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Convex Regular Polychora Nanocrystals with Dipole-Dipole Interactions. 具有偶极-偶极相互作用的凸规则多聚纳米晶体。
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2025-05-21 DOI: 10.3390/nano15100771
Orion Ciftja, Josep Batle, Mohamed Ahmed Hafez
{"title":"Convex Regular Polychora Nanocrystals with Dipole-Dipole Interactions.","authors":"Orion Ciftja, Josep Batle, Mohamed Ahmed Hafez","doi":"10.3390/nano15100771","DOIUrl":"https://doi.org/10.3390/nano15100771","url":null,"abstract":"<p><p>Structures composed of classical dipoles in higher-dimensional space present a unique opportunity to venture beyond the conventional paradigm of few-body or cluster physics. In this work, we consider the six convex regular polychora that exist in an Euclidean four-dimensional space as a theoretical benchmark for hte investigation of dipolar systems in higher dimensions. The structures under consideration represent the four-dimensional counterparts of the well-known Platonic solids in three-dimensions. A dipole is placed in each vertex of the structure and is allowed to interact with the rest of the system via the usual dipole-dipole interaction generalized to the higher dimension. We use numerical tools to minimize the total interaction energy of the systems and observe that all six structures represent dipole clusters with a zero net dipole moment. The minimum energy is achieved for dipoles arranging themselves with orientations whose angles are commensurate or irrational fractions of the number π.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 10","pages":""},"PeriodicalIF":4.4,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144151451","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Carbon Nanomaterials for a Sustainable Future: Advances in Energy Storage and Catalysis. 可持续未来的碳纳米材料:能源储存和催化的进展。
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2025-05-21 DOI: 10.3390/nano15100770
Yu Ma, Jinchen Fan, Yang Zhao
{"title":"Carbon Nanomaterials for a Sustainable Future: Advances in Energy Storage and Catalysis.","authors":"Yu Ma, Jinchen Fan, Yang Zhao","doi":"10.3390/nano15100770","DOIUrl":"https://doi.org/10.3390/nano15100770","url":null,"abstract":"<p><p>The increasing global demand for sustainable energy and the imperative to address environmental challenges have spurred a renaissance in advanced nanomaterials research [...].</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 10","pages":""},"PeriodicalIF":4.4,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144151423","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Carbon Nanosheets Grown via RF-PECVD on Graphite Films and Thermal Properties of Graphite Film/Aluminum Composites. RF-PECVD在石墨膜上生长碳纳米片及石墨膜/铝复合材料的热性能
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2025-05-21 DOI: 10.3390/nano15100773
Yifu Ma, Jinrui Qian, Ping Zhu, Junyao Ding, Kai Sun, Huasong Gou, Rustam Abirov, Qiang Zhang
{"title":"Carbon Nanosheets Grown via RF-PECVD on Graphite Films and Thermal Properties of Graphite Film/Aluminum Composites.","authors":"Yifu Ma, Jinrui Qian, Ping Zhu, Junyao Ding, Kai Sun, Huasong Gou, Rustam Abirov, Qiang Zhang","doi":"10.3390/nano15100773","DOIUrl":"https://doi.org/10.3390/nano15100773","url":null,"abstract":"<p><p>In this study, carbon nanosheets were deposited on the surface of graphite films for surface modification using radio frequency plasma enhanced chemical vapor deposition (RF-PECVD) method. The effects of catalyst addition and concentration, growth gas flow rate, and hydrogen plasma pretreatment on the size, morphology, and density of the deposited carbon nanosheets were investigated. These factors influence the deposition results by affecting the nucleation and growth processes of the carbon nanosheets, while the growth process affects their size. The surface morphology and distribution of the carbon nanosheets were characterized using scanning electron microscopy (SEM). Graphite film/aluminum composites were prepared using graphite films modified under different process conditions as reinforcements. The composite prepared with graphite films modified without catalysts showed significant improvement in thermal conductivity, achieving an xy-direction thermal conductivity of 705 W/(m·K) and a z-direction thermal conductivity of 14.8 W/(m·K), both of which are higher than those of unmodified graphite film/aluminum composites. X-ray diffraction (XRD) analysis was conducted to identify the phase composition of the resulting composites and confirm the structural integrity of the reinforcement after processing.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 10","pages":""},"PeriodicalIF":4.4,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144151425","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Breaking the Hardness-Wear Trade-Off: Quantitative Correlation in Nano-Al2O3-Reinforced Al10Cr17Fe20NiV4 High-Entropy Alloys. 打破硬度-磨损平衡:纳米al2o3增强al10cr17fe20ni4高熵合金的定量关联。
