Frontiers in Materials最新文献

{"title":"Investigating the structural, electronic, and optical properties of the novel double perovskite K2AgBiI6 using DFT","authors":"Mohamed Karouchi, Abdelkebir Ejjabli, Omar Bajjou, Jamal Guerroum, Mohamed Al-Hattab, Mohamed A. Basyooni-M. Kabatas, Khalid Rahmani, Youssef Lachtioui","doi":"10.3389/fmats.2024.1448400","DOIUrl":"https://doi.org/10.3389/fmats.2024.1448400","url":null,"abstract":"In this groundbreaking study, we unveil the remarkable structural, electronic, and optical Properties of the newly discovered double perovskite material, K<jats:sub>2</jats:sub>AgBiI<jats:sub>6</jats:sub>, presenting a paradigm shift in materials science. The unique crystal structure and diverse atomic interactions inherent in this double perovskite make it an up-and-coming candidate for various technological applications, particularly in photovoltaics; owing to its stability and resistance to heat and humidity, we aim to shed light on the extraordinary potential of K<jats:sub>2</jats:sub>AgBiI<jats:sub>6</jats:sub>. Our study provides valuable insights for researchers engaged in tailored material design. We anticipate that the exceptional electronic properties of K<jats:sub>2</jats:sub>AgBiI<jats:sub>6</jats:sub> will not only redefine the boundaries of materials engineering but also catalyze unprecedented advances in sustainable technology. Employing the powerful computational tool CASTEP, we conducted detailed electronic structure calculations within the framework of Density Functional Theory (DFT) to unravel the electronic properties of the double perovskite K<jats:sub>2</jats:sub>AgBiI<jats:sub>6</jats:sub>. Our investigation thoroughly explored structural properties, band structure, total density of states (DOS), and partial density of states (PDOS). Furthermore, we systematically examined the influence of different exchange-correlation functionals, including LDA, GGA, and m-GGA, on the electronic and optical features of the material by presenting a comparative analysis of these approximations.","PeriodicalId":12524,"journal":{"name":"Frontiers in Materials","volume":"39 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142221302","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Lifetime prediction of copper pillar bumps based on fatigue crack propagation","authors":"Yuege Zhou, Qingsheng Liu, Tengfei Ma, Shupeng Li, Xinyu Zhang","doi":"10.3389/fmats.2024.1470365","DOIUrl":"https://doi.org/10.3389/fmats.2024.1470365","url":null,"abstract":"2.5D package realizes the interconnection of multiple dies through Si interposers, which can greatly improve the data transmission rate between dies. However, its multi-layer structure and high package density also place higher reliability requirements on the interconnection structure. As a key structure for interconnection, copper pillar bump (CPB) has small size, high heat generation, and thermal mismatch with silicon chips. The thermal fatigue failure of CPB has gradually become the main failure mode in 2.5D package. Due to the small size of CPB and the large proportion of intermetallic compound (IMC) layers, the lifetime prediction method of spherical solder joints is no longer suitable for CPB. Therefore, it is necessary to establish a fatigue lifetime prediction method for CPB. This paper establishes a method for obtaining the lifetime of CPB based on the basic theory of fatigue crack propagation. Using the extended finite element simulation method, the crack propagation lifetime of CPB under thermal cycling was obtained, and the influence of different IMC layer thickness on the fatigue lifetime of CPB was analyzed. The results indicated that the fatigue lifetime of cracks propagating in the IMC layer is lower than that of cracks propagating in the solder layer, and an increase in the thickness of the IMC layer leads to a significant decrease in the fatigue lifetime of CPB. The lifetime prediction method for CPB proposed in this paper can be used for reliability evaluation of 2.5D package, and has certain reference value for the study of the lifetime of CPB.","PeriodicalId":12524,"journal":{"name":"Frontiers in Materials","volume":"297 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142221307","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dynamic properties of CO2-cured foam concrete at different loading rates: Effect of the foam admixtures and addition of polypropylene fiber","authors":"Yunlin Liu, Shangwei Huo, Jiali Fu, Tingbo Shi, Dong Guo","doi":"10.3389/fmats.2024.1445848","DOIUrl":"https://doi.org/10.3389/fmats.2024.1445848","url":null,"abstract":"This paper investigated the dynamic mechanical properties of CO<jats:sub>2</jats:sub>-cured foam concrete under varying conditions, focusing on the effects of foam admixture and fiber reinforcement. The study tends to enrich the knowledge regarding the performance of CO<jats:sub>2</jats:sub>-cured foam concrete under different loading rates, especially in relation to density and matrix strength. The foam admixture of