at an elongation of 674 %, and the highest compressive strength was ∼0.39 MPa, with the highest stretchability of 81.67 %. The strengths are enhanced significantly by the incorporation of Fe ions because of the formation of effective complexation of Fe with rich hydroxyl and carboxyl groups of PVA and CL. As a flexible strain sensor, the CL/GT/PVA/Fe hydrogel with excellent conductivity manifests high sensitivity in human motion monitor. The hydrogels’ sufficient –OH and –COOH groups play a key role in imparting moist-induce electricity supply and the highest 173 mV of open circuit voltage (V) generated during moisture spray.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268272","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}
Pub Date : 2024-09-10DOI: 10.1016/j.mtcomm.2024.110332
Mashroor S. Nitol, Doyl E. Dickel, Saryu J. Fensin
The evolution of the phase in titanium–vanadium (Ti–V) alloys is critical for their mechanical properties, particularly in aerospace and biomedical applications. This study employs a Rapid Artificial Neural Network (RANN) potential to model the phase evolution at the atomistic level, demonstrating a high degree of consistency with experimental observations, unlike the Modified Embedded Atom Method (MEAM), which fails to capture this phase transformation accurately. RANN simulations replicate key phenomena such as the nucleation of precipitates at interfaces and accurate lattice orientations, enhancing our understanding of phase stability and transformation kinetics. The findings affirm that RANN potentials can significantly improve the prediction accuracy of complex material behaviors, offering a powerful tool for designing advanced materials with tailored properties such as solute effect in various stacking fault energies. This approach not only bridges the gap between theoretical predictions and empirical data but also sets a new direction for future research in materials science, emphasizing the integration of machine learning techniques in the development and optimization of new alloys.
{"title":"Neural network interatomic potential-driven analysis of phase stability in Ti–V alloys at the atomistic scale","authors":"Mashroor S. Nitol, Doyl E. Dickel, Saryu J. Fensin","doi":"10.1016/j.mtcomm.2024.110332","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110332","url":null,"abstract":"The evolution of the phase in titanium–vanadium (Ti–V) alloys is critical for their mechanical properties, particularly in aerospace and biomedical applications. This study employs a Rapid Artificial Neural Network (RANN) potential to model the phase evolution at the atomistic level, demonstrating a high degree of consistency with experimental observations, unlike the Modified Embedded Atom Method (MEAM), which fails to capture this phase transformation accurately. RANN simulations replicate key phenomena such as the nucleation of precipitates at interfaces and accurate lattice orientations, enhancing our understanding of phase stability and transformation kinetics. The findings affirm that RANN potentials can significantly improve the prediction accuracy of complex material behaviors, offering a powerful tool for designing advanced materials with tailored properties such as solute effect in various stacking fault energies. This approach not only bridges the gap between theoretical predictions and empirical data but also sets a new direction for future research in materials science, emphasizing the integration of machine learning techniques in the development and optimization of new alloys.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268399","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}
Pub Date : 2024-09-09DOI: 10.1016/j.mtcomm.2024.110383
Chun Xiao, You Ran, Lei Yang, Baohui Zheng, Chuan Huang, Qing Ma, Jinshan Li
Utilizing insensitive explosives to form a eutectic with 3, 4-bis (3-nitrofurazan-4-yl) furoxan (DNTF) proved to be an effective method for reducing its sensitivity and melting point. In this study, the interaction between DNTF and 4-methoxy-1-methyl-3, 5-dinitro-1 H-pyrazole (DMDNP) was simulated using the interaction region indicator (IRI), revealing that the intermolecular forces in the mixture are stronger than those of the individual components. Co-molten mixtures of DNTF-DMDNP with varying compositions were prepared through electrostatic spraying technology, and a binary phase diagram was established using differential scanning calorimetry (DSC). The experimentally extrapolated molar ratio of the DNTF-DMDNP eutectic was determined to be 48.7/51.3, with a eutectic point at approximately 338.2 K. Fourier transform infrared spectroscopy FT-IR) and X-ray diffraction (XRD) tests confirmed that no chemical reactions or crystal transformations occurred during the preparation of the eutectic. The thermal decomposition temperatures at different heating rates and apparent activation energy of the eutectic fell within the range between those of DNTF and DMDNP. Addition of even just 10 % DMDNP significantly reduced mechanical sensitivity in co-molten mixtures, resulting in a rapid decrease from 100 % to 12 % friction sensitivity. The detonation velocity of the DNTF-DMDNP eutectic measured at 8.47 km s only experienced a slight decrease by about 0.78 km s (8.4 %) compared to pure DNTF, indicating efficient desensitization by incorporating DMDNP with minimal energy loss potentiality. Furthermore, adjusting composition allowed for control over detonation performance and sensitivity in melt-cast explosives composed of DNTF-DMDNP.