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2025-05-21 DOI: 10.3390/nano15100775
Cong Feng, Huan Wang, Yaping Wang
{"title":"Breaking the Hardness-Wear Trade-Off: Quantitative Correlation in Nano-Al<sub>2</sub>O<sub>3</sub>-Reinforced Al<sub>10</sub>Cr<sub>17</sub>Fe<sub>20</sub>NiV<sub>4</sub> High-Entropy Alloys.","authors":"Cong Feng, Huan Wang, Yaping Wang","doi":"10.3390/nano15100775","DOIUrl":"https://doi.org/10.3390/nano15100775","url":null,"abstract":"<p><p>Multi-principal element alloys (MPEAs) exhibit distinct characteristics compared to conventional single-principal element-based metallic materials, primarily due to their unique design, resulting in intricate microstructural features. Currently, a comprehensive understanding of the fabrication processes, compositional design, and microstructural influence on the tribological and corrosion behavior of multi-component alloys remains limited. While the hardness of MPEAs generally correlates positively with wear resistance, with higher hardness typically associated with improved wear resistance and reduced wear rates, quantitative relationships between these properties are not well established. In this study, the Al<sub>10</sub>Cr<sub>17</sub>Fe<sub>20</sub>NiV<sub>4</sub> alloy was selected as a model system. A homogeneous Al<sub>10</sub>Cr<sub>17</sub>Fe<sub>20</sub>NiV<sub>4</sub> alloy was successfully synthesized via mechanical alloying followed by spark plasma sintering (SPS). To further investigate the correlation between hardness and wear rate, varying concentrations of alumina nanoparticles were incorporated into the alloy matrix as a reinforcing phase. The results revealed that the Al<sub>10</sub>Cr<sub>17</sub>Fe<sub>20</sub>NiV<sub>4</sub> alloy exhibited a single-phase face-centered cubic (FCC) structure, which was maintained with the addition of alumina nanoparticles. The hardness of the Al<sub>10</sub>Cr<sub>17</sub>Fe<sub>20</sub>NiV<sub>4</sub> alloy without nano-alumina was 727 HV, with a corresponding wear rate of 2.9 × 10<sup>-4</sup> mm<sup>3</sup>·N<sup>-1</sup>·m<sup>-1</sup>. The incorporation of nano-alumina increased the hardness to 823 HV, and significantly reduced the wear rate to 1.6 × 10<sup>-4</sup> mm<sup>3</sup>·N<sup>-1</sup>·m<sup>-1</sup>, representing a 45% reduction. The Al<sub>2</sub>O<sub>3</sub> nanoparticles effectively mitigated alloy wear through crack passivation and matrix strengthening; however, excessive addition reversed this effect due to the agglomeration-induced brittleness and thermal mismatch. The quantitative relationship between hardness (HV) and wear rate (W) was determined as W = 2348 e<sup>(-0.006HV)</sup>. Such carefully bounded empirical relationships, as demonstrated in studies of cold-formed materials and dental enamel, remain valuable tools in applied research when accompanied by explicit scope limitations.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 10","pages":""},"PeriodicalIF":4.4,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144151413","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Hydrothermal Synthesis of Nanocomposites Combining Tungsten Trioxide and Zinc Oxide Nanosheet Arrays for Improved Photocatalytic Degradation of Organic Dye. 水热合成三氧化钨和氧化锌纳米片阵列纳米复合材料改善光催化降解有机染料。
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2025-05-21 DOI: 10.3390/nano15100772
Chien-Yie Tsay, Tao-Ying Hsu, Gang-Juan Lee, Chin-Yi Chen, Yu-Cheng Chang, Jing-Heng Chen, Jerry J Wu