the specimens ranges from 26% to 55%, achieving density from 600 kg/m<jats:sup>3</jats:sup> to 1,000 kg/m<jats:sup>3</jats:sup>. The specimens were loaded at strain rates from 80 s<jats:sup>-1</jats:sup> to 398 s<jats:sup>-1</jats:sup>. Experimental results revealed the dynamic elastic modulus, dynamic compressive strength, and Dynamic Increase Factor (DIF) showed a strong correlation with the foam admixture and density. In addition, the incorporation of polypropylene (PP) fibers effectively improved the mechanical behavior of the foam concrete, achieving up to a 17% increase in dynamic compressive strength. This comprehensive analysis highlights the critical role of foam admixture and fiber reinforcement in determining the dynamic properties of CO<jats:sub>2</jats:sub>-cured foam concrete and provides valuable insights for optimizing the dynamic performance of foam concrete in various construction applications.","PeriodicalId":12524,"journal":{"name":"Frontiers in Materials","volume":"7 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142221301","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Numerical simulation analysis of the stability of the construction face of a super long tunnel under conditions of precipitation and abundant water","authors":"Huoda Dun, Song Chen, Haitao Liu, Chen Chen, Yuansheng Zhang, Ying Yuan","doi":"10.3389/fmats.2024.1461308","DOIUrl":"https://doi.org/10.3389/fmats.2024.1461308","url":null,"abstract":"Tunnel construction in central and western China presents significant challenges primarily due to the complex geological conditions. The presence of water-rich zones compromises the stability of excavation faces, leading to potential safety risks and economic losses. This study investigates the Yingpan Mountain extra-long tunnel through numerical simulations, focusing on stress and displacement variations under varying conditions. The primary focus is on assessing the influence of water on tunnel stability, particularly under water-rich conditions. The study proposes effective evaluation methods for different construction stages. The findings offer valuable guidance for future engineering projects, thereby enhancing safety and efficiency in tunnel construction.","PeriodicalId":12524,"journal":{"name":"Frontiers in Materials","volume":"6 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142221321","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Prediction of machine learning-based hardness for the polycarbonate using additive manufacturing","authors":"Haitham A. Mahmoud, G. Shanmugasundar, Swapnil Vyavahare, Rakesh Kumar, Robert Cep, Sachin Salunkhe, Sharad Gawade, Emad S. Abouel Nasr","doi":"10.3389/fmats.2024.1410277","DOIUrl":"https://doi.org/10.3389/fmats.2024.1410277","url":null,"abstract":"IntroductionAdditive manufacturing (AM) is a revolutionary technology transforming traditional production processes by providing exceptional mechanical characteristics.MethodsThe present study aims explicitly to predict the hardness of Polycarbonate (PC) parts produced using AM. The objectives of this study are: (1) To investigate the process parameters that impact the ability to estimate the hardness of PC materials accurately, and (2) To develop a best-performing ML model from a range of models that can reliably predict the hardness of additively manufactured PC parts. Initially, fused filament fabrication (FFF), the most affordable AM technique, was used for the manufacturing of parts. Four process parameters, infill density, print direction, raster angle, and layer thickness, are selected for investigation. A heatmap is generated to obtain the influence of process parameters on hardness. Then, machine learning (ML) techniques create a range of predictive models that can predict hardness value considering the level of process parameters.ResultsThe developed ML models include Linear Regression, Decision Tree, Random Forest, K-nearest neighbor, Support Vector Regression, AdaBoost, and Artificial Neural Network. Further, an investigation has been done that includes choosing and improving ML algorithms and assessing the models’ performance.DiscussionPrediction plots, residual plots, and evaluation metrics plots are prepared to gauge the performance of the developed models. Thus, the research enhances AM capabilities by applying predictive modeling to process parameters and improving the quality and reliability of fabricated components.","PeriodicalId":12524,"journal":{"name":"Frontiers in Materials","volume":"6 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142221303","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A review on algae-mediated adsorption and catalytic processes for organic water pollution remediation","authors":"R. Suresh, Saravanan Rajendran, Wei-Hsin Chen, Matias Soto-Moscoso, Thanigaivel Sundaram, Aishah Abdul Jalil, Suresh Kumar Rajamani Sekar","doi":"10.3389/fmats.2024.1432704","DOIUrl":"https://doi.org/10.3389/fmats.2024.1432704","url":null,"abstract":"Wastewaters consist of organic pollutants