事实证明，利用不敏感的炸药与 3，4-双（3-硝基呋喃-4-基）呋喃三（DNTF）形成共晶是降低其敏感性和熔点的有效方法。本研究利用相互作用区域指示器（IRI）模拟了 DNTF 和 4-甲氧基-1-甲基-3, 5-二硝基-1 H-吡唑（DMDNP）之间的相互作用，结果表明混合物中的分子间作用力强于单个组分。通过静电喷涂技术制备了不同成分的 DNTF-DMDNP 共熔混合物，并利用差示扫描量热法（DSC）建立了二元相图。根据实验推断，DNTF-DMDNP 共晶的摩尔比为 48.7/51.3，共晶点约为 338.2 K。傅立叶变换红外光谱（FT-IR）和 X 射线衍射（XRD）测试证实，在制备共晶期间没有发生化学反应或晶体转变。共晶在不同加热速率下的热分解温度和表观活化能介于 DNTF 和 DMDNP 之间。在共熔混合物中，即使仅添加 10% 的 DMDNP 也会显著降低机械灵敏度，使摩擦灵敏度从 100% 迅速降至 12%。与纯 DNTF 相比，DNTF-DMDNP 共晶在 8.47 km s 处测得的引爆速度仅轻微降低了约 0.78 km s（8.4%），这表明通过加入 DMDNP，可以有效地脱敏，同时将能量损失的可能性降至最低。此外，调整成分可控制由 DNTF-DMDNP 组成的熔铸炸药的引爆性能和灵敏度。
{"title":"3, 4-Bis (3-nitrofurazan-4-yl) furoxan (DNTF) and 4-methoxy-1-methyl-3, 5-dinitro-1 H-pyrazole (DMDNP) based molten carrier with high energy and low sensitivity: Eutectic design and desensitization effect","authors":"Chun Xiao, You Ran, Lei Yang, Baohui Zheng, Chuan Huang, Qing Ma, Jinshan Li","doi":"10.1016/j.mtcomm.2024.110383","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110383","url":null,"abstract":"Utilizing insensitive explosives to form a eutectic with 3, 4-bis (3-nitrofurazan-4-yl) furoxan (DNTF) proved to be an effective method for reducing its sensitivity and melting point. In this study, the interaction between DNTF and 4-methoxy-1-methyl-3, 5-dinitro-1 H-pyrazole (DMDNP) was simulated using the interaction region indicator (IRI), revealing that the intermolecular forces in the mixture are stronger than those of the individual components. Co-molten mixtures of DNTF-DMDNP with varying compositions were prepared through electrostatic spraying technology, and a binary phase diagram was established using differential scanning calorimetry (DSC). The experimentally extrapolated molar ratio of the DNTF-DMDNP eutectic was determined to be 48.7/51.3, with a eutectic point at approximately 338.2 K. Fourier transform infrared spectroscopy FT-IR) and X-ray diffraction (XRD) tests confirmed that no chemical reactions or crystal transformations occurred during the preparation of the eutectic. The thermal decomposition temperatures at different heating rates and apparent activation energy of the eutectic fell within the range between those of DNTF and DMDNP. Addition of even just 10 % DMDNP significantly reduced mechanical sensitivity in co-molten mixtures, resulting in a rapid decrease from 100 % to 12 % friction sensitivity. The detonation velocity of the DNTF-DMDNP eutectic measured at 8.47 km s only experienced a slight decrease by about 0.78 km s (8.4 %) compared to pure DNTF, indicating efficient desensitization by incorporating DMDNP with minimal energy loss potentiality. Furthermore, adjusting composition allowed for control over detonation performance and sensitivity in melt-cast explosives composed of DNTF-DMDNP.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142269736","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}
Pub Date : 2024-09-08DOI: 10.1016/j.mtcomm.2024.110387
Md. Mohsin, J. Sharma, G. Ghorai, P.K. Sahoo, S. Bhunia, A. Nayak
ZnSnS, a newly theoretically predicted ferroelectric material which shows promising properties for solar cell and photovoltaic applications, was successfully grown in our laboratory by hydrothermal method. The high intensity x-ray diffraction pattern from the (211), (10), (200), (210), (310), (320), and (32) planes reveal the crystalline character of the trigonal ZnSnS phase. The microstructural property and elemental distribution were evaluated using SEM and TEM studies. Diffuse reflectance measurement at room temperature shows a direct bandgap of 2.62 eV along with a high energy direct transition of 3.13 eV. Two broad photoluminescence peaks at various temperatures (4–300 K) were also detected around (2.61–2.73 eV) and (3.04–3.11 eV). The emission characteristics are explained considering the shallow donor level to valence band transitions. Raman study elucidates that the synthesized ZnSnS possess a good number of Raman active bands. A phase transition from the ferroelectric to non-ferroelectric phase of ZnSnS is observed around 330 °C in DSC and dielectric measurements. The P-E measurement showed that the material is ferroelectric in nature with saturation polarization value of 21.85. The current-voltage characteristics showgood photovoltaic response of the fabricated Ni/ZnSnS/Ni device in the visible range indicating its application in PV devices and photodetector.
