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Synthesis of biochar and its metal oxide composites and application on next sustainable electrodes for energy storage devices
Next Materials Pub Date : 2024-12-03 DOI: 10.1016/j.nxmate.2024.100444
Bruna Andressa Bregadiolli , Glauco Meireles Mascarenhas Morandi Lustosa , João Vitor Paulin , Waldir Antonio Bizzo , Lauro Tatsuo Kubota , Shuguang Deng , Talita Mazon
{"title":"Synthesis of biochar and its metal oxide composites and application on next sustainable electrodes for energy storage devices","authors":"Bruna Andressa Bregadiolli ,&nbsp;Glauco Meireles Mascarenhas Morandi Lustosa ,&nbsp;João Vitor Paulin ,&nbsp;Waldir Antonio Bizzo ,&nbsp;Lauro Tatsuo Kubota ,&nbsp;Shuguang Deng ,&nbsp;Talita Mazon","doi":"10.1016/j.nxmate.2024.100444","DOIUrl":"10.1016/j.nxmate.2024.100444","url":null,"abstract":"<div><div>Biochar materials have been applied in energy storage due to their unique properties, such as high storage of ions, high conductivity, chemical stability and ease of production. Combining it with the high specific capacitance could be a promising strategy to develop devices and improve the properties. Through a hydrothermal technique the biochar powders were synthesized from sugarcane biomass. An acid pretreatment was carried out before and after the graphitization process aiming to obtain carbon materials with high surface area and porosity. The morphological characterization reveals powders with pores of submicrometer diameter. For the pure biochar it was determined a superficial area of 477.66 m<sup>2</sup>.g<sup>−1</sup> with a median pore size of 42.92 Å and a pore volume of 0.21 cm<sup>3</sup>.g<sup>−1</sup>. A carbon-based paste was then prepared to deposit on nickel foam and obtain the electrodes. In a 3-electrode system characterization, biochar has showed higher specific capacitance than the metal oxide composites due to higher surface area and higher medium pore diameter. It was calculated a resistance of 2.7 Ω, a capacitance of 446 mF.g<sup>−1</sup>, a power density of 46.2 W.kg<sup>−1</sup> and an energy density of 1.8 W.h.kg<sup>−1</sup>. These results indicate the potential use of biochar-based electrodes with high electrical conductivity and improved surface area to obtain higher capacitance properties for development of advanced devices.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"7 ","pages":"Article 100444"},"PeriodicalIF":0.0,"publicationDate":"2024-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142759050","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Role of molecular packing in RTP features of positional isomers: The case study of triimidazo-triazine functionalized with ethynyl pyridine moieties
Next Materials Pub Date : 2024-12-03 DOI: 10.1016/j.nxmate.2024.100440
Daniele Malpicci , Stefano Di Ciolo , Elena Cariati , Elena Lucenti , Daniele Marinotto , Daniele Maver , Clelia Giannini , Lucia Carlucci , Chiara Botta , Alessandra Forni
{"title":"Role of molecular packing in RTP features of positional isomers: The case study of triimidazo-triazine functionalized with ethynyl pyridine moieties","authors":"Daniele Malpicci ,&nbsp;Stefano Di Ciolo ,&nbsp;Elena Cariati ,&nbsp;Elena Lucenti ,&nbsp;Daniele Marinotto ,&nbsp;Daniele Maver ,&nbsp;Clelia Giannini ,&nbsp;Lucia Carlucci ,&nbsp;Chiara Botta ,&nbsp;Alessandra Forni","doi":"10.1016/j.nxmate.2024.100440","DOIUrl":"10.1016/j.nxmate.2024.100440","url":null,"abstract":"<div><div>Organic materials characterized by multi-component emissive behavior including RTP features are extremely desirable for various applications. Frequently, long lasting emissions of solids are originated from intermolecular interactions whose role is far from being fully understood. In this context, positional isomers with similar molecular properties but different packing arrangement can be a useful tool to get a deeper comprehension of the mechanisms involved in the solid state emissive behavior. Here, the results obtained on two derivatives of cyclic triimidazole (<strong>TT</strong>) functionalized with a pyridin-2-yl or 4-yl ethynyl group are presented and interpreted through spectroscopical, structural and computational studies. The two isomers are hardly emissive in solution but become good emitters in blended PMMA films displaying almost overlapping fluorescence and phosphorescence. In solid-state, two additional lower energy phosphorescences are activated through the establishment of either π-π stacking or synergic π-π/hydrogen bond interactions. Stronger aggregated RTP features are observed in the pyridin-2-ylethynyl derivative which displays tighter π-π stacking interactions.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"7 ","pages":"Article 100440"},"PeriodicalIF":0.0,"publicationDate":"2024-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142759134","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
