Pub Date : 2025-02-01DOI: 10.1016/j.ssi.2024.116764
Dahong Zhao , Zhengbing Xiao , Zhijie Dai , Sunhang Xiao , Xianbin Gao , Jiahao Chen , Li Wan
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.
{"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}
Pub Date : 2025-02-01DOI: 10.1016/j.ssi.2024.116765
Shihao Fu , Pingmei Li , Shiyu Yu , Yang Hu , Yibo Liu , Daming Chen , Yaqing Wei , Yuanxun Li , Yong Chen
The garnet-type Li7La3Zr2O12 (LLZO) has garnered significant attention due to its superior thermal stability and broad electrochemical window. However, LLZO exhibits instability at room temperature and readily transforms from a cubic phase (c-LLZO) to a tetragonal phase (t-LLZO), resulting in issues such as low ionic conductivity. Herein, the effect of Ga doping on LLZO is investigated. Combined with SEM, activation energy, ionic conductivity and XRD refinement, the results demonstrate that Li7-3xGaxLa3Zr2O12 exhibits better properties when x = 0.25. Solid-state nuclear magnetic resonance (SSNMR) showed that Ga0.25-LLZO was favorable for promoting Li+ transport. Moreover, Li|[email protected]|Li symmetric cells exhibit lower interfacial specific impedance (IASR) and higher critical current density (CCD) than both Li|Ag@Ga0-LLZO|Li and Li|[email protected]|Li and was stabilized at 0.15 mA/cm2 for 1300 h of stable cycling. In addition, the all-solid-state battery Li|[email protected]|LFP was cycled at 0.2C for 100 cycles with 82 % capacity retention, demonstrating its promising application in lithium batteries.
{"title":"The effect of Ga doping on the microstructure and electrochemical properties of Li7La3Zr2O12 garnet-type solid electrolyte","authors":"Shihao Fu , Pingmei Li , Shiyu Yu , Yang Hu , Yibo Liu , Daming Chen , Yaqing Wei , Yuanxun Li , Yong Chen","doi":"10.1016/j.ssi.2024.116765","DOIUrl":"10.1016/j.ssi.2024.116765","url":null,"abstract":"<div><div>The garnet-type Li<sub>7</sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub> (LLZO) has garnered significant attention due to its superior thermal stability and broad electrochemical window. However, LLZO exhibits instability at room temperature and readily transforms from a cubic phase (<em>c</em>-LLZO) to a tetragonal phase (<em>t</em>-LLZO), resulting in issues such as low ionic conductivity. Herein, the effect of Ga doping on LLZO is investigated. Combined with SEM, activation energy, ionic conductivity and XRD refinement, the results demonstrate that Li<sub>7-3x</sub>Ga<sub>x</sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub> exhibits better properties when x = 0.25. Solid-state nuclear magnetic resonance (SSNMR) showed that Ga0.25-LLZO was favorable for promoting Li<sup>+</sup> transport. Moreover, Li|[email protected]|Li symmetric cells exhibit lower interfacial specific impedance (IASR) and higher critical current density (CCD) than both Li|Ag@Ga0-LLZO|Li and Li|[email protected]|Li and was stabilized at 0.15 mA/cm<sup>2</sup> for 1300 h of stable cycling. In addition, the all-solid-state battery Li|[email protected]|LFP was cycled at 0.2C for 100 cycles with 82 % capacity retention, demonstrating its promising application in lithium batteries.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116765"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143168762","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}
Pub Date : 2025-02-01DOI: 10.1016/j.ssi.2025.116783
Hao Miao Ouyang , Hai Yan Xu , Guang Tao Fei , Shao Hui Xu , Xin Feng Li , Wen Chao Chen , Shi Jia Li
The separators play a crucial role in lithium-ion batteries as a safety and functional component. In this study, we have prepared SiO2 nanoparticles by sol-gel method and spun them to polypropylene separators. The effects of different particle sizes on the surface morphology, electrolyte wettability and thermal stability have been researched. The results show that SiO2 nanoparticles with an approximately size of 50 nm are the most effective in enhancing the performance of the separator. Compared to the battery assembled with the unmodified separator, the battery assembled with the composite separator modified by SiO2 nanoparticles exhibits superior cycling and rate performance. Furthermore, these modified batteries exhibited reduced polarization voltage and impedance under the same current conditions, indicating SiO2 nanoparticles enhanced interface compatibility between the separator and the electrolyte. This suggests that incorporating SiO2 nanoparticles into the separator design markedly improves battery performance.