ZnSnS 是一种理论上新预测的铁电材料，在太阳能电池和光伏应用方面具有广阔的应用前景。来自 (211)、(10)、(200)、(210)、(310)、(320) 和 (32) 平面的高强度 X 射线衍射图样揭示了三方 ZnSnS 相的结晶特性。利用 SEM 和 TEM 研究评估了微观结构特性和元素分布。室温下的漫反射测量显示，直接带隙为 2.62 eV，同时存在 3.13 eV 的高能直接转变。在不同温度（4-300 K）下，还检测到两个宽泛的光致发光峰，分别位于（2.61-2.73 eV）和（3.04-3.11 eV）附近。考虑到从浅供体水平到价带的转变，这些发射特性是可以解释的。拉曼研究表明，合成的 ZnSnS 拥有大量的拉曼活性带。在 330 °C 左右的 DSC 和介电测量中，观察到 ZnSnS 从铁电相到非铁电相的相变。P-E 测量显示该材料具有铁电性质，饱和极化值为 21.85。电流-电压特性表明，所制造的 Ni/ZnSnS/Ni 器件在可见光范围内具有良好的光伏响应，这表明它可应用于光伏器件和光电探测器。
{"title":"Characterization of polycrystalline bulk ferroelectric ZnSnS3 synthesized by hydrothermal method for photovoltaic application","authors":"Md. Mohsin, J. Sharma, G. Ghorai, P.K. Sahoo, S. Bhunia, A. Nayak","doi":"10.1016/j.mtcomm.2024.110387","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110387","url":null,"abstract":"ZnSnS, a newly theoretically predicted ferroelectric material which shows promising properties for solar cell and photovoltaic applications, was successfully grown in our laboratory by hydrothermal method. The high intensity x-ray diffraction pattern from the (211), (10), (200), (210), (310), (320), and (32) planes reveal the crystalline character of the trigonal ZnSnS phase. The microstructural property and elemental distribution were evaluated using SEM and TEM studies. Diffuse reflectance measurement at room temperature shows a direct bandgap of 2.62 eV along with a high energy direct transition of 3.13 eV. Two broad photoluminescence peaks at various temperatures (4–300 K) were also detected around (2.61–2.73 eV) and (3.04–3.11 eV). The emission characteristics are explained considering the shallow donor level to valence band transitions. Raman study elucidates that the synthesized ZnSnS possess a good number of Raman active bands. A phase transition from the ferroelectric to non-ferroelectric phase of ZnSnS is observed around 330 °C in DSC and dielectric measurements. The P-E measurement showed that the material is ferroelectric in nature with saturation polarization value of 21.85. The current-voltage characteristics showgood photovoltaic response of the fabricated Ni/ZnSnS/Ni device in the visible range indicating its application in PV devices and photodetector.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268279","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}
Pub Date : 2024-09-08DOI: 10.1016/j.mtcomm.2024.110375
Kaiyi Mao, Yanbin Du, Huajun Cao, Yunchuan Peng, Guohua He, Qiang Liang, Jian Tu
The application of laser cladding technology to prepare iron-based composite coatings has significant advantages in improving the surface properties of 12Cr13 stainless steel. 15–5PH composite coatings reinforced with CrC particles of different contents (0–25 wt%) were prepared on the 12Cr13 surface by the coaxial powder feeding laser cladding system. The microstructure, phase composition, element distribution, corrosion resistance and corrosion mechanism of the composite coatings were analyzed and studied by optical microscope, scanning electron microscope, X-ray energy dispersive spectrometer, X-ray diffractometer and electrochemical workstation. The results indicated that the CrC/15–5PH composite coatings exhibited good macroscopic morphology and dilution rate under appropriate laser cladding process parameters. The addition of CrC particles changed the main phase from -Fe to -Fe and formed new carbide phases (MC and CrC). The CrC/15–5PH composite coatings exhibited a typical microstructure with rapid solidification characteristics, and the addition of CrC significantly changed the grain size. The distribution of Fe, Ni, and Cr elements in the composite coatings was uniform, and the relative content of Cr elements increased and remained at high level. The 15-5PH composite coating with 15 wt% CrC exhibited a lower corrosion current density and higher impedance modulus values. The surface of this composite coating had no obvious corrosion pits, and the passive film effectively retarded the further corrosion by the Cl- ions on the surface during the electrochemical corrosion process. By preparing a 15–5PH composite coating with 15 wt% CrC on the surface of 12Cr13, the corrosion resistance of the surface can be effectively improved.
