Solid State Ionics最新文献_第7页

Mechanistic insights into oxygen reduction reaction on metal/perovskite catalysts: Interfacial interactions and reaction pathways 金属/钙钛矿催化剂上氧还原反应的机理：界面相互作用和反应途径

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-15 DOI: 10.1016/j.ssi.2025.116808

Wenhao Li , Vadym Drozd , Md Shariful Islam Sozal , Meng Li , Zhe Cheng

{"title":"Mechanistic insights into oxygen reduction reaction on metal/perovskite catalysts: Interfacial interactions and reaction pathways","authors":"Wenhao Li , Vadym Drozd , Md Shariful Islam Sozal , Meng Li , Zhe Cheng","doi":"10.1016/j.ssi.2025.116808","DOIUrl":"10.1016/j.ssi.2025.116808","url":null,"abstract":"<div><div>The oxygen reduction reaction (ORR) is a critical process in energy conversion systems, influencing the efficiency and performance of various devices such as fuel cells, batteries, and electrolyzers. Perovskite-supported metal materials (metal/perovskite) offer several advantages as ORR electrocatalysts, including strong metal-support interactions, oxygen vacancy formation in the perovskite lattice, and synergistic triple-phase boundary (TPB) activity at the interface. Despite their significance, the mechanistic understanding of ORR on metal/perovskite catalysts remains incomplete, particularly at metal/perovskite interfaces. This study investigates ORR on BaZrO3 (BZO) perovskite-supported metal clusters (Pt or Ag) using density functional theory (DFT) to unravel critical insights into charge redistribution at the metal/BZO interface. Energy profiles for elemental steps along two different ORR pathways—oxygen adsorption on the metal cluster surface and direct oxygen adsorption at the TPB—were calculated to explore the effects of different active sites. The results provide a deeper understanding of ORR on metal/perovskite catalysts, emphasizing the role of interfacial interactions and pathway-dependent reaction mechanisms. This work paves the way for guiding the design of high-performance electrocatalysts for ORR in terms of composition, interface design, and local environment modification for a broad range of energy applications.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"421 ","pages":"Article 116808"},"PeriodicalIF":3.0,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143420426","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Highly ordered Li(Ni0.6Ti0.2Co0.2)O2 (NTC622) cathode material made by all-dry synthesis 采用全干法合成高有序Li(Ni0.6Ti0.2Co0.2)O2 （NTC622）正极材料

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-11 DOI: 10.1016/j.ssi.2025.116806

Macgregor F. Macintosh , P. Popli , Andrew George , M.N. Obrovac

引用次数: 0

Structural analysis of the LiCoO2 cathodes/garnet-type Li6.5La3Zr1.5Ta0.5O12 solid electrolyte interface LiCoO2阴极/石榴石型Li6.5La3Zr1.5Ta0.5O12固体电解质界面结构分析

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-10 DOI: 10.1016/j.ssi.2025.116804

K. Niitsu , F. Ichihara , S. Miyoshi , M. Ode , K. Mitsuishi , T. Masuda , K. Takada

{"title":"Structural analysis of the LiCoO2 cathodes/garnet-type Li6.5La3Zr1.5Ta0.5O12 solid electrolyte interface","authors":"K. Niitsu , F. Ichihara , S. Miyoshi , M. Ode , K. Mitsuishi , T. Masuda , K. Takada","doi":"10.1016/j.ssi.2025.116804","DOIUrl":"10.1016/j.ssi.2025.116804","url":null,"abstract":"<div><div>The sinterability of oxide cathode LiCoO2 and garnet-type solid electrolyte Li7-xLa3Zr2-xTaxO12 (x = 0.5) at 980 and 1080 °C has been studied using an integrated suite of scanning transmission electron microscopy and spectroscopic techniques, with a particular focus on the LiCoO2/Li7-xLa3Zr2-xTaxO12 interfaces. Whereas the densification hardly progresses and the interdiffusion is limited to the vicinity of the interface at 980 °C, dramatic densification can be achieved at 1080 °C at the expense of severe interfacial modification. The structural, chemical, and electronic characteristics of the interphases are systematically investigated. Two kinds of interphases are formed: one has a disordered LiCoO2 structure, thickly forming in contact with LiCoO2, and the other has a structural and chemical character similar to Li7-xLa3Zr2-xTaxO12, thinly forming in contact with Li7-xLa3Zr2-xTaxO12. The former is assumed to play a vital role in the densification of the pellet. Analysis using energy-dispersive spectroscopy and electron energy loss spectroscopy reveals that the disordered LiCoO2 interphase is somewhat depleted of Li and contaminated with La, Zr, and Ta. These properties are considered less favorable for achieving undisturbed ionic conductivity.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"421 ","pages":"Article 116804"},"PeriodicalIF":3.0,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143377493","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Stable structure and pair distribution function analysis of 0.4Li2MnO3–0.6Li(Mn1/3Ni1/3Co1/3)O2 as cathode materials lithium ion secondary batteries during charge-discharge process using first-principle calculation and quantum beam 用第一性原理计算和量子束分析正极材料锂离子二次电池充放电过程中的稳定结构和对分布函数

