{"title":"Decoding the thermal conductivity of ionic covalent organic frameworks: Optical phonons as key determinants revealed by neuroevolution potential","authors":"Ke Li, Hao Ma","doi":"10.1016/j.mtphys.2025.101724","DOIUrl":"10.1016/j.mtphys.2025.101724","url":null,"abstract":"<div><div>Ionic covalent organic frameworks (ICOFs) are a unique subclass of covalent organic frameworks (COFs) that combine the advantages of metal-organic frameworks (MOFs) and COFs through the integration of ionic and covalent bonds. Using ICOF-10n-Li/Na as examples, we trained a machine learning-based neuroevolution potential (NEP) function and conducted a comprehensive study of the thermal transport properties of ICOFs through large-scale molecular dynamics simulations. We found that the thermal conductivity perpendicular to the pore channels (x-direction) reaches a maximum of 4.04 ± 0.20 W m<sup>−1</sup> K<sup>−1</sup> at room temperature, primarily driven by high-frequency optical phonons (contributing ∼94 %). In contrast, the thermal conductivity along the pore channels (z-direction) is 0.74 ± 0.02 W m<sup>−1</sup> K<sup>−1</sup>, dominated by low-frequency acoustic phonons (contributing ∼67 %). Further analysis reveals that linker types strongly influence phonon lifetimes of optical phonons in the x-direction, while interlayer ions significantly impact group velocities of acoustic phonons in the z-direction. This work highlights the critical role of optical phonons in determining the thermal behavior of ICOFs and provides deep insights into the influence of linkers and interlayer ions on thermal transport properties. The superior thermal conductivity (4.04 ± 0.20 W m<sup>−1</sup> K<sup>−1</sup>) achieved in the x-direction underscores the unique synergistic effects of ionic and covalent bonding in ICOFs, making them highly promising for applications requiring efficient thermal management and molecular separation.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"54 ","pages":"Article 101724"},"PeriodicalIF":10.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143806247","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}
Xiaobin Liu , Qiuxia Huang , Chang Su , Ning Shao , Lei Zhang , Yapeng Tian , Huanfu Zhou
{"title":"Deep learning enhanced prediction of microwave dielectric constant of spinel ceramics eliminating manual feature engineering","authors":"Xiaobin Liu , Qiuxia Huang , Chang Su , Ning Shao , Lei Zhang , Yapeng Tian , Huanfu Zhou","doi":"10.1016/j.mtphys.2025.101723","DOIUrl":"10.1016/j.mtphys.2025.101723","url":null,"abstract":"<div><div>Machine learning (ML) has demonstrated considerable promise and superiority in the prediction of microwave dielectric ceramic (MWDC) properties. Nonetheless, applying traditional ML models often requires processing numerous features, making their implementation complex and unwieldy. In this work, a deep learning (DL) model named CRANCNN-M2V that predicts the dielectric constant of spinel-MWDCs eliminating manual feature engineering has been constructed. The model can identify essential features directly from chemical compositions using the data embedding method. Our model further improved the network based on a Compositionally Restricted Attention-based Neural Network (CrabNet) and showed the enhanced prediction performance in the dielectric constant of spinel-MWDCs, achieving an RMSE of 1.52, an MAE of 0.938, and an R<sup>2</sup> of 0.954, and it also outperformed commonly used traditional ML models (e.g., XGBoost, Random Forest (RF), Decision Tree (DT), etc.). Furthermore, the contribution of different elements in the dielectric constant of spinel MWDCs has been analyzed via our CRANCNN-M2V model. Highly accurate and efficient prediction of our model will effectively promote the design and development of spinel-MWDCs applied for wireless communication.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"54 ","pages":"Article 101723"},"PeriodicalIF":10.0,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143798256","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}
Zhen Yang , Keke Liu , Shuo Chen , Shenlong Zhong , Jinsong Wu , Xianli Su , Ctirad Uher , Qingjie Zhang , Xinfeng Tang
{"title":"Phonon softening and significant thermal conductivity drop induced by tailoring interlayer interactions in Nb-doped rhombohedral MoS2","authors":"Zhen Yang , Keke Liu , Shuo Chen , Shenlong Zhong , Jinsong Wu , Xianli Su , Ctirad Uher , Qingjie Zhang , Xinfeng Tang","doi":"10.1016/j.mtphys.2025.101722","DOIUrl":"10.1016/j.mtphys.2025.101722","url":null,"abstract":"<div><div>The differences in stacking configurations result in rhombohedral transition metal dichalcogenides (3R-TMDs), compared to their hexagonal counterparts, exhibiting stronger interlayer interactions, sliding ferroelectricity, and bulk piezophotovoltaic effects. However, the effects of doping on interlayer interactions and phonon transport in 3R-TMDs have not been fully explored. In this study, we demonstrate Nb doping in 3R-MoS<sub>2</sub> effectively modulates interlayer