Journal of Materials Science最新文献

筛选
英文 中文
Cross-scale regulation mechanisms of alloying elements on the mechanical properties of β-Ti alloys: a synergistic strategy to integrate machine learning and first-principles calculations 合金元素对β-Ti合金力学性能的跨尺度调节机制:一种整合机器学习和第一性原理计算的协同策略
IF 4.4 3区 材料科学
Journal of Materials Science Pub Date : 2026-09-17 DOI: 10.1007/s10853-026-13681-0
Chumeng Xiang, Jingzhou Wen, Junlei Yin, Chengxiong Zou, William Yi Wang, Jinshan Li, Na Yan, Huiqing Fan
{"title":"Cross-scale regulation mechanisms of alloying elements on the mechanical properties of β-Ti alloys: a synergistic strategy to integrate machine learning and first-principles calculations","authors":"Chumeng Xiang,&nbsp;Jingzhou Wen,&nbsp;Junlei Yin,&nbsp;Chengxiong Zou,&nbsp;William Yi Wang,&nbsp;Jinshan Li,&nbsp;Na Yan,&nbsp;Huiqing Fan","doi":"10.1007/s10853-026-13681-0","DOIUrl":"10.1007/s10853-026-13681-0","url":null,"abstract":"<div><p>Computational materials science is currently experiencing a significant transformation, driven by data-driven methodologies that present new opportunities for materials design and optimization. Since titanium alloys are essential structural materials in the aerospace industry, enhancing their mechanical properties holds considerable scientific and engineering importance. This research employs a hybrid strategy that combines data-driven and knowledge-enabled approaches to systematically create a database based on the Mendeleev periodic table. This database includes fundamental physical properties, such as enthalpy of formation (∆H), electron work function (Φ), and lattice distortion energy (ΔE<sub>LD</sub>). This framework enables quantitative analysis at both the atomic and electronic scales, particularly focusing on the coupling mechanisms involved. This includes examining how solute-size misfit and electron redistribution contribute to solid-solution strengthening. Additionally, the electron work function is identified as a crucial descriptor for multiscale feature engineering. A hybrid model has been developed by integrating physics-based theoretical equations with knowledge-enabled data-driven algorithms. To create an interpretable model that connects composition, properties, and performance, four key features were selected from a pool of 138 experimentally validated datasets, after screening 170 candidate features. This model demonstrates high accuracy in predicting the Young’s modulus and yield strength of titanium alloys, significantly reducing reliance on empirical trial-and-error methods while providing quantitative guidance for the intelligent design of high-performance titanium alloys.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 43","pages":"33936 - 33955"},"PeriodicalIF":4.4,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149099116","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
Retraction Note: A simple route to form magnetic chitosan nanoparticles from coaxial-electrospun composite nanofibers 缩回注:用同轴静电纺复合纳米纤维制备磁性壳聚糖纳米粒子的简单方法
IF 4.4 3区 材料科学
Journal of Materials Science Pub Date : 2026-09-17 DOI: 10.1007/s10853-026-13731-7
Bin Wang, Pei-pei Zhang, Gareth R. Williams, Christopher Branford-White, Jing Quan, Hua-li Nie, Li-min Zhu
{"title":"Retraction Note: A simple route to form magnetic chitosan nanoparticles from coaxial-electrospun composite nanofibers","authors":"Bin Wang,&nbsp;Pei-pei Zhang,&nbsp;Gareth R. Williams,&nbsp;Christopher Branford-White,&nbsp;Jing Quan,&nbsp;Hua-li Nie,&nbsp;Li-min Zhu","doi":"10.1007/s10853-026-13731-7","DOIUrl":"10.1007/s10853-026-13731-7","url":null,"abstract":"","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 42","pages":"33369 - 33369"},"PeriodicalIF":4.4,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023026","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
Engineering MXene/MnO2 heterojunctions on biomass-derived carbon for enhanced capacitive performance 生物质碳上MXene/MnO2异质结的工程研究,以提高电容性能
IF 4.4 3区 材料科学
Journal of Materials Science Pub Date : 2026-09-17 DOI: 10.1007/s10853-026-13737-1
Yanqing Cai, Yinyin Jin, Yalin Zhang, Xiaosong Wei, Xinggang Chen, Ying Xu