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-08 DOI: 10.1016/j.ssi.2025.116793

Chiaki Ishibashi , Ryohei Kosasa , Yuiko Koitabashi , Naoto Kitamura , Yasushi Idemoto

{"title":"Stable structure and pair distribution function analysis of 0.4Li2MnO3–0.6Li(Mn1/3Ni1/3Co1/3)O2 as cathode materials lithium ion secondary batteries during charge-discharge process using first-principle calculation and quantum beam","authors":"Chiaki Ishibashi , Ryohei Kosasa , Yuiko Koitabashi , Naoto Kitamura , Yasushi Idemoto","doi":"10.1016/j.ssi.2025.116793","DOIUrl":"10.1016/j.ssi.2025.116793","url":null,"abstract":"<div><div>In this study, first-principles calculations were conducted to identify a local structure model that replicates both the pristine state and the state of the electrode after five charge and discharge cycles at 25 and 60 °C. The material studied was 0.4Li2MnO3–0.6Li(Mn1/3Ni1/3Co1/3)O2, which is used as a Li-ion battery positive electrode. The stable structures obtained were compared with the pair distribution function G(r) derived from synchrotron X-ray total scattering measurements. Our calculated G(r) models are in good agreement with the observed G(r) values from these measurements. In the model that reproduces the stable structure during the fifth cycle charging at 25 and 60 °C, Li atoms in the transition metal (TM) layer, surrounded by Mn and not adjacent to Co, move toward the Li layer due to weak Li<img>O bonding, partially creating vacancies. The coordination number of Mn near these vacancies in the TM layer changed during charging. During discharging, the model in which Li ions were locally coordinated away from the vacancies in the TM layer was stable. In the 25 °C-charging model, compared to the pristine model, less changes were observed in Mn<img>O bonds within the Mn<img>O6 octahedra, which are most abundant in the TM layer. Furthermore, less distortion in the Mn-O₆ octahedra was observed, resulting in minimal changes to the host structure during charging and discharging. Therefore, compared to 60 °C, the cycle characteristics were evidently improved when charging and discharging at 25 °C.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"421 ","pages":"Article 116793"},"PeriodicalIF":3.0,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143350263","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Hydrochloric acid-free synthesis of LiNbOCl4 superionic conductor for all-solid-state Li batteries 全固态锂电池超导导体LiNbOCl4的无盐酸合成

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-05 DOI: 10.1016/j.ssi.2025.116791

Seongjin Jeon , Kern-Ho Park , Woosuk Cho , Goojin Jeong , Jisang Yu , Yong Joon Park , KyungSu Kim