interactions and causes a significant decrease in thermal conductivity. The increased carrier concentration induced by doping enhances screening, leading to the softening and deceleration of optical phonons. Additionally, doping modulates the interlayer interactions, causing changes in the phonon vibrational modes. This results in an avoided crossing between optical and acoustic phonons, further reducing the group velocity of acoustic phonons. Combined with the reduction in phonon mean free path due to point defect scattering, this ultimately leads to a 56 % decrease in the lattice thermal conductivity of 3R-MoS<sub>2</sub>. This study deepens our understanding of the relationship between phonon dispersion and interlayer interactions in 3R-TMDs, providing valuable insights for the design of thermal management materials.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"54 ","pages":"Article 101722"},"PeriodicalIF":10.0,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143798376","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 thermal conductivity and electrical insulation properties of liquid crystalline epoxy composites by using optimized alumina hybrid fillers","authors":"Yuanhang Zhou, Xiangyu Tian, Xiaolong Cao, Qiong Wang, Jinkai Wang, Yingge Xu, Meng Luo, Zhengdong Wang","doi":"10.1016/j.mtphys.2025.101719","DOIUrl":"10.1016/j.mtphys.2025.101719","url":null,"abstract":"<div><div>In order to satisfy the increasing demand for packaging materials of power devices, a contradiction between thermal conductivity and breakdown strength urgently needs to be addressed. In this work, we reported a novel liquid crystalline epoxy composites with a hybrid filler of nano-diamond and modified alumina (AO∗@ND) by self-assembly polymerization of cationic monomer, electrostatic adsorption and a calcination technique. The thermal conductivity and dielectric breakdown strength of the composite with biphenyl liquid crystalline epoxy and 10 wt% AO∗@ND (500 °C-6 h) were 0.99 W/m·K and 75.2 kV/mm, respectively, which achieve a remarkably synergistic enhancement compared to those (0.2 W/m·K, 69.64 kV/mm) of the commercial bisphenol A epoxy for packaging materials of power devices. The mechanism for the simultaneous increase was indicated by the simulation calculations and experimental results. This research could provide a novel insight for the development of high-performance epoxy composite materials for the encapsulation of new-generation power devices.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"54 ","pages":"Article 101719"},"PeriodicalIF":10.0,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143789676","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}
Junsong Liao , Chiheng Dong , Ningning Liu , Dongliang Gong , Xianping Zhang , Dongliang Wang , Yanwei Ma
{"title":"Engineering short-segmented columnar defects in seconds for 20 MA/cm2 supercurrent density in iron-based superconductors","authors":"Junsong Liao , Chiheng Dong , Ningning Liu , Dongliang Gong , Xianping Zhang , Dongliang Wang , Yanwei Ma","doi":"10.1016/j.mtphys.2025.101718","DOIUrl":"10.1016/j.mtphys.2025.101718","url":null,"abstract":"<div><div>Realizing ultra-high supercurrent density in iron-based superconductors (IBS) is a crucial step toward practical applications at high magnetic fields. However, engineering the most effective pinning structure to maximize the critical current density (<em>J</em><sub>c</sub>) remains an open challenge. In this work, Ba<sub>1-x</sub>K<sub>x</sub>Fe<sub>2</sub>As<sub>2</sub> single crystals were irradiated by Xe ions within seconds, achieving a high <em>J</em><sub>c</sub> of 20 MA/cm<sup>2</sup> at 2 K. Remarkably, the <em>J</em><sub>c</sub> remains 8.7 MA/cm<sup>2</sup> at 5 K and 4 T, which surpasses previously reported values of IBS at high-fields. This enhancement is attributed to the replacement of intrinsic weak collective pinning by strong pinning of segmented discontinuous columnar defects. The advantageous pinning landscape minimizes superconductivity degradation and efficiently suppresses the motion of vortex kinks across a wide temperature range. The <em>J</em><sub>c</sub> (25 K, 5 T) is enhanced to 1.2 MA/cm<sup>2</sup>, which is nearly 180 times that of the unirradiated sample. These findings pave the way for further <em>J</em><sub>c</sub> enhancement by optimizing the defect geometry and density, providing valuable insights for the development of high-performance superconducting materials.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"54 ","pages":"Article 101718"},"PeriodicalIF":10.0,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143775858","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}
Sichao Dai , Wei-Bin Wu , Wei Tang , Duo Zhao , Xiaokeng Wu , Zelong Li , Chenxu Kang , Xiaoliang Weng , Muhammad Younis , Anwar Ali , Zhimin Mao , Su-Yun Zhang , Hui Fang , Lu Qi , Jun-Yi Ge , Yu-Jia Zeng