{"title":"Engineering MXene/MnO2 heterojunctions on biomass-derived carbon for enhanced capacitive performance","authors":"Yanqing Cai,&nbsp;Yinyin Jin,&nbsp;Yalin Zhang,&nbsp;Xiaosong Wei,&nbsp;Xinggang Chen,&nbsp;Ying Xu","doi":"10.1007/s10853-026-13737-1","DOIUrl":"10.1007/s10853-026-13737-1","url":null,"abstract":"<div><p>Supercapacitors hold great promise for high-power applications; yet, their energy density is often constrained by the intrinsic limitations of conventional charge storage mechanisms. Herein, a novel ternary heterostructure hCC/Ti<sub>3</sub>C<sub>2</sub>T<sub><i>x</i></sub>@MnO<sub>2</sub> (CTM) was constructed via sequential hydrothermal compositing of hCC (Corn straw biochar) with MXene and MnO<sub>2</sub>. The interfacial Ti–O–Mn bonding enables rapid charge transfer and directional electron migration, leading to enhanced specific capacitance, rate capability, cycling stability, and conductivity. Subsequently, the phase structure, morphology, and electrochemical performance of the composites with different KMnO<sub>4</sub> additions were characterized. The results demonstrate that all composites exhibit high specific capacitance and good cycling stability. Among them, hCC/Ti<sub>3</sub>C<sub>2</sub>T<sub><i>x</i></sub>@MnO<sub>2</sub>‑2(CTM‑2), corresponding to a KMnO<sub>4</sub> addition of 0.24 g, exhibits outstanding electrochemical performance, with a specific capacitance per electrode of 1049.95 F g<sup>−1</sup> at 5 mV s<sup>−1</sup>, a specific surface area reaching 1041.72 m<sup>2</sup> g<sup>−1</sup> and a surface capacitive contribution reaching 0.91. When assembled into a symmetric device, CTM-2 delivers a specific capacitance of 192.25 F, corresponding to a specific capacitance per electrode of 769 F g<sup>−1</sup> at 0.1 A g<sup>−1</sup>. This work provides an environmentally sustainable strategy for fabricating high-performance supercapacitors and highlights the promising potential of CTM-based materials for such applications.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 42","pages":"33279 - 33296"},"PeriodicalIF":4.4,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023153","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
Microstructure evolution and dynamic recrystallization of spray-formed Al–Zn–Mg–Cu alloy under hot deformation 热变形下喷射成形Al-Zn-Mg-Cu合金组织演变及动态再结晶
IF 4.4 3区 材料科学
Journal of Materials Science Pub Date : 2026-09-17 DOI: 10.1007/s10853-026-13710-y
Luyang Tao, Zhiwu Zhang, Wenhao Jia, Chuanhua Sun, Dayong Li, Zhihong Jia, Guowei Zhou
{"title":"Microstructure evolution and dynamic recrystallization of spray-formed Al–Zn–Mg–Cu alloy under hot deformation","authors":"Luyang Tao,&nbsp;Zhiwu Zhang,&nbsp;Wenhao Jia,&nbsp;Chuanhua Sun,&nbsp;Dayong Li,&nbsp;Zhihong Jia,&nbsp;Guowei Zhou","doi":"10.1007/s10853-026-13710-y","DOIUrl":"10.1007/s10853-026-13710-y","url":null,"abstract":"<div><p>Hot forming is the main forming process for the high-strength aluminium alloys, where dynamic recovery (DRV) and dynamic recrystallization (DRX) are the two mechanisms determining the hardening and microstructure evolution. In the current work, the hot deformation behaviour of spray-formed Al–Zn–Mg–Cu alloy is systematically investigated by hot uniaxial compression (UC) tests at temperatures of 350–450 °C and strain rates of 0.01–1 s<sup>−1</sup>. In addition, strain rate jump compression (SRJC) tests are conducted to assess the effects of loading rate history. The results show that the subgrain structure with continuous dynamic recrystallization (CDRX) affects the flow stress and texture evolution depending on the temperature and strain rate. Subgrain rotation driven by DRV and deformation is the main CDRX mechanism. Higher temperature and lower strain rate can promote the CDRX development and cause the texture intensity reduction. Three types of low-angle grain boundaries (LAGBs) are observed in the current work, including equiaxed subgrain structure, LAGBs with preferred orientations either in compression direction or perpendicular to the compression direction, which also show certain correlation with the grain orientation. The SRJC tests show the strain rate history effect on both flow stress and microstructure evolution in Al–Zn–Mg–Cu alloy hot deformation with asymmetric responses for the first time. The dislocation accumulation and time period for dislocation rearrangement through DRV may contribute to the variations from that in UC under constant strain rate. The current work provides insights on the hot deformation mechanisms of high-strength aluminium alloys.