{"title":"Binder-free SiO2 nanoparticles coated polypropylene separator for high performance lithium-ion battery","authors":"Hao Miao Ouyang , Hai Yan Xu , Guang Tao Fei , Shao Hui Xu , Xin Feng Li , Wen Chao Chen , Shi Jia Li","doi":"10.1016/j.ssi.2025.116783","DOIUrl":"10.1016/j.ssi.2025.116783","url":null,"abstract":"<div><div>The separators play a crucial role in lithium-ion batteries as a safety and functional component. In this study, we have prepared SiO<sub>2</sub> nanoparticles by sol-gel method and spun them to polypropylene separators. The effects of different particle sizes on the surface morphology, electrolyte wettability and thermal stability have been researched. The results show that SiO<sub>2</sub> nanoparticles with an approximately size of 50 nm are the most effective in enhancing the performance of the separator. Compared to the battery assembled with the unmodified separator, the battery assembled with the composite separator modified by SiO<sub>2</sub> nanoparticles exhibits superior cycling and rate performance. Furthermore, these modified batteries exhibited reduced polarization voltage and impedance under the same current conditions, indicating SiO<sub>2</sub> nanoparticles enhanced interface compatibility between the separator and the electrolyte. This suggests that incorporating SiO<sub>2</sub> nanoparticles into the separator design markedly improves battery performance.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116783"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169004","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}
Pub Date : 2025-02-01DOI: 10.1016/j.ssi.2024.116779
Pengju Lei , Yonglian Xiong , Chao Zhang , Ting Yi , Xing Qian
Battery lifetime prediction is critical to successfully introducing new products to the market, and a long testing time will affect the promotion of the product. In this paper, The prediction model of battery cycle life composed of cut-off voltages and state of health (SOH) is established based on an inverse power law equation to evaluate the NCM(811)battery. It is found that the capacity is more sensitive to the charge cut-off voltages (CCOV) than to the discharge cut-off voltages (DCOV). The capacity degrades to 67.3 % at 180th cycle in the range of 3–4.4 V, while it is 65.8 % at 380th cycle in the range of 2.5–4.2 V (the normal work voltage of battery is 3–4.2 V). The internal resistance and capacity degradation of the battery is analyzed by the incremental capacity curve and the hybrid pulse power characterization (HPPC) test. The error between prediction and measurement is less than 3 % within 400 cycles, and the model can predict the battery lifetime under different conditions (SOH, voltage). It helps to shorten the test time of new products and optimize the operating conditions of battery.