{"title":"Hydrochloric acid-free synthesis of LiNbOCl4 superionic conductor for all-solid-state Li batteries","authors":"Seongjin Jeon , Kern-Ho Park , Woosuk Cho , Goojin Jeong , Jisang Yu , Yong Joon Park , KyungSu Kim","doi":"10.1016/j.ssi.2025.116791","DOIUrl":"10.1016/j.ssi.2025.116791","url":null,"abstract":"<div><div>Bulk-type all-solid-state Li batteries (ASLBs) employing inorganic solid electrolytes are considered a next-generation energy storage system due to their potentials to overcome the limitations of current lithium-ion batteries (LIBs) such as a safety concern and narrow operating temperature. Inorganic solid electrolytes (SEs) with high ionic conductivity, good chemical- and electrochemical stability are crucial for high-performance ASLBs. Among them, halide SEs have gained attention for their high-voltage stability, high ionic conductivity, and potentially lower cost compared to sulfide counterparts. Notably, the recently reported LiNbOCl4 exhibiting high ionic conductivity (≥ 10 mS cm−1) can be a promising candidate. However, in the literature, LiNbOCl4 was prepared by the reaction of LiOH and NbCl5, producing caustic HCl as a by-product. This is problematic for large-scale production and may hinder potential improvement through compositional modification. In this work, we demonstrate an alternative hydrochloric acid-free synthesis route using NbOCl3 that can yield LiNbOCl4 with the same crystal structure and high ionic conductivity of 8.4 mS cm−1 at 25 °C. To confirm its feasibility for the bulk-type ASLB application, its electrochemical properties and dry room stability were also investigated.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"421 ","pages":"Article 116791"},"PeriodicalIF":3.0,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143131190","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Synthesis of a Li3−xInCl6−x solid electrolyte and its application in all-solid-state batteries Li3−xInCl6−x固态电解质的合成及其在全固态电池中的应用

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-03 DOI: 10.1016/j.ssi.2025.116792

Nguyen Anh Khoa , Nguyen Thi Minh Nguyet , Tran Viet Toan , Ly Minh Dang , Nguyen Xuan Manh , Tran Anh Tu , Nguyen Huu Huy Phuc

{"title":"Synthesis of a Li3−xInCl6−x solid electrolyte and its application in all-solid-state batteries","authors":"Nguyen Anh Khoa , Nguyen Thi Minh Nguyet , Tran Viet Toan , Ly Minh Dang , Nguyen Xuan Manh , Tran Anh Tu , Nguyen Huu Huy Phuc","doi":"10.1016/j.ssi.2025.116792","DOIUrl":"10.1016/j.ssi.2025.116792","url":null,"abstract":"<div><div>The ionic conductivity and electrochemical stability of Li3InCl6 solid electrolytes (SEs) can be enhanced through covalent substitutions of In and Cl. Although the ionic conductivity of Li3InCl6 has been extensively studied, the dynamics of Li ions in these systems have been rarely reported. In this study, Li3−xInCl6−x (0 ≤ x ≤ 0.1) SEs were synthesized via planetary ball-milling, followed by heat treatment at 260 °C for 4 h in a dry Ar atmosphere. The structures of the resulting samples were characterized using X-ray diffraction and scanning electron microscopy–energy-dispersive spectroscopy. Crystal structures were confirmed via Rietveld refinement using Fullprof software, and the mean crystallite size was estimated using the Halder–Wagner–Langford plot. Lattice strain was determined using the Williamson–Hall equation. The sample with x = 0.05 exhibited the highest ionic conductivity (4.57 × 10−3 Scm−1) at 30 °C. Results show that ion carrier formation is the main barrier to Li ion movement in the Li3−xInCl6−x (0 ≤ x ≤ 0.1). Furthermore, an all-solid-state cell with Li2.95InCl5.95 SE remained stable after 50 cycles, demonstrating the compatibility of the SE with bare LiNi0.5Mn0.3Co0.2O2.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"421 ","pages":"Article 116792"},"PeriodicalIF":3.0,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143131189","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Mimicking Na+ ion transport in superionic Na3PS4 solid electrolytes through amorphization 通过非晶化模拟超离子Na3PS4固体电解质中Na+离子的输运

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-03 DOI: 10.1016/j.ssi.2025.116802