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 43","pages":"33974 - 33994"},"PeriodicalIF":4.4,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149099001","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
Effect of LPBF build efficiency on oxide inclusions and toughness of maraging stainless steel LPBF生成效率对马氏体时效不锈钢氧化物夹杂物和韧性的影响
IF 4.4 3区 材料科学
Journal of Materials Science Pub Date : 2026-09-17 DOI: 10.1007/s10853-026-13698-5
Chao Wang, Lilin Wang, Xin Lin, Yajing Sun, Geng Liu, Jie Su
{"title":"Effect of LPBF build efficiency on oxide inclusions and toughness of maraging stainless steel","authors":"Chao Wang,&nbsp;Lilin Wang,&nbsp;Xin Lin,&nbsp;Yajing Sun,&nbsp;Geng Liu,&nbsp;Jie Su","doi":"10.1007/s10853-026-13698-5","DOIUrl":"10.1007/s10853-026-13698-5","url":null,"abstract":"<div><p>In LPBF maraging steel, processing efficiency is strongly correlated with microstructure and oxide inclusions, which in turn affect mechanical properties. This study doubled the processing efficiency to examine how it alters oxide characteristics and properties. High‑efficiency samples had coarser and more abundant micron‑scale oxides (2.24 μm, 41.7 /mm<sup>2</sup>) than low‑efficiency ones (2.17 μm, 27 /mm<sup>2</sup>), but fewer and larger nano‑scale oxides (6.17 × 10<sup>19</sup> /m<sup>3</sup>, 31 nm vs. 1.35 × 10<sup>20</sup>/m<sup>3</sup>, 27 nm). Heat treatment did not change oxides, eliminated cellular substructures, and produced similar retained austenite. Despite comparable tensile strengths, low‑efficiency samples exhibited much higher toughness (195 vs. 160 J at 25 °C; 106 vs. 88 J at −196 °C), primarily due to oxide differences. Modelling suggests slower cooling in high‑efficiency processing suppresses nucleation but enhances growth, while stronger convection drives oxides to the surface, leaving more micron‑sized oxides internally after track overlaps. Hence, build efficiency must be carefully balanced to optimize oxide behavior and toughness.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 43","pages":"33956 - 33973"},"PeriodicalIF":4.4,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149099080","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
Predictive modeling of TiN coating thickness under varying substrate bias and N2/Ar flow ratio 不同衬底偏压和N2/Ar流比下TiN涂层厚度的预测建模
IF 4.4 3区 材料科学
Journal of Materials Science Pub Date : 2026-09-17 DOI: 10.1007/s10853-026-13678-9
Qiong Zhou, Wei Wei, Er-geng Zhang, Qiang Chen, Dan-dan Liang, Biao Huang, Huaishu Hou
{"title":"Predictive modeling of TiN coating thickness under varying substrate bias and N2/Ar flow ratio","authors":"Qiong Zhou,&nbsp;Wei Wei,&nbsp;Er-geng Zhang,&nbsp;Qiang Chen,&nbsp;Dan-dan Liang,&nbsp;Biao Huang,&nbsp;Huaishu Hou","doi":"10.1007/s10853-026-13678-9","DOIUrl":"10.1007/s10853-026-13678-9","url":null,"abstract":"<div><p>Predicting TiN coating thickness during reactive magnetron sputtering is complicated by nonlinear interactions among process parameters and by the limited size of available experimental datasets. Substrate bias governs ion bombardment energy, while the N<sub>2</sub>/Ar flow ratio controls nitrogen incorporation and target surface state, frequently resulting in non-monotonic thickness responses. A hybrid framework that combines model-agnostic meta-learning with Gaussian process regression termed MAML-GPR is employed for thickness prediction under data-constrained conditions. Historical deposition records supply task-level information that enables rapid adaptation to new process settings when only a small number of calibration samples are