{"title":"Life prediction model and performance degradation of lithium-ion battery under different cut-off voltages","authors":"Pengju Lei , Yonglian Xiong , Chao Zhang , Ting Yi , Xing Qian","doi":"10.1016/j.ssi.2024.116779","DOIUrl":"10.1016/j.ssi.2024.116779","url":null,"abstract":"<div><div>Battery lifetime prediction is critical to successfully introducing new products to the market, and a long testing time will affect the promotion of the product. In this paper, The prediction model of battery cycle life composed of cut-off voltages and state of health (SOH) is established based on an inverse power law equation to evaluate the NCM(811)battery. It is found that the capacity is more sensitive to the charge cut-off voltages (CCOV) than to the discharge cut-off voltages (DCOV). The capacity degrades to 67.3 % at 180th cycle in the range of 3–4.4 V, while it is 65.8 % at 380th cycle in the range of 2.5–4.2 V (the normal work voltage of battery is 3–4.2 V). The internal resistance and capacity degradation of the battery is analyzed by the incremental capacity curve and the hybrid pulse power characterization (HPPC) test. The error between prediction and measurement is less than 3 % within 400 cycles, and the model can predict the battery lifetime under different conditions (SOH, voltage). It helps to shorten the test time of new products and optimize the operating conditions of battery.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116779"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169448","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}
Pub Date : 2025-02-01DOI: 10.1016/j.ssi.2025.116788
A. Chesnokov , D. Gryaznov , E.A. Kotomin , J. Maier , R. Merkle
BaFeO3-δ is a prototypical “triple-conducting” perovskite combining electronic, proton and oxygen vacancy conductivities. Here, the interaction energies of protons at different sites with Ga3+, Sc3+, In3+, and Y3+ dopants on the Fe site in BaFeO3 are calculated using density functional theory (DFT). The effect of the dopants on the respective proton transfer barriers is also investigated. While for the smaller Ga3+ and Sc3+ dopants a slight trapping of protons in the first and second shell around the dopant is found, in the case of the strongly oversized In3+ and Y3+ the first shell exhibits a repulsive behaviour for protons (despite attractive electrostatic interaction). The calculated proton transfer barriers for different configurations depend sensitively on the local geometry. They follow the previously derived correlations with O-H bond lengths and O···O distances in BaFeO3-δ, corroborating that these quantities are physically meaningful descriptors for proton transfer in perovskites. Overall, a very complex energy landscape is obtained, and the consequences for long-range proton transport are discussed only qualitatively. The combination of a proton-repulsive first shell and the tendency for increased proton barriers suggests that for BaFeO3-δ, instead of the very oversized Y3+ smaller dopants should be considered.
{"title":"Protons in (Ga,Sc,In,Y)3+-doped BaFeO3 triple conductors — Site energies and migration barriers investigated by density functional theory calculations","authors":"A. Chesnokov , D. Gryaznov , E.A. Kotomin , J. Maier , R. Merkle","doi":"10.1016/j.ssi.2025.116788","DOIUrl":"10.1016/j.ssi.2025.116788","url":null,"abstract":"<div><div>BaFeO<sub>3-δ</sub> is a prototypical “triple-conducting” perovskite combining electronic, proton and oxygen vacancy conductivities. Here, the interaction energies of protons at different sites with Ga<sup>3+</sup>, Sc<sup>3+</sup>, In<sup>3+</sup>, and Y<sup>3+</sup> dopants on the Fe site in BaFeO<sub>3</sub> are calculated using density functional theory (DFT). The effect of the dopants on the respective proton transfer barriers is also investigated. While for the smaller Ga<sup>3+</sup> and Sc<sup>3+</sup> dopants a slight trapping of protons in the first and second shell around the dopant is found, in the case of the strongly oversized In<sup>3+</sup> and Y<sup>3+</sup> the first shell exhibits a repulsive behaviour for protons (despite attractive electrostatic interaction). The calculated proton transfer barriers for different configurations depend sensitively on the local geometry. They follow the previously derived correlations with O-H bond lengths and O···O distances in BaFeO<sub>3-δ</sub>, corroborating that these quantities are physically meaningful descriptors for proton transfer in perovskites. Overall, a very complex energy landscape is obtained, and the consequences for long-range proton transport are discussed only qualitatively. The combination of a proton-repulsive first shell and the tendency for increased proton barriers suggests that for BaFeO<sub>3-δ</sub>, instead of the very oversized Y<sup>3+</sup> smaller dopants should be considered.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"421 ","pages":"Article 116788"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143131188","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-01DOI: 10.1016/j.ssi.2024.116766
P.M. Chekushkin , V.A. Nikitina , S.A. Kislenko
LiF-rich cathode-electrolyte interface (CEI) is of great interest for the development of high-performance Li-ion batteries. However, understanding ion transport through such interface is far from complete, which hinders further improvement of battery performance. To address this issue, we investigated lithium ion transport through LiF layer on LiMn2O4 cathode using density functional theory (DFT). For the vacancy diffusion mechanism, the migration barriers of lithium ion at the LiMn2O4/LiF interface were calculated. It was found that the barriers in LiF do not increase compared to the bulk when approaching the cathode surface. Using the double layer model developed for a solid-solid electrochemical interface and based on the Poisson–Fermi–Dirac equation, the concentration distributions of dominant charge defects at the LixMn2O4/LiF interface was obtained for the composition range 0 ≤ x ≤ 1. Our results indicate an extremely low concentration of lithium vacancies in LiF near the cathode surface, making lithium intercalation hardly possible through the perfect single-crystal LiF which should result in poor rate performance. This suggests that the polycrystalline structure of LiF-rich CEI with multiple grain boundaries and inorganic components, as well as the presence of diffusion-enhancing impurities, are critical to ensure rapid ion transport.