3D graphene for ultra-high methane and hydrogen storage
Next Materials Pub Date : 2024-11-29 DOI: 10.1016/j.nxmate.2024.100438
Xuan Peng
{"title":"3D graphene for ultra-high methane and hydrogen storage","authors":"Xuan Peng","doi":"10.1016/j.nxmate.2024.100438","DOIUrl":"10.1016/j.nxmate.2024.100438","url":null,"abstract":"<div><div>The exceptional potential of three-dimensional (3D) graphene materials for ultra-high methane and hydrogen storage is explored in this study, utilizing the grand canonical Monte Carlo (GCMC) molecular simulation method. The 3D boron nitride (BN) graphene materials, synthesized through the substitution of boron and nitrogen for carbon atoms, exhibit superior adsorption capacities. At 298 K, the weight adsorption capacities of two BN materials for methane reach up to 1.134 g/g and 0.82 g/g, respectively, at 30 MPa, significantly exceeding the DOE target of 0.5 g/g. For hydrogen, remarkably, at 77 K and pressures exceeding 1 MPa, the weight adsorption capacity surpasses 5.5 wt%, achieving an impressive 27 wt% at 30 MPa, nearly quintupling the DOE’s hydrogen storage target. Although the volumetric adsorption capacity is lower compared to Metal-Organic Frameworks (MOFs), the 3D graphene materials’ weight adsorption performance positions them as strong contenders for next-generation energy storage solutions. The GCMC simulations substantiate the significance of 3D graphene materials as highly promising adsorbents for efficient methane and hydrogen storage.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"6 ","pages":"Article 100438"},"PeriodicalIF":0.0,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748358","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effects of sputtering process and annealing on the microstructure, crystallization orientation and piezoelectric properties of ZnO films
Next Materials Pub Date : 2024-11-29 DOI: 10.1016/j.nxmate.2024.100429
Zhonghao Liu , Yuting Guo , Shang Li , Yanxiang Chen , Ke Deng , Hulin Liu , Shuren Guo , Xuanpu Dong , Huatang Cao
{"title":"Effects of sputtering process and annealing on the microstructure, crystallization orientation and piezoelectric properties of ZnO films","authors":"Zhonghao Liu ,&nbsp;Yuting Guo ,&nbsp;Shang Li ,&nbsp;Yanxiang Chen ,&nbsp;Ke Deng ,&nbsp;Hulin Liu ,&nbsp;Shuren Guo ,&nbsp;Xuanpu Dong ,&nbsp;Huatang Cao","doi":"10.1016/j.nxmate.2024.100429","DOIUrl":"10.1016/j.nxmate.2024.100429","url":null,"abstract":"<div><div>Ceramic piezoelectric films play a crucial role in sensors, acoustic wave devices, and micro-electromechanical systems (MEMS) due to their superior piezoelectric properties. This study focuses on optimizing ZnO piezoelectric films through radio frequency (RF) magnetron sputtering under a combination of varied deposition parameters such as tuning the target-substrate distance, sputtering power, and pressure effectively to control the atomic bombardment, collisions, and surface diffusion of sputtered particles, thereby influencing the surface morphology, grain size, thickness and chemical composition of the ZnO films. Furthermore, annealing heat treatment enhances the crystallization quality and piezoelectric properties of the ZnO films. Results show that annealing the films sputtered at a magnetron power of 50 W at 300 °C maximizes a favorable c-axis (002) orientation. Piezoelectric performance confirms that the annealed ZnO films exhibits enhanced piezoelectric amplitude, mechanical-electrical signal response, stable linear piezoelectric behavior, and a 180° phase flip under voltage excitation. This work is promising to lay a foundational solution for the development of advanced sensors with excellent piezoelectric properties.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"6 ","pages":"Article 100429"},"PeriodicalIF":0.0,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748354","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Tunable nonlinear optical properties in polyaniline-multiwalled carbon nanotube (PANI-MWCNT) system probed under pulsed Nd:YAG laser
Next Materials Pub Date : 2024-11-29 DOI: 10.1016/j.nxmate.2024.100431
Roshan Joseph Mathew , Arun R Chandran , Syam kishor K S , Lyjo K Joseph , K J Saji , U S Sajeev