available. The Gaussian process component supplies both local refinement and estimates of predictive uncertainty. The framework was first compared with conventional Gaussian process regression (GPR), standalone Model-Agnostic Meta-Learning (MAML), XGBoost, and neural network models using the same fivefold cross-validation protocol on the source domain dataset. MAML-GPR achieved lower mean absolute error and root-mean-square error than the reference models, while its coefficient of determination remained close to that of standard GPR. Adaptation performance was further examined under multiple few-shot settings to assess sample efficiency in the low-data regime. Six fixed-power and fixed-pressure deposition experiments were reserved for external validation, and the condition-averaged thickness values were consistent with the predicted ranges for the tested combinations of substrate bias and N<sub>2</sub>/Ar flow-rate conditions.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 43","pages":"33914 - 33935"},"PeriodicalIF":4.4,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149099091","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
Review: defect–process–application mapping for high-purity silica via hydrothermal, sol–gel, and CVD routes 综述:通过水热、溶胶-凝胶和CVD途径对高纯度二氧化硅进行缺陷-工艺-应用测绘
IF 4.4 3区 材料科学
Journal of Materials Science Pub Date : 2026-09-17 DOI: 10.1007/s10853-026-13703-x
Fenghui Guo, Jiahang Fan, Yifei Liu, Zijiao Guo, Qianchao Ma, Xiwen Yu, Guocheng Lv, Yuena Jiang, Minghao Fang, Huachao Zai, Xin Min, Ruiyu Mi, Xiaowen Wu, Yangai Liu, Zhaohui Huang
{"title":"Review: defect–process–application mapping for high-purity silica via hydrothermal, sol–gel, and CVD routes","authors":"Fenghui Guo,&nbsp;Jiahang Fan,&nbsp;Yifei Liu,&nbsp;Zijiao Guo,&nbsp;Qianchao Ma,&nbsp;Xiwen Yu,&nbsp;Guocheng Lv,&nbsp;Yuena Jiang,&nbsp;Minghao Fang,&nbsp;Huachao Zai,&nbsp;Xin Min,&nbsp;Ruiyu Mi,&nbsp;Xiaowen Wu,&nbsp;Yangai Liu,&nbsp;Zhaohui Huang","doi":"10.1007/s10853-026-13703-x","DOIUrl":"10.1007/s10853-026-13703-x","url":null,"abstract":"<div><p>High-purity silica is central to semiconductor fabrication, fiber-optic communication, photovoltaic manufacturing, and high-power laser optics, but ppb-level bulk purity is too coarse to predict service reliability. Performance is often limited instead by local defects, surface and interface contamination, hydroxyl and halogen residues, refractive-index heterogeneity, bubbles, and subsurface damage. This review compares hydrothermal growth, sol–gel processing, and chemical vapor deposition (CVD) as three major synthetic routes that generate different defect histories rather than interchangeable silica products. Across these routes, compositional impurities and local defect populations enter, evolve, and are removed at different stages. Hydrothermal growth is mainly limited by mineralizer-derived contamination and interfacial impurity trapping; sol–gel processing by precursor purity, drying-induced cracking, and incomplete densification; and CVD by soot-density control, hydroxyl-halogen co-management, and fictive-temperature relaxation. The limiting defect changes with product form and service condition in semiconductor quartzware, fiber preforms, photovoltaic crucibles, and laser optics. Each defect is therefore traced to the stage where it forms, the margin left for removal or relaxation, and the method used to verify the residual risk. Route selection is then judged by the defect that can reject the product, rather than by a single purity ranking.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 42","pages":"32463 - 32505"},"PeriodicalIF":4.4,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023155","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
Entropy-assisted stabilization of cubic bixbyite phases in multicomponent rare-earth oxides 多组分稀土氧化物中立方碳化物相的熵辅助稳定
IF 4.4 3区 材料科学
Journal of Materials Science Pub Date : 2026-09-17 DOI: 10.1007/s10853-026-13752-2
Antonio de Nigris, Luca Spiridigliozzi, Ginfranco Dell’Agli, Luigi Ambrosone