{"title":"Hydrothermal Synthesis of Nanocomposites Combining Tungsten Trioxide and Zinc Oxide Nanosheet Arrays for Improved Photocatalytic Degradation of Organic Dye.","authors":"Chien-Yie Tsay, Tao-Ying Hsu, Gang-Juan Lee, Chin-Yi Chen, Yu-Cheng Chang, Jing-Heng Chen, Jerry J Wu","doi":"10.3390/nano15100772","DOIUrl":"https://doi.org/10.3390/nano15100772","url":null,"abstract":"<p><p>Both tungsten trioxide (WO<sub>3</sub>) nanosheet arrays and tungsten trioxide/zinc oxide (WO<sub>3</sub>/ZnO) nanocomposites were grown on fluorine-doped tin oxide (FTO) coated glass slides using a hydrothermal method to develop a visible-light-driven photocatalyst with easy reusability. Field emission scanning electron microscopy (FE-SEM) observations confirmed the formation of irregular oxide nanosheet arrays on the FTO surfaces. X-ray diffraction (XRD) analysis revealed the presence of hexagonal WO<sub>3</sub> and wurtzite ZnO crystal phases. UV-Vis diffuse reflectance spectroscopy showed that integrating ZnO nanostructures with WO<sub>3</sub> nanosheets resulted in a blue shift of the absorption edge and a reduced absorption capacity in the visible-light region. Photoluminescence (PL) spectra indicated that the WO 0.5/ZnO 2.0 sample exhibited the lowest electron-hole recombination rate among the WO<sub>3</sub>/ZnO nanocomposite sample. Photocatalytic degradation tests demonstrated that all WO<sub>3</sub>/ZnO nanocomposite samples had higher photodegradation rates for a 10 ppm methylene blue (MB) aqueous solution under visible-light irradiation compared to pristine WO<sub>3</sub> nanosheet arrays. Among them, the WO 0.5/ZnO 2.0 sample showed the highest photocatalytic efficiency. Furthermore, it exhibited excellent recyclability and high photodegradation stability over three cycles.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 10","pages":""},"PeriodicalIF":4.4,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144150251","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ru-Doped Induced Phase Engineering of MoS2 for Boosting Electrocatalytic Hydrogen Evolution. 促进电催化析氢的二硫化钼钌掺杂诱导相工程。
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2025-05-21 DOI: 10.3390/nano15100777
Renjie Li, Meng Yu, Junjie Li, Ning Wang, Xiaolong Yang, Yanhua Peng
{"title":"Ru-Doped Induced Phase Engineering of MoS<sub>2</sub> for Boosting Electrocatalytic Hydrogen Evolution.","authors":"Renjie Li, Meng Yu, Junjie Li, Ning Wang, Xiaolong Yang, Yanhua Peng","doi":"10.3390/nano15100777","DOIUrl":"https://doi.org/10.3390/nano15100777","url":null,"abstract":"<p><p>Electrochemical hydrogen evolution reaction (HER) holds great potential as a sustainable strategy for green hydrogen production. However, it still faces significant challenges due to the lack of highly efficient electrocatalysts. Herein, a synergistic approach by incorporating Ru atoms into MoS<sub>2</sub> nanosheets to optimize the structure and conductivity has been proposed, which could improve the HER performance of MoS<sub>2</sub> under alkaline conditions. Combining theoretical calculations and structural characterizations, it is demonstrated that the Ru atom introduction leads to the localized distortions of MoS<sub>2</sub>, generating additional active sites for H* adsorption, and reduces the free energy to adsorb and desorb hydrogen. Furthermore, the Ru introduction makes partial transformation from the 2H phase to the 1T phase in MoS<sub>2</sub>, which results in the change of the electronic structure and further enhances the electrical conductivity. As a result, the Ru-doped MoS<sub>2</sub> electrocatalysts exhibit the high HER activities with the low overpotentials of 61 mV and 79 mV at 10 mA cm<sup>-2</sup> in 1.0 M KOH and alkaline seawater, respectively. This work provides a novel design strategy for enhancing HER activity through the synergistic modulation of structural and electronic properties, offering valuable insights for the development of efficient electrocatalysts for hydrogen evolution.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 10","pages":""},"PeriodicalIF":4.4,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144151252","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Enhanced Electrocatalysts for Oxygen Reduction Reaction: Insights from Accelerated Stress Testing and IL-TEM Analysis. 氧还原反应的增强型电催化剂:来自加速应力测试和IL-TEM分析的见解。
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2025-05-21 DOI: 10.3390/nano15100776
Angelina S Pavlets, Elizaveta A Moguchikh, Ilya V Pankov, Yana V Astravukh, Sergey V Belenov, Anastasia A Alekseenko