{"title":"Modeling of lithium ion transport at the LixMn2O4/LiF interface","authors":"P.M. Chekushkin , V.A. Nikitina , S.A. Kislenko","doi":"10.1016/j.ssi.2024.116766","DOIUrl":"10.1016/j.ssi.2024.116766","url":null,"abstract":"<div><div>LiF-rich cathode-electrolyte interface (CEI) is of great interest for the development of high-performance Li-ion batteries. However, understanding ion transport through such interface is far from complete, which hinders further improvement of battery performance. To address this issue, we investigated lithium ion transport through LiF layer on LiMn<sub>2</sub>O<sub>4</sub> cathode using density functional theory (DFT). For the vacancy diffusion mechanism, the migration barriers of lithium ion at the LiMn<sub>2</sub>O<sub>4</sub>/LiF interface were calculated. It was found that the barriers in LiF do not increase compared to the bulk when approaching the cathode surface. Using the double layer model developed for a solid-solid electrochemical interface and based on the Poisson–Fermi–Dirac equation, the concentration distributions of dominant charge defects at the Li<sub><em>x</em></sub>Mn<sub>2</sub>O<sub>4</sub>/LiF interface was obtained for the composition range 0 ≤ <em>x</em> ≤ 1. Our results indicate an extremely low concentration of lithium vacancies in LiF near the cathode surface, making lithium intercalation hardly possible through the perfect single-crystal LiF which should result in poor rate performance. This suggests that the polycrystalline structure of LiF-rich CEI with multiple grain boundaries and inorganic components, as well as the presence of diffusion-enhancing impurities, are critical to ensure rapid ion transport.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116766"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143167652","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}
Pub Date : 2025-02-01DOI: 10.1016/j.ssi.2025.116786
Shaohui Ding , Jian Sun , Daquan Yang , Huican Mao
Solid-state lithium-ion batteries have garnered significant interest due to their enhanced safety and superior energy density. A key component within solid-state batteries is the solid electrolyte, which plays a vital role in the battery's performance. In this work, we delve into the electronic structures and ionic diffusion characteristics of lithium fluorooxoborate, Li2B3O4F3 (LBOF), as a potential solid electrolyte material by First-principles calculations. The calculations indicate that the limited connectivity of low-energy barrier (0.08 eV) ion migration pathways, combined with significant vacancy formation energy (∼6.0 eV), results in the poor ionic conductivity in crystalline LBOF. Additionally, we explore an effective strategy to reduce the hopping distance for lithium ions by inducing local disorder in LBOF, thereby enhancing its ionic conductivity properties. Our insights have shed new light on the strategies to alter ionic conductivity in the field of solid electrolyte materials, thus accelerating the innovation of solid-state battery technology.