{"title":"Entropy-assisted stabilization of cubic bixbyite phases in multicomponent rare-earth oxides","authors":"Antonio de Nigris,&nbsp;Luca Spiridigliozzi,&nbsp;Ginfranco Dell’Agli,&nbsp;Luigi Ambrosone","doi":"10.1007/s10853-026-13752-2","DOIUrl":"10.1007/s10853-026-13752-2","url":null,"abstract":"<div><p>Rare-earth oxides provide a model platform for examining how configurational entropy reshapes the interplay between crystal structure, lattice dynamics, and redox chemistry. Here, we compare single-component Ln<span>(_2)</span>O<span>(_3)</span> sesquioxides (Ln = Gd, Dy, Y, Yb, Lu) with two equimolar high-entropy oxides (HEO-Lu and HEO-Tb) designed to differ only in the identity of a single cation. While the reference sesquioxides adopt the cubic bixbyite structure and exhibit smooth thermal and optical responses, terbium oxide behaves fundamentally differently: The electronic accessibility of the Tb<span>(^{3+})</span> <span>(leftrightarrow)</span> Tb<span>(^{4+})</span> redox couple stabilizes oxygen-rich, mixed-valence phases with triclinic symmetry and localized electronic states. Under nitrogen, however, terbium remains fully trivalent, and both high-entropy oxides form single-phase cubic solid solutions with no evidence of symmetry lowering, oxygen release, or redox transitions. Laboratory XRD and synchrotron total-scattering measurements confirm that the cubic framework is preserved at both the average and local scale, demonstrating that configurational entropy contributes to hinder the structural instabilities intrinsic to terbium oxide. Notably, HEO-Tb accommodates terbium in a chemically flexible environment capable of hosting excess oxygen without triggering local distortions, revealing an oxygen-buffering behavior that is inaccessible in the binary oxide. Calorimetric measurements show positive deviations from ideal mixing in the molar heat capacity, consistent with phonon broadening and enhanced low-frequency vibrational activity induced by chemical disorder. Optical absorption spectra further support this entropy-assisted homogenization: Both HEO-Lu and HEO-Tb exhibit widened band gaps relative to their single-component analogs, reflecting the suppression of defect-related absorption tails and the elimination of localized states associated with mixed valence in terbium oxide. Overall, our results demonstrate that multicationic cubic structures can be synthesized even when incorporating chemically complex or intrinsically unstable constituents, yielding rare-earth oxides with homogenized vibrational, electronic, and redox landscapes. These findings highlight high-entropy design as a robust strategy for engineering oxide materials with enhanced structural stability, tunable phonon spectra, and chemically flexible oxygen-handling capabilities.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 42","pages":"32656 - 32672"},"PeriodicalIF":4.4,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10853-026-13752-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023134","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Hydrogen adsorption and sensing response of MnBi2Te4 monolayers: insights from electronic structure, magnetism, and local symmetry MnBi2Te4单层膜的氢吸附和传感响应:来自电子结构、磁性和局部对称性的见解
IF 4.4 3区 材料科学
Journal of Materials Science Pub Date : 2026-09-16 DOI: 10.1007/s10853-026-13708-6
R. Flores-Cruz, E. Vallejo-Castañeda, J. F. Acosta-Palacios, M. Arteaga-Varela, V. Rodríguez-Lugo
{"title":"Hydrogen adsorption and sensing response of MnBi2Te4 monolayers: insights from electronic structure, magnetism, and local symmetry","authors":"R. Flores-Cruz,&nbsp;E. Vallejo-Castañeda,&nbsp;J. F. Acosta-Palacios,&nbsp;M. Arteaga-Varela,&nbsp;V. Rodríguez-Lugo","doi":"10.1007/s10853-026-13708-6","DOIUrl":"10.1007/s10853-026-13708-6","url":null,"abstract":"<div><p>In this work, density functional theory (DFT) calculations were performed to investigate the adsorption behavior of H<sub>2</sub> molecules on a MnBi<sub>2</sub>Te<sub>4</sub> monolayer and assess its potential for hydrogen-sensing applications. Three adsorption configurations, namely TOP (Case I), HOLLOW (Case II), and BRIDGE (Case