Materials Today Physics最新文献_第9页

Heteroatom-doping effects on high-temperature infrared emission of (LaPr)2Ce2O7 ceramics 杂原子掺杂对（LaPr）2Ce2O7陶瓷高温红外发射的影响

IF 1 2区材料科学

Materials Today Physics Pub Date : 2025-01-01 DOI: 10.1016/j.mtphys.2024.101615

Guang-Yang Xin , Xieeryazidan Aday , Cheng-Yu He , Bao-Hua Liu , Guo-Yu Ren , Hui-Xia Guo , Xiang-Hu Gao

{"title":"Heteroatom-doping effects on high-temperature infrared emission of (LaPr)2Ce2O7 ceramics","authors":"Guang-Yang Xin , Xieeryazidan Aday , Cheng-Yu He , Bao-Hua Liu , Guo-Yu Ren , Hui-Xia Guo , Xiang-Hu Gao","doi":"10.1016/j.mtphys.2024.101615","DOIUrl":"10.1016/j.mtphys.2024.101615","url":null,"abstract":"<div><div>Manipulating thermal radiation through electromagnetic waves while maximizing heat transfer efficiency is critical for energy conservation and thermal protection in high-temperature environments. In this study, a series of heteroatom-doped (LaPr)<sub>2</sub>Ce<sub>2</sub>O<sub>7</sub> ceramics are synthesized, with a defect fluorite structure, exhibiting differential infrared radiation properties over a broad spectrum. In particular, doping with low-valence transition metals (Cu and Co) introduces impurity levels and oxygen vacancies, effectively reducing the intrinsic bandgap and increasing emissivity at wavelengths below 6 μm. Meanwhile, the mismatched properties in mass and ionic radius between the dopants and host atoms increase the asymmetry of the lattice structure, which is beneficial for long-wavelength emissivity (>6 μm). The infrared emissivity of (LaPrCu)<sub>2</sub>Ce<sub>2</sub>O<sub>7</sub> reaches 0.870 across a broad wavelength range from 0.78 μm to 16 μm, surpassing that of pristine (LaPr)<sub>2</sub>Ce<sub>2</sub>O<sub>7</sub>. This enhancement is attributed to the effective collaboration of impurity absorption, free carrier absorption, and lattice absorption. More importantly, the achieved near black-body thermal emissivity at 1300 °C is suitable for applications in high-temperature thermal radiation. In contrast, the introduction of rare-earth elements (Gd and Ho) has a small impact on infrared emissivity due to their similar characteristics to La<sup>3+</sup> and Pr<sup>3+</sup>. Our findings provide a valuable reference for achieving high-performance infrared emission in rare-earth cerates through doping engineering.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"50 ","pages":"Article 101615"},"PeriodicalIF":10.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142782495","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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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Computational investigation of NaKFePO4F fluorophosphate as a high-performance cathode material for Na/K-ion batteries Na/ k离子电池高性能正极材料NaKFePO4F的计算研究

IF 1 2区材料科学

Materials Today Physics Pub Date : 2025-01-01 DOI: 10.1016/j.mtphys.2024.101623

Abdelghani Bensassi , Zineb El Kacemi , Zouhir Mansouri , Abdelfattah Mahmoud , Mohamed Balli , Abdallah El Kenz , Abdelilah Benyoussef , Omar Mounkachi