{"title":"First-principles study on a lithium fluorooxoborate solid ion conductor","authors":"Shaohui Ding , Jian Sun , Daquan Yang , Huican Mao","doi":"10.1016/j.ssi.2025.116786","DOIUrl":"10.1016/j.ssi.2025.116786","url":null,"abstract":"<div><div>Solid-state lithium-ion batteries have garnered significant interest due to their enhanced safety and superior energy density. A key component within solid-state batteries is the solid electrolyte, which plays a vital role in the battery's performance. In this work, we delve into the electronic structures and ionic diffusion characteristics of lithium fluorooxoborate, Li<sub>2</sub>B<sub>3</sub>O<sub>4</sub>F<sub>3</sub> (LBOF), as a potential solid electrolyte material by First-principles calculations. The calculations indicate that the limited connectivity of low-energy barrier (0.08 eV) ion migration pathways, combined with significant vacancy formation energy (∼6.0 eV), results in the poor ionic conductivity in crystalline LBOF. Additionally, we explore an effective strategy to reduce the hopping distance for lithium ions by inducing local disorder in LBOF, thereby enhancing its ionic conductivity properties. Our insights have shed new light on the strategies to alter ionic conductivity in the field of solid electrolyte materials, thus accelerating the innovation of solid-state battery technology.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116786"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169442","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}
Pub Date : 2025-02-01DOI: 10.1016/j.ssi.2024.116781
Paul C.M. Fossati
The importance of Cr2O3 (chromia) lies in its ability to form protective layers on chromium-rich metallic alloys, which is utilised in the industry for constructing corrosion-resistant austenitic steels and nickel-based alloys. A better understanding of large defects in Cr2O3 is critical because these defects play a crucial role in the growth kinetics of the protective chromia scale, influencing self-diffusion mechanisms, dominant defect types, and diffusion behaviour, all of which can influence the performance and durability of chromium-based alloys. This study presents a comprehensive evaluation of various empirical potentials for simulating the properties of Cr2O3 in order to determine the best model to use to simulate extended defects. The assessment is focused on structural, thermodynamic, elastic, point defect, and grain boundary characteristics. An extensive literature review was conducted to compile a dataset for validating the available empirical potentials for Cr2O3 from the literature. The evaluation of these empirical potentials provides valuable insights into their strengths and limitations, enabling researchers to make informed decisions when selecting appropriate potentials for simulating various properties of Cr2O3. This study's findings contribute to the ongoing efforts to improve the accuracy and reliability of computational materials science methods for predicting the behaviour of complex oxides.
{"title":"Comprehensive assessment of empirical potentials for molecular dynamics simulations of chromia","authors":"Paul C.M. Fossati","doi":"10.1016/j.ssi.2024.116781","DOIUrl":"10.1016/j.ssi.2024.116781","url":null,"abstract":"<div><div>The importance of Cr<sub>2</sub>O<sub>3</sub> (chromia) lies in its ability to form protective layers on chromium-rich metallic alloys, which is utilised in the industry for constructing corrosion-resistant austenitic steels and nickel-based alloys. A better understanding of large defects in Cr<sub>2</sub>O<sub>3</sub> is critical because these defects play a crucial role in the growth kinetics of the protective chromia scale, influencing self-diffusion mechanisms, dominant defect types, and diffusion behaviour, all of which can influence the performance and durability of chromium-based alloys. This study presents a comprehensive evaluation of various empirical potentials for simulating the properties of Cr<sub>2</sub>O<sub>3</sub> in order to determine the best model to use to simulate extended defects. The assessment is focused on structural, thermodynamic, elastic, point defect, and grain boundary characteristics. An extensive literature review was conducted to compile a dataset for validating the available empirical potentials for Cr<sub>2</sub>O<sub>3</sub> from the literature. The evaluation of these empirical potentials provides valuable insights into their strengths and limitations, enabling researchers to make informed decisions when selecting appropriate potentials for simulating various properties of Cr<sub>2</sub>O<sub>3</sub>. This study's findings contribute to the ongoing efforts to improve the accuracy and reliability of computational materials science methods for predicting the behaviour of complex oxides.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116781"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169447","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-01DOI: 10.1016/j.ssi.2025.116782