{"title":"Tunable nonlinear optical properties in polyaniline-multiwalled carbon nanotube (PANI-MWCNT) system probed under pulsed Nd:YAG laser","authors":"Roshan Joseph Mathew ,&nbsp;Arun R Chandran ,&nbsp;Syam kishor K S ,&nbsp;Lyjo K Joseph ,&nbsp;K J Saji ,&nbsp;U S Sajeev","doi":"10.1016/j.nxmate.2024.100431","DOIUrl":"10.1016/j.nxmate.2024.100431","url":null,"abstract":"<div><div>The investigation of the nonlinear optical (NLO) properties of polyaniline (PANI) and polyaniline doped with multi-walled carbon nanotube (PANI-MWCNT) in both solution and film forms was conducted using the open-aperture z-scan approach. A Q-switched resonant Nd: YAG laser with a wavelength of 532 nm and two different fluences was utilized in this study. Based on the z-scan experiments, it was observed that the NLO behaviour of PANI and PANI-MWCNT composites exhibited a transition from reverse saturable absorption (RSA) to saturable absorption (SA) when the samples changed from a liquid to a film state. Two photon absorption (TPA) and thermally induced nonlinear scattering are the main mechanisms behind the RSA behaviour of the materials in solution form. The reason for SA behaviour of these materials in film form is attributed as the ground-state free electron bleaching in the conduction band due to the increased laser intensity. Due to increased structural disorder and the defect states or trap levels created by the dopants in the PANI system, the NLO properties of the PANI-MWCNT composite in both solution and film forms have significantly improved compared to those of pure PANI. Urbach tail analysis and carbon cluster determination revealed the presence of defect states in the composites system. The composite of PANI and MWCNT was verified using Fourier transform infrared (FTIR) spectroscopy. The functional elements present in the composites are verified by X-ray photoelectron spectroscopy. The NLO parameters of the samples, viz., the nonlinear absorption coefficient (β), the imaginary part of the nonlinear susceptibility <span><math><msubsup><mrow><mi>χ</mi></mrow><mrow><mi>i</mi></mrow><mrow><mo>(</mo><mn>3</mn><mo>)</mo></mrow></msubsup></math></span> , and the figure of merit (FOM) of PANI-MWCNT, exhibited a notable enhancement in their values over PANI. Moreover, the PANI-MWCNT film demonstrated superior SA performance and the PANI-MWCNT solution demonstrated better OL performance compared to that of the PANI film and solution respectively. Also the effects of dopant induced structural modifications and lattice disorder on the NLO behaviour of these materials are correlated with the obtained NLO parameters. The tunable NLO properties accomplished by controlling the structural phase and dopant-induced defects enhance the possibility of these nanostructures for applications in optical limiting, optical switching, optical modulation, optical pulse compression and laser pulse narrowing.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"6 ","pages":"Article 100431"},"PeriodicalIF":0.0,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748356","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Liquid-phase deposition of α-Fe2O3/n-Si heterojunction thin film photoanode for water splitting
Next Materials Pub Date : 2024-11-29 DOI: 10.1016/j.nxmate.2024.100437
Tomah Sogabe , Hiroshi Ono , Katsuyoshi Sakamoto , Soga Taima , Yoshitaka Okada
{"title":"Liquid-phase deposition of α-Fe2O3/n-Si heterojunction thin film photoanode for water splitting","authors":"Tomah Sogabe ,&nbsp;Hiroshi Ono ,&nbsp;Katsuyoshi Sakamoto ,&nbsp;Soga Taima ,&nbsp;Yoshitaka Okada","doi":"10.1016/j.nxmate.2024.100437","DOIUrl":"10.1016/j.nxmate.2024.100437","url":null,"abstract":"<div><div>The Liquid-phase deposition (LPD) method stands out as one of the most cost-effective techniques for fabricating thin films, due to its simple equipment requirements, low operational costs, and easy scalability while maintaining excellent film quality. In this work, we successfully demonstrate for the first time the synthesis of a heterojunction thin-film photoanode of hematite (<span><math><mrow><mi>α</mi><mi>-</mi><msub><mrow><mi>Fe</mi></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></mrow></math></span>) on an n-type silicon <span><math><mrow><mo>(</mo><mi>n</mi><mi>-</mi><mi>Si</mi><mo>)</mo></mrow></math></span> substrate using LPD. The <span><math><mrow><mi>α</mi><mi>-</mi><msub><mrow><mi>Fe</mi></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub><mo>/</mo><mi>n</mi><mi>-</mi><mi>Si</mi></mrow></math></span> heterojunction photoanodes fabricated by LPD exhibited superior photocurrent responses for water splitting, with greater light absorption and enhanced performance compared to photoanodes prepared on fluorine-doped tin oxide (FTO) glass substrates, indicating the high quality of the heterojunction interface. The LPD-fabricated heterojunctions showed an early onset of photocurrent at lower applied potentials compared to Pt-based metal electrodes, demonstrating a reduction in overpotential voltage of 0.3 V. Overall, the LPD method shows promising potential for fabricating high-quality <span><math><mrow><mi>α</mi><mi>-</mi><msub><mrow><mi>Fe</mi></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub><mo>/</mo><mi>n</mi><mi>-</mi><mi>Si</mi></mrow></math></span> thin films, with potential applications toward unassisted water splitting, offering an efficient and sustainable approach for green hydrogen production.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"6 ","pages":"Article 100437"},"PeriodicalIF":0.0,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748357","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A comprehensive review of recent advances in graphene, microswimmers, and microfluidics