{"title":"Unexpected room-temperature anomalous Hall effect and spin Hall magnetoresistance in Cr0.08Co0.92Cl2/Pt heterostructures","authors":"Sichao Dai , Wei-Bin Wu , Wei Tang , Duo Zhao , Xiaokeng Wu , Zelong Li , Chenxu Kang , Xiaoliang Weng , Muhammad Younis , Anwar Ali , Zhimin Mao , Su-Yun Zhang , Hui Fang , Lu Qi , Jun-Yi Ge , Yu-Jia Zeng","doi":"10.1016/j.mtphys.2025.101716","DOIUrl":"10.1016/j.mtphys.2025.101716","url":null,"abstract":"<div><div>Recent discovery of peelable van der Waals (vdW) magnets has opened new avenues for the advancement of atomic-level spintronic devices; however, their magnetic transition temperatures are typically well below room temperature. In spite of considerable explorations, including defect engineering, strain engineering, elemental doping, and the magnetic proximity effect (MPE), controllable fabrication of room-temperature vdW spintronic devices remains a great challenge. Herein, we report the growth of layered vdW Cr<sub>0.08</sub>Co<sub>0.92</sub>Cl<sub>2</sub> crystals, which exhibit antiferromagnetic ordering at approximately 23.4 K. Particularly, unexpected anomalous Hall effect (AHE) and spin Hall magnetoresistance (SMR) are observed in the 2D Cr<sub>0.08</sub>Co<sub>0.92</sub>Cl<sub>2</sub>/Pt heterostructure at a much higher temperature of 300 K. These distinctive room-temperature magnetic signals are attributed to the MPE at the Cr<sub>0.08</sub>Co<sub>0.92</sub>Cl<sub>2</sub>/Pt interface, which also result in a large spin Hall angle of 0.139. This study not only expands the transition metal dihalide family as 2D magnets, but also demonstrates room-temperature spintronic devices utilizing vdW magnets with otherwise low transition temperatures, paving a pathway for spintronic applications of 2D magnets.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"54 ","pages":"Article 101716"},"PeriodicalIF":10.0,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143766730","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":"Oxygen vacancy-driven interfacial alloying and mixing for enhanced heat transfer in gallium oxide","authors":"Bowen Wang, Baowen Wang, Hejin Yan, Yongqing Cai","doi":"10.1016/j.mtphys.2025.101714","DOIUrl":"10.1016/j.mtphys.2025.101714","url":null,"abstract":"<div><div>β-Gallium oxide (β-Ga<sub>2</sub>O<sub>3</sub>) is a superior material for power electronic applications due to ultra-wide bandgap and high critical field strength. The bottlenecking issue for its application lies in promoting heat dissipation and robust interfacial contact. Opposite to the common notion that a clean interface leads to high thermal conductivity, here we demonstrate an opposite strategy with alloying the interface for a significantly promoted heat conduction. Through sophisticated machine learning-powered molecular dynamics simulations coupled with comprehensive density functional theory analyses, we demonstrate that oxygen vacancies (V<sub>O</sub>) serve as key facilitators of phonon coupling between β-Ga<sub>2</sub>O<sub>3</sub> and Au layers. The phonon density of states and spectral heat current analyses unveil a remarkable mechanism: V<sub>O</sub> catalyzes interfacial mixing due to inverted interfacial built-in electric field, generating an alloy-like transition region that effectively bridges the phonon mismatch and enables more efficient phonon transmission. Intermediate scattering function analysis reveals that while V<sub>O</sub> maintains long-range structural integrity (at <strong><em>q</em></strong> = 0.51 Å<sup>−1</sup>), it significantly modifies local atomic dynamics at shorter length scales. Our findings open new avenues for developing advanced heat dissipation strategies, offering crucial insights into the development of next-generation high-performance electronic systems.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"54 ","pages":"Article 101714"},"PeriodicalIF":10.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143758018","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":"Experimental studies of copper porous microfin composite structures for immersion phase-change liquid cooling","authors":"Rui Wang , Yuan Tian , Botao Shen , Xuefeng Gao","doi":"10.1016/j.mtphys.2025.101717","DOIUrl":"10.1016/j.mtphys.2025.101717","url":null,"abstract":"<div><div>Currently, the rapid development of digital economy and artificial intelligence urgently needs a dramatic increase in computing power, posing a huge challenge to develop advanced microporous copper materials for chip cooling. However, the maximal heat flux (<em>q</em><sub>max</sub>) of copper micro/nanostructures reported by all peers for immersion phase-change liquid cooling (IPCLC) is only 59 W cm<sup>−2</sup> with the surface temperature (<em>T</em><sub>S</sub>) of simulated chip heat source reaching the upper limit of 85 °C. Here, we report a novel copper porous microfin (CPMF) composite structure with IPCLC performance outperforming those of all peers’ reported micro/nanostructures. Through the rational design of geometrical parameters, its <em>q</em><sub>max</sub> can reach 76 W cm<sup>−2</sup> with <em>T</em><sub>S</sub> being 69 °C, much lower than the allowable upper limit of chip case temperature. Such remarkable IPCLC performance originates from the skillful trade-off among rich nucleation sites, low interface thermal resistance, strong capillary liquid supply and innate vapor-liquid separation of the optimal CPMF composite structure heat sink featured with small microspheres, dense and short porous microfins, and properly-thick porous underlayer. This work not only helps deepen understanding into how hierarchical microporous structures rationally design to enable efficient IPCLC but also provides an advanced IPCLC solution with practical prospect.