{"title":"Computational investigation of NaKFePO4F fluorophosphate as a high-performance cathode material for Na/K-ion batteries","authors":"Abdelghani Bensassi , Zineb El Kacemi , Zouhir Mansouri , Abdelfattah Mahmoud , Mohamed Balli , Abdallah El Kenz , Abdelilah Benyoussef , Omar Mounkachi","doi":"10.1016/j.mtphys.2024.101623","DOIUrl":"10.1016/j.mtphys.2024.101623","url":null,"abstract":"<div><div>Recently, NaKFePO<sub>4</sub>F, a layered iron-based fluorophosphate, has been proposed as a promising cathode material for both sodium-ion (SIBs) and potassium-ion batteries (KIBs), with an ion-exchange strategy significantly enhancing its capacity and addressing its low electronic conductivity. However, the atomic-scale mechanisms driving these improvements have yet to be fully explained. For this reason, density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations were systematically employed to assess the electrochemical feasibility of NaKFePO<sub>4</sub>F as a novel cathode material for these batteries. Analysis of energetically stable configurations reveals that a 50 % exchange of Na with K stabilizes and activates the previously inert sites in the pristine Na<sub>2</sub>FePO<sub>4</sub>F material. Notably, NaKFePO<sub>4</sub>F exhibits enhanced thermodynamic stability and electronic conductivity, with a reduced band gap of 2.40 eV compared to 3.18 eV in the pristine material. Moreover, NaKFePO<sub>4</sub>F was found to exhibit a low activation energy barrier of 0.42 eV for K ions, as determined by climbing image nudged elastic band (CI-NEB) computations. AIMD predictions also indicate that this material can sustain elevated temperatures from 300 K to 800 K, with ion diffusivity described accordingly. Ultimately, NaKFePO<sub>4</sub>F achieved an average discharge voltage of 3.67 V and an energy density of 426 Wh/kg for KIBs, surpassing the 3.49 V discharge voltage and 405 Wh/kg energy density of SIBs. Given these predicted results, NaKFePO<sub>4</sub>F is expected to be a promising cathode material for post-lithium-ion battery technology.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"50 ","pages":"Article 101623"},"PeriodicalIF":10.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142804676","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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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Rapid prediction of phonon density of states by crystal attention graph neural network and high-throughput screening of candidate substrates for wide bandgap electronic cooling 晶体注意图神经网络快速预测声子态密度及宽带隙电子冷却候选衬底的高通量筛选

IF 1 2区材料科学

Materials Today Physics Pub Date : 2025-01-01 DOI: 10.1016/j.mtphys.2024.101632

Mohammed Al-Fahdi , Changpeng Lin , Chen Shen , Hongbin Zhang , Ming Hu

{"title":"Rapid prediction of phonon density of states by crystal attention graph neural network and high-throughput screening of candidate substrates for wide bandgap electronic cooling","authors":"Mohammed Al-Fahdi , Changpeng Lin , Chen Shen , Hongbin Zhang , Ming Hu","doi":"10.1016/j.mtphys.2024.101632","DOIUrl":"10.1016/j.mtphys.2024.101632","url":null,"abstract":"<div><div>Machine learning has demonstrated superior performance in predicting vast materials properties. However, predicting a spectral-like continuous material property such as phonon density of states (DOS) is more challenging for machine learning. In this work, with phonon DOS of 4994 inorganic structures with 62 unique elements calculated by density functional theory (DFT), we developed a crystal attention graph neural network (CATGNN) model for predicting total phonon DOS of crystalline materials. The computational cost of training the CATGNN model is several orders of magnitude cheaper than full DFT calculations. We find that high vibrational similarity or phonon DOS overlap is not the only requirement to obtain high interfacial thermal conductance (ITC) instead, the average acoustic group velocity of heat source and heat sink for the acoustic branches in the phonon DOS overlap region is equally important in determining ITC. Pearson correlation analysis yields a few simple material descriptors that are strongly but negatively correlated with ITC. These easy-to-calculate material features combined with the proposed high average acoustic group velocity and phonon DOS overlap predicted by CATGNN model offer a new reliable and fast route for high-throughput screening of novel crystalline materials with desirable high ITC for phonon-mediated thermal management of wide bandgap electronics.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"50 ","pages":"Article 101632"},"PeriodicalIF":10.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142857909","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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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Insights into the enhanced ORR activity of FeN4-embedded graphene through interface interactions with metal substrates: Electronic vs. geometric descriptors 通过与金属衬底的界面相互作用，深入了解嵌入fen4的石墨烯增强的ORR活性：电子与几何描述符

IF 1 2区材料科学

Materials Today Physics Pub Date : 2025-01-01 DOI: 10.1016/j.mtphys.2024.101633

Silu Li , Donghai Wu , Lulu Gao , Jiahang Li , Gang Tang , Zaiping Zeng , Dongwei Ma

