{"title":"Phonon hydrodynamics in porous graphene from direct solution of the Boltzmann equation","authors":"Xiao-Ping Luo , Yangyu Guo , Hong-Liang Yi","doi":"10.1016/j.mtphys.2025.101855","DOIUrl":"10.1016/j.mtphys.2025.101855","url":null,"abstract":"<div><div>We present a theoretical investigation of hydrodynamic phonon transport in porous monolayer graphene by solving the phonon Boltzmann transport equation with first-principles input, via a discrete unified gas kinetic scheme on unstructured meshes. This multiscale approach efficiently captures both momentum-conserving and -destroying phonon scattering mechanisms in complex geometries. Our simulations reveal distinct hydrodynamic features, including a parabolic heat flux profile along the neck cross-section and the super-linear dependence of effective thermal conductivity on pore diameter. Systematic examination shows hydrodynamic regime is highly sensitive to geometric confinement, with the critical pore diameter increasing by one order of magnitude as the porosity rises from 5 % to 50 %. Moreover, we demonstrate a negative nonlocal temperature response near pore boundaries at an optimal porosity (∼35 %), arising from the interplay between geometric confinement and collective phonon transport. These results establish a promising paradigm for engineering phonon hydrodynamics in porous materials through rational microstructure design.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"58 ","pages":"Article 101855"},"PeriodicalIF":9.7,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145043063","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}
{"title":"Thermodynamic stabilization and electronic effects of oxygen vacancies at BiFeO3 neutral ferroelectric domain walls","authors":"Guo-Dong Zhao , Ismaila Dabo , Long-Qing Chen","doi":"10.1016/j.mtphys.2025.101859","DOIUrl":"10.1016/j.mtphys.2025.101859","url":null,"abstract":"<div><div>Enhanced conductivity at ferroelectric domain walls in BiFeO<sub>3</sub> has been widely observed, yet the microscopic origins of this effect, including electronic contributions from domain-wall defects, are incompletely understood at the atomistic level. Here, we carry out first-principles simulations to quantify the thermodynamic stability and electronic impact of oxygen vacancies at charge-neutral 71°, 109°, and 180° domain walls of BiFeO<sub>3</sub>. We find that vacancies are energetically favored at domain walls by up to 0.3 eV relative to bulk, leading to orders-of-magnitude increase in vacancy equilibrium concentration. The corresponding formation energy landscapes are not smooth and explained by local bond weakening. The vacancies induce localized electronic intragap states corresponding to small polarons, which promote thermally activated n-type conduction in the low-current regime, and their tendency to aggregate facilitates Schottky emission in the high-current regime. Our results provide a quantitative foundation for interpreting domain-wall conduction, offer guidance for defect engineering in ferroelectrics, and provide important information for phase-field simulations of defect-domain wall interactions in ferroelectrics.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"58 ","pages":"Article 101859"},"PeriodicalIF":9.7,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145043300","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}
Tanyang Xiao , Jing Jiang , Qiancao Liu , Qiyao Zeng , Aike Liu , Lunhong Ai
{"title":"Self-powered energy-efficient ammonia electrosynthesis via zinc-nitrite battery with bifunctional Pd-Co(OH)2 electrocatalyst","authors":"Tanyang Xiao , Jing Jiang , Qiancao Liu , Qiyao Zeng , Aike Liu , Lunhong Ai","doi":"10.1016/j.mtphys.2025.101858","DOIUrl":"10.1016/j.mtphys.2025.101858","url":null,"abstract":"<div><div>The electrochemical nitrite reduction reaction (NO<sub>2</sub>RR) has emerged as a promising strategy for sustainable ammonia (NH<sub>3</sub>) synthesis. However, conventional NO<sub>2</sub>RR systems suffer from high energy consumption and low efficiency due to the substantial kinetic overpotential. To address this challenge, we develop an innovative approach by coupling Pd with Co(OH)<sub>2</sub> to effectively regulate the active hydrogen (∗H) dynamics for NO<sub>2</sub><sup>−</sup>-to-NH<sub>3</sub> conversion at low potentials. Benefiting from the thermodynamically favorable hydrogen spillover in the Pd-Co(OH)<sub>2</sub>/CF, an impressively high Faradaic efficiency (∼96.36 %) and NH<sub>3</sub> production rate (∼44.69 mg h<sup>−1</sup> cm<sup>−2</sup>) are realized at −0.2 V vs RHE. Inspired by the outstanding activity of Pd-Co(OH)<sub>2</sub>/CF for anodic formaldehyde oxidation reaction (FOR), the designed FOR-NO<sub>2</sub>RR electrolysis system demonstrates remarkable energy efficiency (10.75 kWh kg<sup>−1</sup> NH<sub>3</sub>@100 mA cm<sup>−2</sup>), significantly outperforming conventional OER-NO<sub>2</sub>RR system (23.1 kWh kg<sup>−1</sup> NH<sub>3</sub>). Furthermore, a Zn-NO<sub>2</sub><sup>-</sup> battery powered FOR-NO<sub>2</sub>RR electrolysis system is proposed to enable NH<sub>4</sub>Cl fertilizer production and formaldehyde degradation. This work establishes a new paradigm for sustainable electrochemical systems that simultaneously address environmental remediation and value-added chemical production at unprecedented energy efficiency.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"58 ","pages":"Article 101858"},"PeriodicalIF":9.7,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145043052","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}