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"53 ","pages":"Article 101717"},"PeriodicalIF":10.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143758014","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}
Mohammad Tauquir A.S. Shaikh, Chowdam Venkata Prasad, Kyong Jae Kim, You Seung Rim
{"title":"The Critical Role of Materials and Device Geometry on Performance of RRAM and Memristor: Review","authors":"Mohammad Tauquir A.S. Shaikh, Chowdam Venkata Prasad, Kyong Jae Kim, You Seung Rim","doi":"10.1016/j.mtphys.2025.101715","DOIUrl":"https://doi.org/10.1016/j.mtphys.2025.101715","url":null,"abstract":"In the rapidly evolving field of memory technology, material strategies have been continuously optimized to achieve high-performance memory devices, many of which have successfully transitioned to industrial applications. A critical focus has been placed on selecting and refining materials that are environmentally sustainable and amenable to facile processing methods. While resistive random-access memory (RRAM) materials, mechanisms, and applications have been comprehensively reviewed, studies focusing on strategic approaches to material optimization remain limited. This review delves into the burgeoning domain of polymer/organic memory and memristors, with particular attention to electrode and switching layer (SL) material modifications. Key strategies include blending polymers, incorporating nanoparticles, quantum dots, or nanosheets into the SL, and fabricating bilayer or multilayer SLs within the metal-insulator-metal (MIM) structure. These materials and their configurations play pivotal roles in enabling various memory types (WORM, NVM, VM) and achieving low-voltage operation, critical for reducing energy consumption and improving device longevity. By interlinking phenomena and presenting unique features from literature, this review offers readers insights into innovative approaches to materials selection, device geometry, and modulation of biasing stimuli. It serves as a comprehensive guide towards understanding of materials strategies in organic RRAM devices for next-generation memory and memristor technologies.","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"113 1","pages":""},"PeriodicalIF":11.5,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143758017","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}
Navnath S. Padalkar , Jayshri A. Shingade , Jong Pil Park
{"title":"Tunable hetero-assembly of 2D NiFeCr-LDH and MnO2 nanosheets for high-energy quasi-solid-state ammonium-ion asymmetric supercapacitors","authors":"Navnath S. Padalkar , Jayshri A. Shingade , Jong Pil Park","doi":"10.1016/j.mtphys.2025.101711","DOIUrl":"10.1016/j.mtphys.2025.101711","url":null,"abstract":"<div><div>The development of high-performance quasi-solid-state ammonium-ion asymmetric supercapacitors (QSSAIAS) has recently attracted significant research interest. Nonmetallic ammonium ions, characterized by their high safety, low mass, and small hydrated radius, provide critical advantages for enhancing the performance of ammonium-ion supercapacitors. However, achieving high energy density QSSAIAS remains challenging because of the limited availability of high-capacitance pseudocapacitive cathodes. In this study, we report a high-performance 2D-2D self-assembled layered NiFeCr-LDH-MnO<sub>2</sub> (NFCMn) nanohybrid with pseudocapacitive properties synthesized through an exfoliation-restacking route. The NFCMn nanohybrid achieves a maximum specific capacity of 912 C g<sup>−1</sup>, a result attributed to its abundant active sites, mesoporous structure, large interlayer gallery, and pronounced synergistic effect of its multi-component layered structure. A full-cell QSSAIAS, assembled using NFCMn nanohybrids as the cathode and activated carbon as the anode, delivers an energy density of 78 Wh kg<sup>−1</sup> along with excellent cyclic durability over 15,000 charge–discharge cycles. These findings demonstrate that the self-assembled 2D-2D NFCMn nanohybrid is not only highly effective in enhancing the ammonium-ion supercapacitor performance but also represents a significant step toward developing novel LDH-metal oxide-based hybrid materials with intimate coupling and superior functional properties.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"53 ","pages":"Article 101711"},"PeriodicalIF":10.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143677744","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}