that have environmental concerns. Wastewaters are treated by different methods, but efficient, low-cost, and sustainable techniques still need to be developed. Algae-based water pollution remediation techniques are considered to be sustainable approaches. This review exclusively discusses the facets of macro and microalgae in the treatment of organic toxicants. The current trends of algae-mediated water treatments have been discussed under adsorption and degradation methods. A focus on algae fuel cell, algae mediated activation of oxidizing agents, Fenton-like reactions, and photocatalysis was given. The need of algae-based adsorptive and catalytic materials was mentioned. The role of algae in the synthesis of catalysts which were employed in pollutant removal methods was also explained. The integrated algae-mediated water treatment techniques were also highlighted. The toxicant removal performances of different algae-based materials in the water medium were summarized. The conclusion and future prospects derived from the literature survey were described. This review will be helpful for researchers who are working in the field of sustainable water pollution remediation.","PeriodicalId":12524,"journal":{"name":"Frontiers in Materials","volume":"6 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142221305","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study on anti-segregation performance of cement stabilized macadam and its impact on mechanical and shrinkage properties","authors":"Xiaokun Chen, Caihong Deng, Xinming Zhai, Wenjin Di, Xuanhao Cao, Bowen Guan","doi":"10.3389/fmats.2024.1411558","DOIUrl":"https://doi.org/10.3389/fmats.2024.1411558","url":null,"abstract":"This study systematically explores the relationship between the mechanical and shrinkage properties of cement-stabilized macadam (CSM) stone base layers and their resistance to segregation to address the issue of segregation in wide and thick base layers. It establishes three cement dosage levels and five aggregate gradation types (GW1, GW2, GW3, GW4, and GW5). This research evaluates the anti-segregation performance of the mixtures by introducing the shape segregation coefficient L and the sieving segregation coefficient Seg and investigates how these properties influence segregation resistance. The findings revealed that mixtures with GW3 and GW4 gradations exhibit superior segregation resistance, with the most concentrated gradation curves in each zone. These mixtures form a robust force chain structure that resists segregation tendencies during descent. With a 5% cement content, the shape segregation coefficient L decreases by an average of 3.1%, and the sieve segregation coefficient Seg reduces by 14.0%. In addition, mixtures with GW3 and GW4 gradations show optimal drying shrinkage properties. Effective segregation-resistant gradations can significantly reduce the dry shrinkage coefficient of the specimens.","PeriodicalId":12524,"journal":{"name":"Frontiers in Materials","volume":"6 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142221312","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Transition metal oxides: a new frontier in spintronics driven by novel quantum states and efficient charge-spin interconversion","authors":"Yamin Han, Bin Lao, Xuan Zheng, Sheng Li, Run-Wei Li, Zhiming Wang","doi":"10.3389/fmats.2024.1444769","DOIUrl":"https://doi.org/10.3389/fmats.2024.1444769","url":null,"abstract":"Transition metal oxides (TMOs) have emerged as promising candidates for spintronic applications due to their unique electronic properties and novel quantum states. The intricate interplay between strong spin-orbit coupling and electronic correlations in TMOs gives rise to distinct spin and orbital textures, leading to enhanced spin-momentum locking and efficient charge-spin interconversion. Remarkably, recent researches have unveiled the significant and highly tunable nature of charge-spin interconversion efficiency in TMOs, which can be manipulated through strategies such as electric field gating, epitaxial strain, and heterostructure engineering. This review provides a comprehensive overview of the recent advances in understanding the electronic band structures of TMOs and their correlation with charge-spin interconversion mechanisms. We summarize the tunability of these properties through various experimental approaches and discuss the potential implications for spintronic device applications. The insights gained from this review can guide future research efforts towards the development of high-performance, energy-efficient spintronic devices based on TMOs.","PeriodicalId":12524,"journal":{"name":"Frontiers in Materials","volume":"183 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142221304","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Research on the effect of sizing agent on the interface and compression performance of carbon fiber composites","authors":"Xinfeng Ouyang, Guojie Ge, Yizhi Geng, Yangyang Zong, Tong Pan, Xiao Wang, Weiwei Zhu, Yuefeng