Nikolay L. Kazanskiy, Nikita V. Golovastikov, Svetlana N. Khonina
{"title":"The Optic Brain: foundations, frontiers, and the future of photonic artificial intelligence","authors":"Nikolay L. Kazanskiy, Nikita V. Golovastikov, Svetlana N. Khonina","doi":"10.1016/j.mtphys.2025.101856","DOIUrl":"10.1016/j.mtphys.2025.101856","url":null,"abstract":"<div><div>Optical Neural Networks (ONNs) are emerging as a revolutionary approach in computing, utilizing the unique advantages of light to achieve high-speed and energy-efficient data processing. This paper presents a comprehensive review of ONNs, detailing their architecture, operational principles, and recent technological advancements. ONNs’ parallelism and low latency make them well-suited for real-time image recognition and large-scale ML. The study examines various implementation methods, including diffractive deep neural networks and photonic integrated circuits, and highlights innovations using nanophotonic components that enable compact and trainable optical models. Despite their potential, ONNs face significant challenges, particularly in implementing optical nonlinearity, mitigating noise sensitivity, and achieving seamless integration with electronic control systems. To address these limitations, the paper explores promising solutions such as hybrid electro-optic platforms and engineered meta-materials. A comparative evaluation between optical and traditional electronic neural networks reveals important trade-offs in performance and deployment feasibility. Although ONNs are not yet positioned to fully replace electronic systems, they offer substantial advantages in specific domains where speed and power efficiency are critical. Ultimately, the continued convergence of photonics, materials science, and artificial intelligence research will be key to unlocking the full potential of optical computing.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"58 ","pages":"Article 101856"},"PeriodicalIF":9.7,"publicationDate":"2025-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145003395","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}
Wengang Bu , Pengfei He , Jiamao Hao , Xiangyang Wang , Rong Wang , Zhenfeng Hu , Jinyong Mo , Xiubing Liang
{"title":"Exploring the formation and mechanical significance of short-range ordering in W-Mo-V-based on neuroevolution potential","authors":"Wengang Bu , Pengfei He , Jiamao Hao , Xiangyang Wang , Rong Wang , Zhenfeng Hu , Jinyong Mo , Xiubing Liang","doi":"10.1016/j.mtphys.2025.101854","DOIUrl":"10.1016/j.mtphys.2025.101854","url":null,"abstract":"<div><div>This study investigates the formation and mechanical implications of short-range ordering (SRO) in W-Mo-V-based medium-entropy alloys (MEAs) through a combination of neuroevolution potential (NEP), density functional theory (DFT) calculations, and molecular dynamics (MD) simulations. The atomic-scale mechanisms of SRO and its effects on strength, ductility, and toughness were systematically analyzed. Results reveal that SRO originates from the affinity between Mo-V and W-W atomic pairs, significantly enhancing yield strength by increasing lattice friction and slip energy barriers. However, SRO-induced strain localization concentrates deformation within narrow nano-slip bands, suppressing dislocation interactions across multiple slip systems and reducing work-hardening capability. MD simulations of crack propagation further demonstrate that SRO accelerates crack growth while diminishing amorphous phase formation, thereby compromising material toughness. The study elucidates the dual role of SRO in improving strength while exacerbating the strength-ductility trade-off, providing critical insights for designing next-generation structural materials with balanced mechanical performance.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"58 ","pages":"Article 101854"},"PeriodicalIF":9.7,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144996087","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}