{"title":"Enhanced Electrocatalysts for Oxygen Reduction Reaction: Insights from Accelerated Stress Testing and IL-TEM Analysis.","authors":"Angelina S Pavlets, Elizaveta A Moguchikh, Ilya V Pankov, Yana V Astravukh, Sergey V Belenov, Anastasia A Alekseenko","doi":"10.3390/nano15100776","DOIUrl":"https://doi.org/10.3390/nano15100776","url":null,"abstract":"<p><p>This report introduces a high-performance bimetallic electrocatalyst for the oxygen reduction reaction (ORR) featuring a 20 wt.% platinum content. The PtCu-based catalyst combines de-alloyed nanoparticles (NPs) supported on nitrogen-doped carbon. Enhanced uniformity in NP distribution significantly boosts the catalyst performance. Nitrogen-doped carbon provides active centers for NP deposition, which is confirmed by HAADF-STEM and EDX. The PtCu/CN catalyst achieves over 5.6 times the ORR mass activity and two times the stability under pulse cycling compared to commercial Pt/C. Uniquely, the study examines bimetallic NPs and local nano-sites before and after stress testing using IL-TEM. In situ analysis of PtCu/CN microstructure revealed two primary degradation mechanisms, (i) partial dissolution of NPs and (ii) NP agglomeration, with the C-N support significantly mitigating these effects through strong NP-support interactions. The findings underscore the prospects of bimetallic PtCu catalysts with nitrogen-doped support by showcasing exceptional ORR activity and durability.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 10","pages":""},"PeriodicalIF":4.4,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144151485","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Gated Nanosensor for Sulphate-Reducing Bacteria Detection. 硫酸盐还原菌检测的门控纳米传感器。
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2025-05-21 DOI: 10.3390/nano15100774
Alba López-Palacios, Ángela Morellá-Aucejo, Yolanda Moreno, Román Ponz-Carcelén, María Pedro-Monzonís, M Dolores Marcos, Andrea Bernardos, Félix Sancenón, Elena Aznar, Ramón Martínez-Máñez, Andy Hernández-Montoto
{"title":"Gated Nanosensor for Sulphate-Reducing Bacteria Detection.","authors":"Alba López-Palacios, Ángela Morellá-Aucejo, Yolanda Moreno, Román Ponz-Carcelén, María Pedro-Monzonís, M Dolores Marcos, Andrea Bernardos, Félix Sancenón, Elena Aznar, Ramón Martínez-Máñez, Andy Hernández-Montoto","doi":"10.3390/nano15100774","DOIUrl":"https://doi.org/10.3390/nano15100774","url":null,"abstract":"<p><p><i>Desulfovibrio vulgaris</i> is an anaerobic microorganism belonging to the group of sulphate-reducing bacteria (SRB). SRB form biofilms on metal surfaces in water supply networks, producing a microbiologically influenced corrosion (MIC). This process produces the deterioration of metal surfaces, leading to high economic costs and different environmental safety and health problems related to its chemical treatment. For that reason, rapid and accurate detection methods of SRB are needed. In this work, a new detection system for <i>Desulfovibrio</i> has been developed using gated nanoporous materials. The probe is based on hybrid nanoporous alumina films encapsulating a fluorescent molecule (rhodamine B), whose release is controlled by an oligonucleotide gate. Upon exposure to <i>Desulfovibrio</i>'s genomic material, a movement of the oligonucleotide gatekeeper happens, resulting in the selective delivery of the entrapped rhodamine B. The developed material shows high selectivity and sensitivity for detecting <i>Desulfovibrio</i> DNA in aqueous buffer and biological media. The implementation of this technology for the detection of <i>Desulfovibrio</i> as a tool for monitoring water supply networks is innovative and allows real-time in situ monitoring, making it possible to detect the growth of <i>Desulfovibrio</i> inside of pipes at an early stage and perform timely interventions to reverse it.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 10","pages":""},"PeriodicalIF":4.4,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144151504","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Research Status of Agricultural Nanotechnology and Its Application in Horticultural Crops. 农业纳米技术及其在园艺作物中的应用研究现状。
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2025-05-20 DOI: 10.3390/nano15100765
Xiaobin Wen, Zhihao Lin, Bin Sheng, Xueling Ye, Yiming Zhao, Guangyang Liu, Ge Chen, Lin Qin, Xinyan Liu, Donghui Xu