Bai, Yunpeng Liu, Shuo Duan, Kangmin Niu","doi":"10.3389/fmats.2024.1437104","DOIUrl":"https://doi.org/10.3389/fmats.2024.1437104","url":null,"abstract":"The present study involves the preparation of continuous carbon fiber samples treated with epoxy-based sizing agent (EP) and vinyl ester resin-based sizing agent (VE), alongside untreated fibers, aiming to explore the influence pattern of interfacial differences caused by these sizing agents on the compressive properties of carbon fiber composites. Surface analysis, including Scanning Electron Microscope (SEM), Atomic Force Microscope (AFM), and X-ray Photoelectron Spectroscopy (XPS), followed by testing the mechanical properties of carbon fibers and the composite materials. Results indicate that, compared to unsized carbon fibers, EP and VE increase the O atom content on the carbon fiber surface by 13.0% and 18.1%, respectively, and enhance the proportion of active C atoms by 11.3% and 20.3%, respectively. The interlaminar shear strength (GB/T) of carbon fibers is improved by 9.3% and 20.0%, respectively. Given the compatibility between the sizing agent and the matrix resin, VE improves the open-hole compressive strength of composites by 6.7% compared to EP. This improvement in interface bonding performance positively impacts the open-hole compressive properties of the composites, though it has limited effect on the 0° compressive and post-impact compressive strengths. Following EP and VE sizing, the 0° compressive strength increases by 11.8% and 13.6%, respectively, with VE only resulting in a marginal 1.6% improvement over EP. The enhancements in both interlaminar shear strength and open-hole compressive strength are attributed to the increased number of active functional groups at the fiber-resin interface, facilitated by sizing agents, which promote stronger chemical bonding and thus improved load transfer between the fibers and the matrix. VE demonstrates superior performance over EP in regulating the interface state of carbon fibers.The presence or absence of a sizing agent has a more significant impact on the compressive properties of carbon fiber composites than the type of sizing agent used. These findings provide valuable insights for optimizing the preparation and enhancing the compressive performance of carbon fiber composite materials.","PeriodicalId":12524,"journal":{"name":"Frontiers in Materials","volume":"29 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142221324","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Production and characterization of biodiesel fuel produced from third-generation feedstock","authors":"Suraj Verma, Deepak Sahu, Bader O. Almutairi","doi":"10.3389/fmats.2024.1454120","DOIUrl":"https://doi.org/10.3389/fmats.2024.1454120","url":null,"abstract":"Biodiesel is an eco-friendly, renewable alternative fuel, and it can be obtained from soybean oil, vegetable oils, animal fat, or microalgae. This study presents a comprehensive investigation into the production and characterization of microalgae biodiesel utilizing multiple analytical techniques, including CHNSO analysis, Fourier-transform infrared spectroscopy (FTIR), gas chromatography–mass spectrometry (GC–MS), and proton nuclear magnetic resonance spectroscopy (<jats:sup>1</jats:sup>H NMR). The CHNSO analysis revealed the elemental composition of biodiesel blends, highlighting the effects of TiO<jats:sub>2</jats:sub> nanoparticle concentrations on carbon, nitrogen, sulfur, and oxygen content. With increasing TiO<jats:sub>2</jats:sub> concentration, a steady increase in the carbon content and a gradual decrease in the nitrogen content were observed. According to the CHNSO analysis, the sulfur content of blended biodiesel was found to be lower than that of fossil diesel, with an empirical formula of CH<jats:sub>2.26</jats:sub>N<jats:sub>0.000584</jats:sub>S<jats:sub>0.000993</jats:sub>O<jats:sub>0.0517</jats:sub>. FTIR and <jats:sup>1</jats:sup>H NMR spectroscopy confirmed the synthesis of biodiesel. Fourier-transform infrared resonance confirmed the presence of ester groups at 1732 cm<jats:sup>-1</jats:sup>, and a prominent peak at 1,455 cm<jats:sup>-1</jats:sup> indicated a higher carbon content in the blended biodiesel. GC–MS analysis identified compounds of fatty acid methyl esters (FAMEs) and hydrocarbons. The major components of FAMEs were 9-octadecenoic acid methyl ester (C<jats:sub>19</jats:sub>H<jats:sub>36</jats:sub>O<jats:sub>2</jats:sub>), linoleic acid ethyl ester (C<jats:sub>20</jats:sub>H<jats:sub>36</jats:sub>O<jats:sub>2</jats:sub>), and hexadecanoic acid methyl ester (C<jats:sub>17</jats:sub>H<jats:sub>34</jats:sub>O<jats:sub>2</jats:sub>), with compositions 20.65%, 9.67%, and 6.26%, respectively. The presence of methyl ester in the blended fuel suggests its potential as an alternative fuel source.","PeriodicalId":12524,"journal":{"name":"Frontiers in Materials","volume":"29 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142221318","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}