{"title":"Enhanced thermoelectric performance of rhombohedral GeTe by Yb-Bi Co-doping","authors":"Ziming Deng, Hao Zhu, Yuhan Qu, Xiangjie Zhang, Hui Pan, Zhan Sun, Lixia Zhang, Huiyuan Geng","doi":"10.1016/j.mtphys.2025.101853","DOIUrl":"10.1016/j.mtphys.2025.101853","url":null,"abstract":"<div><div>GeTe-based materials are promising for medium-temperature energy conversion, but its practical use is limited by the phase transition, which deteriorates both thermoelectric performance and mechanical stability. This work introduces a novel doping strategy to stabilize the GeTe lattice structure and enhance thermoelectric efficiency. Yb doping enhances the band degeneracy at the valence band maximum, which in turn increases the effective mass of holes, ultimately leading to an elevated Seebeck coefficient. The combination of Yb-Bi co-doping and rapid solidification process is concluded to be of two main functions: (i) increasing the homogeneity of Yb in GeTe matrix, and (ii) facilitating the formation of nano-sized Yb-rich secondary phases. The resulting defect structure, characterized by refined grains, nanoprecipitates, domain boundary and dense dislocation networks, intensifies phonon scattering. As a result, a decoupling of thermoelectric parameters was achieved in Yb<sub>0.010</sub>Bi<sub>0.07</sub>Ge<sub>0.9</sub>Te—with increased power factor and decreased thermal conductivity, below 623K. Finally, compared with Bi monodoping sample, a 16 % enhancement of ZT<sub>ave</sub> (323–623K) was obtained in Yb<sub>0.005</sub>Bi<sub>0.07</sub>Ge<sub>0.9</sub>Te and Yb<sub>0.010</sub>Bi<sub>0.07</sub>Ge<sub>0.9</sub>Te. The results demonstrate the benefits of dilute Yb doping in Bi<sub>0.07</sub>Ge<sub>0.9</sub>Te, which is ideal for advanced sustainable energy applications.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"58 ","pages":"Article 101853"},"PeriodicalIF":9.7,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144930751","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}
Hao Wang , Jingyu Bi , Jianshu Wang , Ying Sha , Zeqi Liu , Chaoxuan Wang , Lei Qian
{"title":"Modulation of metal compound structures and optimization of microwave absorption from macro-to atomic scale: A review","authors":"Hao Wang , Jingyu Bi , Jianshu Wang , Ying Sha , Zeqi Liu , Chaoxuan Wang , Lei Qian","doi":"10.1016/j.mtphys.2025.101852","DOIUrl":"10.1016/j.mtphys.2025.101852","url":null,"abstract":"<div><div>Metal compounds, owing to their tunable dielectric properties, excellent structural stability, and diverse coordination environments, exhibit significant potential in the development of high-performance electromagnetic wave absorbers to address electromagnetic pollution in both military and civilian applications. Although previous reviews have reported the research progress of metal compounds in the field of electromagnetic wave absorption, they have two main limitations. Firstly, the previous reviews have rarely summarized the correlation between microwave absorption and structure of metal compounds from the macro-to atomic scale. Secondly, there is a lack of systematic classification and mechanistic interpretation of key regulation strategies. The current review systematically summarizes optimization strategies for the structure of metal compounds and microwave absorption from the macro-to atomic scale. We summary five core approaches: heterogeneous interface, phase engineering, defect engineering, interlayer engineering, and metal single atoms. Through a detailed analysis of the electromagnetic loss mechanisms of these regulation methods, the influence of different structural parameters on complex permittivity, impedance matching, and other critical properties is elucidated. Finally, the current challenges and future development directions of metal compounds in the field of electromagnetic wave absorption are discussed, and valuable insights for future research endeavors are also provided.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"58 ","pages":"Article 101852"},"PeriodicalIF":9.7,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144928457","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}
A. Ed-Dahmouny , N. Zeiri , R. Arraoui , P. Başer , N. Es-Sbai , A. Sali , Mohammad N. Murshed , C.A. Duque
{"title":"Machine learning prediction of electric field-dependent absorption coefficient in CdTe/CdS quantum dots","authors":"A. Ed-Dahmouny , N. Zeiri , R. Arraoui , P. Başer , N. Es-Sbai , A. Sali , Mohammad N. Murshed , C.A. Duque","doi":"10.1016/j.mtphys.2025.101851","DOIUrl":"10.1016/j.mtphys.2025.101851","url":null,"abstract":"<div><div>We investigated the electric field-induced optical absorption coefficient in CdTe/CdS core-shell quantum dots embedded within titanium dioxide (TiO<sub>2</sub>) and silicon dioxide (SiO<sub>2</sub>) matrices. To model these changes, we employed a comparative approach, utilizing Artificial Neural Networks (ANN), Decision Trees (DT), Random Forest Regressors (RFR), and Light Gradient Boosting Machine (LightGBM) and comparing their predictions with numerical finite element method simulations. Our findings revealed that TiO<sub>2</sub> embedding resulted in a redshift and amplitude increase of the absorption resonance, whereas SiO<sub>2</sub> embedding or isolation caused a blueshift and amplitude decrease. Notably, the Random Forest Regressor exhibited the most accurate predictions, underscoring the effectiveness of machine learning in simulating and predicting the optical properties of quantum dot systems.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"58 ","pages":"Article 101851"},"PeriodicalIF":9.7,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144928516","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}