{"title":"Research Status of Agricultural Nanotechnology and Its Application in Horticultural Crops.","authors":"Xiaobin Wen, Zhihao Lin, Bin Sheng, Xueling Ye, Yiming Zhao, Guangyang Liu, Ge Chen, Lin Qin, Xinyan Liu, Donghui Xu","doi":"10.3390/nano15100765","DOIUrl":"https://doi.org/10.3390/nano15100765","url":null,"abstract":"<p><p>Global food security is facing numerous severe challenges. Population growth, climate change, and irrational agricultural inputs have led to a reduction in available arable land, a decline in soil fertility, and difficulties in increasing crop yields. As a result, the supply of food and agricultural products is under serious threat. Against this backdrop, the development of new technologies to increase the production of food and agricultural products and ensure their supply is extremely urgent. Agricultural nanotechnology, as an emerging technology, mainly utilizes the characteristics of nanomaterials such as small size, large specific surface area, and surface effects. It plays a role in gene delivery, regulating crop growth, adsorbing environmental pollutants, detecting the quality of agricultural products, and preserving fruits and vegetables, providing important technical support for ensuring the global supply of food and agricultural products. Currently, the research focus of agricultural nanotechnology is concentrated on the design and preparation of nanomaterials, the regulation of their properties, and the optimization of their application effects in the agricultural field. In terms of the research status, certain progress has been made in the research of nano-fertilizers, nano-pesticides, nano-sensors, nano-preservation materials, and nano-gene delivery vectors. However, it also faces problems such as complex processes and incomplete safety evaluations. This review focuses on the horticultural industry, comprehensively expounding the research status and application progress of agricultural nanotechnology in aspects such as the growth regulation of horticultural crops and the quality detection and preservation of horticultural products. It also deeply analyzes the opportunities and challenges faced by the application of nanomaterials in the horticultural field. The aim is to provide a reference for the further development of agricultural nanotechnology in the horticultural industry, promote its broader and more efficient application, contribute to solving the global food security problem, and achieve sustainable agricultural development.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 10","pages":""},"PeriodicalIF":4.4,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144151240","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Accurate Deep Potential Model of Temperature-Dependent Elastic Constants for Phosphorus-Doped Silicon. 掺磷硅弹性常数的精确深势模型。
IF 4.4 3区 材料科学
Nanomaterials Pub Date : 2025-05-20 DOI: 10.3390/nano15100769
Miao Gao, Xiaorui Bie, Yi Wang, Yuhang Li, Zhaoyang Zhai, Haoqi Lyu, Xudong Zou
{"title":"Accurate Deep Potential Model of Temperature-Dependent Elastic Constants for Phosphorus-Doped Silicon.","authors":"Miao Gao, Xiaorui Bie, Yi Wang, Yuhang Li, Zhaoyang Zhai, Haoqi Lyu, Xudong Zou","doi":"10.3390/nano15100769","DOIUrl":"https://doi.org/10.3390/nano15100769","url":null,"abstract":"<p><p>Accurate predictions of elastic properties under varying doping concentrations and temperatures are critical for designing reliable silicon-based micro-/nano-electro-mechanical systems (MEMS/NEMS). Empirical potentials typically lack accuracy for elastic predictions, whereas density functional theory (DFT) calculations are precise but computationally expensive. In this study, we developed a highly accurate and efficient machine learning-based Deep Potential (DP) model to predict the elastic constants of phosphorus-doped silicon (Si<sub>64-x</sub>P<sub>x</sub>, x = 0, 1, 2, 3, 4) within a temperature range of 0-500 K. The DP model was rigorously validated against benchmark DFT results. At 0 K, the elastic constants predicted by our DP model exhibited excellent agreement with experimental data, achieving a mean absolute percentage error (MAPE) of only 2.88%. We investigated the effects of doping on elastic constants in single-crystal silicon and determined their second-order temperature coefficients. The calculations demonstrated distinct doping-induced variations, showing pronounced decreases in C<sub>11</sub> and C<sub>44</sub> and a moderate increase in C<sub>12</sub>. Finite-element analyses using the fitted temperature coefficients indicated improved thermal stability of silicon resonators through phosphorus doping. Our study explores the integration of machine learning-based atomic-scale simulations with MEMS/NEMS design, providing practical guidance for optimal dopant selection to enhance silicon resonator thermal stability.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":"15 10","pages":""},"PeriodicalIF":4.4,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144151337","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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