A. Dive , S. Banerjee

{"title":"Mimicking Na+ ion transport in superionic Na3PS4 solid electrolytes through amorphization","authors":"A. Dive , S. Banerjee","doi":"10.1016/j.ssi.2025.116802","DOIUrl":"10.1016/j.ssi.2025.116802","url":null,"abstract":"<div><div>Identifying solid electrolytes with superior Na+ ion conductivity at room temperature is critical for designing safe and high energy density solid-state batteries with enhanced rate capabilities. Sodium thiophosphate (Na3PS4) based solid electrolytes have shown excellent promise with relatively high ionic conductivity. In particular, the orthorhombic γ – Na3PS4 phase exhibits superionic behavior (ionic conductivity ∼10–50 mS/cm) compared to that of the cubic (ionic conductivity ∼0.1 mS/cm) and tetragonal (ionic conductivity ∼0.001–0.01 mS/cm) Na3PS4 phases at room temperature. However, the reported γ – Na3PS4 phase is stable only at high temperatures and, therefore, does not contribute towards improving ionic conductivity at room temperature. In this study, we report ab initio molecular dynamics calculations to gain fundamental insights into the superionic behavior of the γ – Na3PS4 phase. These insights were applied to simulate and develop correlations between structure and ionic conductivity in amorphous Na3PS4 glassy electrolytes. Our results indicate that the concentration of local structural units in the glasses impact the ionic conductivity. We found out that glasses with a relatively higher concentration of isolated PS4 and PS3 units exhibit greater Na+ ion diffusivity at temperatures below 500 K. Tuning the concentration of these structural units can be achieved through appropriate heat treatment of the amorphous Na3PS4 to achieve high ionic conductivity for novel glass-ceramic type Na3PS4 solid electrolytes at room temperature. Overall, our results qualitatively suggest guidelines for achieving superior ionic conductivity in Na3PS4 glass-ceramic electrolytes.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"421 ","pages":"Article 116802"},"PeriodicalIF":3.0,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143131182","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Interfacial ionic conductivity and cyclic performance of lithium metal battery using in-situ polymerized poly(vinylene carbonate)-Li6.4Ga0.2La3Zr1.4O12 solid electrolytes 原位聚合聚乙烯醇-Li6.4Ga0.2La3Zr1.4O12固体电解质的界面离子电导率及循环性能研究

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-01 DOI: 10.1016/j.ssi.2024.116771

Wenfeng Shi , Shiyu Cao , Gang Zhang , Chong Mao , Xiaobing Dai , Guanchao Yin , Fei Chen

{"title":"Interfacial ionic conductivity and cyclic performance of lithium metal battery using in-situ polymerized poly(vinylene carbonate)-Li6.4Ga0.2La3Zr1.4O12 solid electrolytes","authors":"Wenfeng Shi , Shiyu Cao , Gang Zhang , Chong Mao , Xiaobing Dai , Guanchao Yin , Fei Chen","doi":"10.1016/j.ssi.2024.116771","DOIUrl":"10.1016/j.ssi.2024.116771","url":null,"abstract":"<div><div>Solid-state batteries have become an effective way to improve battery safety and achieve high energy density. However, the high interfacial impedance and low ionic conductivity of solid-state electrolytes remain limiting factors in the development of all-solid-state batteries. In this study, a Poly (vinylene carbonate) (PVC)- Li6.4Ga0.2La3Zr2O12(LLZO) composite electrolyte prepared by in-situ curing technology forms a tight interfacial contact through in-situ curing, reducing the interfacial resistance and enhancing the stability of solid-state batteries. The high LLZO content integrated with the PVC polymer creates a unified structure that facilitates lithium-ion migration and improves stability electrolyte stability.The composite electrolyte achieves an excellent ionic conductivity of 5.1 × 10−4 S/cm at room temperature, an electrochemical window greater than 4.7 V (vs Li+/Li), and a lithium-ion migration number of 0.616. Additionally, the PVC-LLZO composite solid electrolyte demonstrates significantly enhanced stability during lithium deposition and stripping. The solid-state LiFePO4| PVC-20 wt% LLZO |Li batter shows outstanding cycling stability at 0.2C, with an initial discharge specific capacity of 137 mAh g−1 and a capacity retention of 99.8 % after 160 cycles.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116771"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169444","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Effects of praseodymium oxide infiltration on the surface segregation behavior and electrocatalytic properties of La0.3Ca0.7Fe0.7Cr0.3O3-δ cathode 氧化镨对La0.3Ca0.7Fe0.7Cr0.3O3-δ阴极表面偏析行为及电催化性能的影响

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-01 DOI: 10.1016/j.ssi.2024.116769