{"title":"Insights into the enhanced ORR activity of FeN4-embedded graphene through interface interactions with metal substrates: Electronic vs. geometric descriptors","authors":"Silu Li , Donghai Wu , Lulu Gao , Jiahang Li , Gang Tang , Zaiping Zeng , Dongwei Ma","doi":"10.1016/j.mtphys.2024.101633","DOIUrl":"10.1016/j.mtphys.2024.101633","url":null,"abstract":"<div><div>Recent experiments have revealed that the oxygen reduction reaction (ORR) performances of transition-metal and nitrogen codoped carbon (TM-N-C) can be drastically improved by interfacing with TM nanoparticles. However, the key factors that derive from this emerging composite SAC and can well correlate with the boosted ORR activity is still unclear. Herein, taking the FeN<sub>4</sub>-embedded graphene (FeN<sub>4</sub>-G) as example, we built a series of model heterointerface systems, by placing FeN<sub>4</sub>-G on various common TM surfaces (denoted as FeN<sub>4</sub>-M), to explore the enhancement origin. Based on extensive density functional theory calculations, we find that all the FeN<sub>4</sub>-M systems exhibit higher ORR activity than the free-standing FeN<sub>4</sub>-G, and even most FeN<sub>4</sub>-M systems are much more active than the Pt(111) surface. Furthermore, for the descriptor construction, however there is no apparent correlation between the ORR activity and the electronic structures of Fe active centers, the ones that are closely relevant with ORR activity of the free-standing FeN<sub>4</sub>-G. Instead, interestingly the interlayer distance between FeN<sub>4</sub>-G and the underlying metal substrates, an intrinsic geometric structure parameter, has been identified to linearly correlate with the binding strengths of ORR intermediates and ORR overpotential well. Present work provides a novel insight into the structure-activity relationship of the composite SACs consisting of Fe-N-C and metal nanoparticles.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"50 ","pages":"Article 101633"},"PeriodicalIF":10.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142857910","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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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Corrigendum to ‘BiCuSeO based thermoelectric materials: Innovations and challenges’ [Mater. Today Phys. 35 (2023) 101104] 基于 BiCuSeO 的热电材料：创新与挑战' [Materials Today Physics 35 (2023) 101104] 的更正

IF 1 2区材料科学

Materials Today Physics Pub Date : 2025-01-01 DOI: 10.1016/j.mtphys.2024.101621

Wenxin Tang , Wanyu Qian , Shuanglin Jia , Ke Li , Zhifang Zhou , Jinle Lan , Yuan-Hua Lin , Xiaoping Yang

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Plasmonic photothermal superhydrophobic surface with nanotubes thermal insulating blanket for anti-icing and anti-frosting under weak light illumination 等离子体光热超疏水表面纳米管绝热层在弱光照下的防冰防霜研究

IF 1 2区材料科学

Materials Today Physics Pub Date : 2025-01-01 DOI: 10.1016/j.mtphys.2024.101625

Huamei Zhong, Chengjie Xiang, Zhifeng Hu, Xinge Yang, Haoran Liu, Ruzhu Wang

{"title":"Plasmonic photothermal superhydrophobic surface with nanotubes thermal insulating blanket for anti-icing and anti-frosting under weak light illumination","authors":"Huamei Zhong, Chengjie Xiang, Zhifeng Hu, Xinge Yang, Haoran Liu, Ruzhu Wang","doi":"10.1016/j.mtphys.2024.101625","DOIUrl":"10.1016/j.mtphys.2024.101625","url":null,"abstract":"<div><div>Accumulation of ice and frost poses a substantial threat to the safe and efficient operation of transportation and energy infrastructures, such as aircraft, vessels, and wind turbines. While photothermal superhydrophobic surfaces have emerged as a promising solution for anti- and de-icing, the high thermal conductivity of metal substrates leads to large heat losses that limits the thermal efficiency of photothermal surfaces. In addition, the hard and brittle micro-nanostructure is an important obstacle limiting the practical application of superhydrophobic surfaces. Herein, the flexible poly(vinylidene fluoride) (PVDF) is employed to stabilize the rigid plasmonic titanium nitride (TiN) particles, and then a micro-hexagonal network structure containing fibers and knots is constructed on the surface of insulated titania nanotube layer by electrospinning. This photothermal superhydrophobic layer achieves a remarkable temperature increase of 75.3 °C under 1 Sun illumination, driven by high solar absorption, plasmon resonance, and enhanced thermal insulation. The surface exhibits excellent superhydrophobicity, enabling superior anti-icing and anti-frosting performance, even under reduced illumination (0.35 Sun). At −23 °C, the surface remains frost-free for up to 9 h and can melt ice within 300 s. This design offers significant potential for applications in transportation, energy systems, and other critical infrastructures.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"50 ","pages":"Article 101625"},"PeriodicalIF":10.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142804624","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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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Corrigendum to “Topological materials for near-field radiative heat transfer” [Mater. Today Phys., Volume 46, August 2024, 101489] 应改正的错误,