III), were analyzed in terms of structural stability, adsorption energetics, electronic properties, magnetic response, sensitivity, recovery time, charge transfer, and dynamical stability. Structural relaxations revealed that H₂ remains molecularly adsorbed without dissociation, indicating a physisorption-dominated interaction. The HOLLOW configuration was identified as the preferred adsorption site, while the initially placed BRIDGE configuration spontaneously relaxed toward a HOLLOW-like geometry. The most favorable adsorption energies were obtained for the HOLLOW and BRIDGE-derived structures, reaching − 0.164 eV and − 0.167 eV, respectively. Electronic band-structure calculations showed a slight increase in the band gap from 0.21 eV for pristine MnBi<sub>2</sub>Te<sub>4</sub> to approximately 0.233 eV after adsorption, while the total magnetic moment remained nearly unchanged, decreasing from 45 μB to 44.896–44.897 μB. Ab initio molecular dynamics simulations confirmed the structural stability and reversible adsorption behavior of the H<sub>2</sub> molecule throughout the simulation. Additionally, a local radial-variance descriptor was introduced to rationalize adsorption-site preference. The proposed approach relates adsorption stability to the degree of local geometric symmetry surrounding the adsorbed molecule and successfully explains the tendency of H<sub>2</sub> to migrate toward energetically favorable adsorption regions. These findings, together with the proposed radial-variance descriptor, provide new insights into adsorption-site selection and highlight the potential of MnBi<sub>2</sub>Te<sub>4</sub> as a reversible hydrogen-sensing material.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 42","pages":"32911 - 32935"},"PeriodicalIF":4.4,"publicationDate":"2026-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023136","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
Suppression of the shadow effect during casting single-crystal superalloys through a central cooling and heating process 通过中央冷却和加热工艺抑制单晶高温合金铸造过程中的阴影效应
IF 4.4 3区 材料科学
Journal of Materials Science Pub Date : 2026-09-15 DOI: 10.1007/s10853-026-13496-z
Donghan Fan, Naicheng Sheng, Zhaokuang Chu, Jide Liu, Shijie Sun, Shigang Fan, Guichen Hou, Jinguo Li, Shizhe Zhu, Yizhou Zhou
{"title":"Suppression of the shadow effect during casting single-crystal superalloys through a central cooling and heating process","authors":"Donghan Fan,&nbsp;Naicheng Sheng,&nbsp;Zhaokuang Chu,&nbsp;Jide Liu,&nbsp;Shijie Sun,&nbsp;Shigang Fan,&nbsp;Guichen Hou,&nbsp;Jinguo Li,&nbsp;Shizhe Zhu,&nbsp;Yizhou Zhou","doi":"10.1007/s10853-026-13496-z","DOIUrl":"10.1007/s10853-026-13496-z","url":null,"abstract":"<div><p>The “shadow effect” is inevitable when directional solidification technology is employed to fabricate a cluster of large‑caliber castings. It is one of the primary causes of casting defects, resulting in high rejection rates in the Ni-base single-crystal superalloys castings. This study investigates a novel central cooling and heating (CCH) process, which can effectively suppress the shadow effect and improve the yield rate of the castings. The experimental results show that the size of the S‑pores in CCH‑processed castings is reduced, and the freckles are eliminated. During the deformation process, a hexagonal dislocation network forms at the deformed <i>γ</i>/<i>γ</i>′ interface, thereby enhancing the rupture life. In addition, simulation results indicate that the mushy zone width of CCH‑processed castings is shortened by 47.9%, and the temperature field distribution becomes more uniform. Through an in‑depth deduction of the view factor, the radiation heat transfer efficiency is demonstrated, clarifying the level of control over the shadow effect achieved by the CCH process.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 43","pages":"33878 - 33895"},"PeriodicalIF":4.4,"publicationDate":"2026-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098957","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
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信
小红书