Yong-Qi Lei , Qing Xu , Duan-Ping Huang , Min Chen , Kai Zhao , Dong-Chu Chen , Feng Zhang

{"title":"Effects of praseodymium oxide infiltration on the surface segregation behavior and electrocatalytic properties of La0.3Ca0.7Fe0.7Cr0.3O3-δ cathode","authors":"Yong-Qi Lei , Qing Xu , Duan-Ping Huang , Min Chen , Kai Zhao , Dong-Chu Chen , Feng Zhang","doi":"10.1016/j.ssi.2024.116769","DOIUrl":"10.1016/j.ssi.2024.116769","url":null,"abstract":"<div><div>Aiming at improving the electrocatalytic properties of La0.3Ca0.7Fe0.7Cr0.3O3-δ cathode towards oxygen reduction reaction, precursor solutions nominally containing 3–15 vol% Pr6O11 were infiltrated into the electrodes and then pyrolyzed. The structure and electrocatalytic activity of the infiltrated electrodes were investigated in relation to infiltrate loading and cathodic polarization history. The infiltrated electrodes presented a bi-phase structure at 800 °C, comprised of La0.3Ca0.7Fe0.7Cr0.3O3-δ grains and Pr7O12 infiltrate deposited on the surface of the perovskite grains. It was shown that the two phases interacted with each other at the elevated temperature, exemplified by a repression of the thermally-induced formation of oxygen vacancies in the La0.3Ca0.7Fe0.7Cr0.3O3-δ phase relative to a pure La0.3Ca0.7Fe0.7Cr0.3O3-δ and a spillover of electrocatalytic activity beyond the perovskite phase. The electrocatalytic properties of the electrodes were found to be dependent to a great extent on the interaction between the two phases. The optimal infiltrate loading was determined to be 12 vol% in terms of the electrocatalytic activity of the electrodes at 800 °C. The 12 vol% Pr6O11-infiltrated electrode achieved a polarization resistance of 0.051 cm2 at 800 °C, which was lowered by ca. 40 % relative to the pristine electrode. Moreover, the surface calcium segregation behavior of the infiltrated electrode after experiencing cathodic polarization was appreciably alleviated and the stability of the electrode activity against cathodic polarization was substantially improved.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116769"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169462","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Influence of TiC particles on grain boundary structure and solute atomic diffusion in TiC/Al-Cu composites TiC颗粒对TiC/Al-Cu复合材料晶界结构和溶质原子扩散的影响

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-01 DOI: 10.1016/j.ssi.2024.116764

Dahong Zhao , Zhengbing Xiao , Zhijie Dai , Sunhang Xiao , Xianbin Gao , Jiahao Chen , Li Wan

{"title":"Influence of TiC particles on grain boundary structure and solute atomic diffusion in TiC/Al-Cu composites","authors":"Dahong Zhao , Zhengbing Xiao , Zhijie Dai , Sunhang Xiao , Xianbin Gao , Jiahao Chen , Li Wan","doi":"10.1016/j.ssi.2024.116764","DOIUrl":"10.1016/j.ssi.2024.116764","url":null,"abstract":"<div><div>The addition of intermetallic TiC particles can greatly improve the mechanical properties of materials. However, the impact of TiC particles on grain boundary transformations and solute atom diffusion behavior at grain boundaries is not fully understood. Here, we attempt to clarify this using TiC/Al-Cu composites as an example. Electron backscatter diffraction (EBSD) analysis revealed that TiC particles hinder the transformation of coincidence site lattice (CSL) grain boundaries from Σ3 to Σ5, thereby maintaining a high proportion of Σ3 grain boundaries in TiC/Al-Cu composites. First-principles calculations reveal that Σ3 grain boundaries, compared with Σ5, lower the diffusion activation energy by reducing the vacancy formation energy and diffusion energy barriers, facilitating rapid diffusion of Cu atoms along the grain boundaries. Further analysis of the electronic structure indicated that the strengthening of the covalent bonding characteristics and enhanced stability of the chemical bonds between atoms impeded the migration of solute atoms. This study offers valuable theoretical insights into the connection between interface characteristics and atomic diffusion behavior.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116764"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143167651","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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