Next Materials Pub Date : 2024-11-28 DOI: 10.1016/j.nxmate.2024.100435
Roopsandeep Bammidi , Hymavathi Madivada , Sreeramulu Dowluru
{"title":"A comprehensive review of recent advances in graphene, microswimmers, and microfluidics","authors":"Roopsandeep Bammidi ,&nbsp;Hymavathi Madivada ,&nbsp;Sreeramulu Dowluru","doi":"10.1016/j.nxmate.2024.100435","DOIUrl":"10.1016/j.nxmate.2024.100435","url":null,"abstract":"<div><div>The pace of research discoveries depends heavily on the substances employed and micro technologies. However, fascination with graphene and similar two-dimensional materials is growing due to the anticipated significant benefits in terms of both performance enhancement and atomic-scale growth. The prospects for integrating graphene, microswimmers, and microfluidic systems have become more apparent with the advent of new biomedical applications. With excellent mechanical characteristics, electrical and thermal conductivity, and biocompatibility, the material has the potential to revolutionize the delivery of next-generation innovative biomedical devices. This article investigates how these various systems might be coupled in novel ways, for as by imbuing microswimmers with graphene characteristics and using their mobility and the regulated fluidic conditions of microfluidics to achieve new therapeutic and diagnostic goals. Such applications include targeted drug delivery, non-invasive diagnosis, and environmental monitoring, in which the buoyancy of the microswimmer aids in relatively good movement with the fluidic media, aided by the microchannel structure and the microswimmer, which moves precisely through several micro channels. We delve into the challenges, opportunities, and the role of graphene in shaping biological domains relevant to the development of microswimmers and microfluidics. Through this exploration, we aim to uncover pathways for further innovation in biomedical research and application.Top of Form</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"6 ","pages":"Article 100435"},"PeriodicalIF":0.0,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Conductive hydrogel based on dual-network structure with high toughness, adhesion, self-healing and anti-freezing for flexible strain sensor
Next Materials Pub Date : 2024-11-28 DOI: 10.1016/j.nxmate.2024.100436
Ya Wen , Ling Yi Zeng , Xin Chun Wang, Hong Mei Chen, Xiu Chen Li, Hai Liang Ni, Wen Hao Yu, Yue Feng Bai, Ping Hu
{"title":"Conductive hydrogel based on dual-network structure with high toughness, adhesion, self-healing and anti-freezing for flexible strain sensor","authors":"Ya Wen ,&nbsp;Ling Yi Zeng ,&nbsp;Xin Chun Wang,&nbsp;Hong Mei Chen,&nbsp;Xiu Chen Li,&nbsp;Hai Liang Ni,&nbsp;Wen Hao Yu,&nbsp;Yue Feng Bai,&nbsp;Ping Hu","doi":"10.1016/j.nxmate.2024.100436","DOIUrl":"10.1016/j.nxmate.2024.100436","url":null,"abstract":"<div><div>The development of multi-functional hydrogels is necessary to meet the needs of flexible sensors in different application scenarios. A conductive hydrogel with high toughness, adhesion, self-healing and anti-freezing properties was prepared. The hydrogel was synthesized by in-situ polymerization of acrylic acid in glycerol hydrate solution system of gelatin and aluminum ion, and then cryogenically refrigerated. After low temperature treatment, the triple helix structure produced by the self-assembly of the gelatin in the hydrogel increases the cross-linking density of the hydrogel, and forms a double network with polyacrylic acid to improve its mechanical properties (stress up to 85.7 kPa, strain up to 1428 %). In addition, this triple helix structure can dissociate and recombine at different temperatures, and interact with other dynamic bonds (hydrogen bonds, Al<sup>3+</sup> coordination) in the system, so that the hydrogel has excellent self-healing ability (healing rate up to 86.8 %). Because the system contains a large number of -OH, -NH<sub>2</sub> and -COOH groups, it can adhere to the surface of various materials through hydrogen bonding. The free Al<sup>3+</sup> makes the hydrogel obtain good electrical conductivity and strain sensitivity (GF=3.01), and the strain sensor assembled by it has a stable and accurate monitoring effect on the fine movements of human body such as various joint movements and pronunciation. Additionally, the presence of glycerol provides anti-freezing properties, ensuring flexibility and electrical conductivity even at low temperatures (-20 <sup>◦</sup>C). This hydrogel is a promising candidate for intelligent wearable devices in extreme environments such as snow and ice sports.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"6 ","pages":"Article 100436"},"PeriodicalIF":0.0,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748355","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ti2PTe2 chalcogenide: A comprehensive DFT study on physical properties Ti2PTe2 Chalcogenide:关于物理性质的全面 DFT 研究