IF 1 2区材料科学

Materials Today Physics Pub Date : 2025-01-01 DOI: 10.1016/j.mtphys.2024.101629

Azadeh Didari-Bader , Seonyeong Kim , Heejin Choi , Sunae Seo , Piyali Biswas , Heejeong Jeong , Chang-Won Lee

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Ferroelectric memristor and its neuromorphic computing applications 铁电记忆电阻器及其神经形态计算应用

IF 1 2区材料科学

Materials Today Physics Pub Date : 2025-01-01 DOI: 10.1016/j.mtphys.2024.101607

Junmei Du , Bai Sun , Chuan Yang , Zelin Cao , Guangdong Zhou , Hongyan Wang , Yuanzheng Chen

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SrTiO3 enhanced high thermal conductivity and emissivity PVDF composite films for radiative cooling SrTiO3增强高导热率和发射率PVDF复合辐射冷却膜

IF 1 2区材料科学

Materials Today Physics Pub Date : 2025-01-01 DOI: 10.1016/j.mtphys.2024.101637

Yulong Qiao , Mengyang Wang , Hewei Ding , Jin Li , Junmei Zhang , Guiguang Qi , Xiongbo Yang , Xinyu Tan

{"title":"SrTiO3 enhanced high thermal conductivity and emissivity PVDF composite films for radiative cooling","authors":"Yulong Qiao , Mengyang Wang , Hewei Ding , Jin Li , Junmei Zhang , Guiguang Qi , Xiongbo Yang , Xinyu Tan","doi":"10.1016/j.mtphys.2024.101637","DOIUrl":"10.1016/j.mtphys.2024.101637","url":null,"abstract":"<div><div>When using high-power devices outdoors, especially in sunny summers, power losses coupled with direct sunlight can cause devices to overheat. This overheating not only disrupts their normal functioning but also increases the risk of fire accidents. To address this issue, the flexible polyvinylidene fluoride (PVDF)/strontium titanate (SrTiO<sub>3</sub>, denoted as ST) composite films (abbreviated as P-S-x where x represents the mass ratio of PVDF to ST, x = 0.5, 1, 1.5, 1.75) were developed through a simple mixing method. Outdoor Radiant Cooling tests demonstrate that the P-S-1.75 sample exhibits an average cooling effect ∼14.2 °C compared with pure PVDF sample and an average cooling effect ∼20.2 °C compared with a bare Al sample. The P-S-1.75 sample with a thickness of 115 μm achieves exceptional performance in the broadband mid-infrared range from 2.5 to 25 μm with an average emissivity reaching about 97 %. And the max reflectance of P-S-1.75 sample reaches 90 % in the range of 0.5–2.0 μm. Furthermore, P-S-1.75 sample obtains a thermal conductivity ∼1.97 W/(m·K) which is about ten times higher than that of pure PVDF (0.2 W/(m·K)), and a cooling effect of 11.7 °C on the ceramic heating plate was obtained. The outstanding cooling performance exhibited by P-S-1.75 coating can be attributed to its exceptional radiative cooling capacity and high thermal conductivity. This work provides a new idea to obtain polymer/ceramic composite materials with excellent radiative cooling performance in cooling applications.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"50 ","pages":"Article 101637"},"PeriodicalIF":10.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142879930","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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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Transforming high-resolution imaging: A comprehensive review of advances in metasurfaces and metalenses 转换高分辨率成像：超表面和超透镜研究进展综述

IF 1 2区材料科学

Materials Today Physics Pub Date : 2025-01-01 DOI: 10.1016/j.mtphys.2024.101628

Nikolay Lvovich Kazanskiy , Svetlana Nikolaevna Khonina , Muhammad Ali Butt

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