{"title":"Effects of Cr3C2 addition on microstructure and corrosion properties of Cr3C2/15–5PH composite coatings on 12Cr13 by laser cladding","authors":"Kaiyi Mao, Yanbin Du, Huajun Cao, Yunchuan Peng, Guohua He, Qiang Liang, Jian Tu","doi":"10.1016/j.mtcomm.2024.110375","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110375","url":null,"abstract":"The application of laser cladding technology to prepare iron-based composite coatings has significant advantages in improving the surface properties of 12Cr13 stainless steel. 15–5PH composite coatings reinforced with CrC particles of different contents (0–25 wt%) were prepared on the 12Cr13 surface by the coaxial powder feeding laser cladding system. The microstructure, phase composition, element distribution, corrosion resistance and corrosion mechanism of the composite coatings were analyzed and studied by optical microscope, scanning electron microscope, X-ray energy dispersive spectrometer, X-ray diffractometer and electrochemical workstation. The results indicated that the CrC/15–5PH composite coatings exhibited good macroscopic morphology and dilution rate under appropriate laser cladding process parameters. The addition of CrC particles changed the main phase from -Fe to -Fe and formed new carbide phases (MC and CrC). The CrC/15–5PH composite coatings exhibited a typical microstructure with rapid solidification characteristics, and the addition of CrC significantly changed the grain size. The distribution of Fe, Ni, and Cr elements in the composite coatings was uniform, and the relative content of Cr elements increased and remained at high level. The 15-5PH composite coating with 15 wt% CrC exhibited a lower corrosion current density and higher impedance modulus values. The surface of this composite coating had no obvious corrosion pits, and the passive film effectively retarded the further corrosion by the Cl- ions on the surface during the electrochemical corrosion process. By preparing a 15–5PH composite coating with 15 wt% CrC on the surface of 12Cr13, the corrosion resistance of the surface can be effectively improved.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268403","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}
Pub Date : 2024-09-08DOI: 10.1016/j.mtcomm.2024.110381
Nana Zhao, Zhitao Zhang, Congcong Ren, Zhen Cui, Fangxia Ye
To optimize the microstructure and properties of NbC/Fe composites, this study considered factors such as load transfer, plastic strain, matrix damage, and interface debonding. A two-dimensional finite element model was constructed using ABAQUS software. Random adsorption algorithm was used to realize the random distribution of particles within the representative volume element, and interface damage was described using a cohesive zone model. The effects of particle shape and thermal residual stress on the tensile properties of NbC/Fe composites were investigated. The results show that circular particles uniformly distribute the stress during the tensile process, effectively enhancing the tensile properties of the composites. Conversely, triangular particles, with obvious sharp corners, reduce their tensile properties, particularly in the presence of thermal residual stresses, which further aggravates the stress concentration between the particles and the matrix. This leads to a decrease in the strength and toughness of the material.
{"title":"Finite element simulation of the effect of particle shape and thermal residual stress on the tensile properties of NbCp/Fe composites","authors":"Nana Zhao, Zhitao Zhang, Congcong Ren, Zhen Cui, Fangxia Ye","doi":"10.1016/j.mtcomm.2024.110381","DOIUrl":"https://doi.org/10.1016/j.mtcomm.2024.110381","url":null,"abstract":"To optimize the microstructure and properties of NbC/Fe composites, this study considered factors such as load transfer, plastic strain, matrix damage, and interface debonding. A two-dimensional finite element model was constructed using ABAQUS software. Random adsorption algorithm was used to realize the random distribution of particles within the representative volume element, and interface damage was described using a cohesive zone model. The effects of particle shape and thermal residual stress on the tensile properties of NbC/Fe composites were investigated. The results show that circular particles uniformly distribute the stress during the tensile process, effectively enhancing the tensile properties of the composites. Conversely, triangular particles, with obvious sharp corners, reduce their tensile properties, particularly in the presence of thermal residual stresses, which further aggravates the stress concentration between the particles and the matrix. This leads to a decrease in the strength and toughness of the material.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268400","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}
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