Baiqi Gao , Xin Jia , Xinzhi Wang , Hongjun Kang , Songtao Lu , Henghao Liu , Bao Guo , Zhiqiang Wang , Yanpeng Chen , Yang Li , Wei Qin , Xiaohong Wu
{"title":"Synthesis of high solar reflectance hierarchical porous thermal control coating via alkali-induced assembly for spacecraft","authors":"Baiqi Gao , Xin Jia , Xinzhi Wang , Hongjun Kang , Songtao Lu , Henghao Liu , Bao Guo , Zhiqiang Wang , Yanpeng Chen , Yang Li , Wei Qin , Xiaohong Wu","doi":"10.1016/j.mtphys.2025.101850","DOIUrl":"10.1016/j.mtphys.2025.101850","url":null,"abstract":"<div><div>Effective thermal management is essential to maintain spacecraft within normal operating temperature range. Inorganic white paint, as thermal control coating, owing to excellent spatial environmental stability and simple processing, hold significant prospects on spacecraft. However, the existing one suffers from unsatisfactory solar spectral reflectivity, which severely limits its use. To address this, we develop a hierarchical porous inorganic white paint by leveraging pigment particles transport during the spraying process. This design ensures pore sizes of the paint are predominantly distributed in the visible and near-infrared regions, which correspond to higher energy distribution in the solar spectrum, enhancing solar reflectivity. Ultimately, the white paint offers a higher solar reflectivity of 89.5 % across the 0.2–2.5 μm, an equilibrium temperature of 227.5 K under AM 0 illumination, and a net radiative power of 86.9 W/m<sup>2</sup> at 300 K, which lowers the temperature by approximately 4 °C compared to commercial inorganic one. Furthermore, the white paint retains superior performance after ultraviolet irradiation of 1000 ESH, which substantiates its long-term stability under extreme space environments. Apparently, the hierarchical porous inorganic white paint in this study exhibits significant potential for thermal management in space, holding the promise for assuming a significant role in future deep space exploration endeavors.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"58 ","pages":"Article 101850"},"PeriodicalIF":9.7,"publicationDate":"2025-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144919655","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}
{"title":"Revisiting Pisarenko’s formula: Effective mass estimation, thermopower–conductivity relation, and maximum power factor prediction","authors":"Andrei Novitskii , Takao Mori","doi":"10.1016/j.mtphys.2025.101845","DOIUrl":"10.1016/j.mtphys.2025.101845","url":null,"abstract":"<div><div>The thermopower <span><math><mi>α</mi></math></span> (also known as the Seebeck coefficient) is one of the most fundamental material characteristics for understanding charge carrier transport in thermoelectric materials. Here, we revisit the Pisarenko formula for the thermopower, which was traditionally considered valid only for non-degenerate semiconductors. We demonstrate that regardless of the dominating scattering mechanism, the Pisarenko formula describes accurately enough the relationship between thermopower <span><math><mi>α</mi></math></span> and charge carrier concentration <span><math><mi>n</mi></math></span> beyond the non-degenerate limit. Moreover, the Pisarenko formula provides a simple thermopower–conductivity relation, <span><math><mrow><mi>α</mi><mo>=</mo><mo>±</mo><mfrac><mrow><msub><mrow><mi>k</mi></mrow><mrow><mi>B</mi></mrow></msub></mrow><mrow><mi>e</mi></mrow></mfrac><mrow><mo>(</mo><mi>b</mi><mo>−</mo><mo>ln</mo><mi>σ</mi><mo>)</mo></mrow></mrow></math></span>, where <span><math><mi>b</mi></math></span> is a constant determined by the scattering mechanism and weighted mobility <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>w</mi></mrow></msub></math></span>, and <span><math><mi>σ</mi></math></span> is the electrical conductivity. This relation is valid for materials with <span><math><mrow><mi>α</mi><mo>></mo><mn>90</mn><mspace></mspace><mstyle><mi>µ</mi><mi>V</mi></mstyle><mspace></mspace><msup><mrow><mstyle><mi>K</mi></mstyle></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span> when acoustic phonon scattering is predominant. This offers an alternative way to analyze electron transport when Hall measurements are difficult or inaccessible. Additionally, we show how the Pisarenko formula can be used to estimate the maximum power factor of a thermoelectric material from the weighted mobility of a single, not necessarily optimized, sample at any given temperature.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"58 ","pages":"Article 101845"},"PeriodicalIF":9.7,"publicationDate":"2025-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144919656","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}