Next Materials Pub Date : 2024-11-27 DOI: 10.1016/j.nxmate.2024.100434
M.H. Mia , Mst.A. Khatun , M. Rahman
{"title":"Ti2PTe2 chalcogenide: A comprehensive DFT study on physical properties","authors":"M.H. Mia ,&nbsp;Mst.A. Khatun ,&nbsp;M. Rahman","doi":"10.1016/j.nxmate.2024.100434","DOIUrl":"10.1016/j.nxmate.2024.100434","url":null,"abstract":"<div><div>We have investigated the structural, mechanical, lattice dynamics, electronic, optical and thermal properties of Ti<sub>2</sub>PTe<sub>2</sub> chalcogenide using density functional theory for the first time. The optimized unit cell parameters show excellent agreement with experimental values. The stability of Ti<sub>2</sub>PTe<sub>2</sub> is confirmed by thermodynamic, mechanical, and dynamical stability criteria. The material exhibits softness, machinability, and brittleness, making it suitable for applications requiring ease of fabrication and damage tolerance. The compound is elastically and optically anisotropic. Its electronic properties reveal a metallic nature, characterized by a mix of covalent, ionic, and metallic bonding. Its ultra-low thermal conductivity suggests Ti<sub>2</sub>PTe<sub>2</sub> is a promising candidate for thermal barrier coatings (TBCs). Additionally, its strong UV absorption makes it useful for UV detectors, anti-reflective coatings, and protection against photo-disintegration. With a high static refractive index and impressive reflectivity, Ti<sub>2</sub>PTe<sub>2</sub> also holds potential for advanced display technologies and solar heating reduction. We believe this study will inspire further research, expanding the material’s application potential beyond traditional boundaries.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"7 ","pages":"Article 100434"},"PeriodicalIF":0.0,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720189","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Developing a dual-mode confined layer slip model for Al/Mg composites with incoherent FCC/HCP interfaces: Insights from molecular dynamics studies 为具有不连贯 FCC/HCP 界面的铝/镁复合材料开发双模约束层滑移模型:分子动力学研究的启示
Next Materials Pub Date : 2024-11-25 DOI: 10.1016/j.nxmate.2024.100433
Zhou Li , Tong Shen , Junhao Li , Shiqi Xia , Long Yu , Che Zhang
{"title":"Developing a dual-mode confined layer slip model for Al/Mg composites with incoherent FCC/HCP interfaces: Insights from molecular dynamics studies","authors":"Zhou Li ,&nbsp;Tong Shen ,&nbsp;Junhao Li ,&nbsp;Shiqi Xia ,&nbsp;Long Yu ,&nbsp;Che Zhang","doi":"10.1016/j.nxmate.2024.100433","DOIUrl":"10.1016/j.nxmate.2024.100433","url":null,"abstract":"<div><div>The classic Hall-Petch model effectively captures the relationship between strength and layer thickness for thicknesses above 100 nm, while the constrained layer slip (CLS) model provides a better prediction for thicknesses below 100 nm. Nonetheless, the precision of the current CLS model is insufficient, especially for structures with FCC/HCP interfaces, which limits the development of lightweight composites such as Al/Mg. To address this gap, this study uses molecular dynamics (MD) simulations to explore the CLS mechanism under compression in Al/Mg composites. We propose a novel dual-mode CLS model aimed at enhancing the accuracy of stress predictions across a wide range of layer thicknesses and various slip angles. Our findings indicate that with decreasing layer thickness and the loss of lattice structure, the FCC/HCP interface becomes unstable and exhibits reduced strength when the layer thickness falls below 26.7 nm. Moreover, as the slip angle rises from 0° to 75°, the improved interface compatibility aids in the initiation of basal slip in the Mg layer. This triggers a migration of dislocations from the Al side to the Mg side, thereby altering the dominant CLS mechanism. This work is expected to accelerate the development of Al/Mg composites and other similar FCC/HCP composite systems.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"6 ","pages":"Article 100433"},"PeriodicalIF":0.0,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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