M. Nadeem Madni , Farooq Ahmad , Muhammad Danish , M. Jahangeer , M.U. Islam , Muhammad Adnan , Shahid Atiq , Abdul Shakoor , Ahmed Althobaiti
This study investigates the microstructural and electrical properties of CaFe₂O₄ concentrating on cations' distribution in its spinel structure regarding tetrahedral and octahedral sites. This is achieved by substituting Ca2+ with divalent metal ions like Co2+, Ni2+, Cu2+, and Zn2+. The transition metal-doped CaFe₂O₄ (Ca-ferrite) and other samples were characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM) coupled with energy-dispersive X-ray spectroscopy (EDX), Raman spectroscopy, dielectric measurements, and electrical resistivity analysis. The creation of a single-phase orthorhombic structure (space group Pnam, No. 62) devoid of impurity phases was validated by XRD patterns, with 64–27 nm crystallite sizes, depending on the dopant (from Co to Zn). SEM micrographs revealed inhomogeneous, agglomerated grains with sizes varying between 95 nm and 35 nm. EDX analysis verified the expected elemental composition, free of impurities. Dielectric characteristics were assessed between 20 Hz and 1 MHz in frequency, adhering to the Maxwell-Wagner polarization model. A notable decrease in DC electrical resistivity was observed, from 4.9 × 107 Ω-cm in undoped CaFe₂O₄ to 3.2 × 106 Ω-cm in Zn-doped samples. This reduction in resistivity is attributed to substituting Ca2+ with transition metal ions of smaller ionic radii, which reduces the hopping length and enhances electron mobility, thereby improving electrical conductivity. These findings suggest that CaFe₂O₄, particularly when doped with conductive elements like Cu and Zn, holds significant potential for application in energy storage devices.
{"title":"Divalent ion doping in CaFe₂O₄: A strategy for enhancing electrical conductivity in energy storage materials","authors":"M. Nadeem Madni , Farooq Ahmad , Muhammad Danish , M. Jahangeer , M.U. Islam , Muhammad Adnan , Shahid Atiq , Abdul Shakoor , Ahmed Althobaiti","doi":"10.1016/j.ssi.2025.116782","DOIUrl":"10.1016/j.ssi.2025.116782","url":null,"abstract":"<div><div>This study investigates the microstructural and electrical properties of CaFe₂O₄ concentrating on cations' distribution in its spinel structure regarding tetrahedral and octahedral sites. This is achieved by substituting Ca<sup>2+</sup> with divalent metal ions like Co<sup>2+</sup>, Ni<sup>2+</sup>, Cu<sup>2+</sup>, and Zn<sup>2+</sup>. The transition metal-doped CaFe₂O₄ (Ca-ferrite) and other samples were characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM) coupled with energy-dispersive X-ray spectroscopy (EDX), Raman spectroscopy, dielectric measurements, and electrical resistivity analysis. The creation of a single-phase orthorhombic structure (space group Pnam, No. 62) devoid of impurity phases was validated by XRD patterns, with 64–27 nm crystallite sizes, depending on the dopant (from Co to Zn). SEM micrographs revealed inhomogeneous, agglomerated grains with sizes varying between 95 nm and 35 nm. EDX analysis verified the expected elemental composition, free of impurities. Dielectric characteristics were assessed between 20 Hz and 1 MHz in frequency, adhering to the Maxwell-Wagner polarization model. A notable decrease in DC electrical resistivity was observed, from 4.9 × 10<sup>7</sup> Ω-cm in undoped CaFe₂O₄ to 3.2 × 10<sup>6</sup> Ω-cm in Zn-doped samples. This reduction in resistivity is attributed to substituting Ca<sup>2+</sup> with transition metal ions of smaller ionic radii, which reduces the hopping length and enhances electron mobility, thereby improving electrical conductivity. These findings suggest that CaFe₂O₄, particularly when doped with conductive elements like Cu and Zn, holds significant potential for application in energy storage devices.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116782"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169443","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}
Pub Date : 2025-02-01DOI: 10.1016/j.ssi.2025.116785
Kangjie Zhou, Guixiang Zhong, Jie Li, Jingyi Zhou, Yeqiang Che, Ningrui Zhan, Ze Zhang, Zhenyu Yang, Ji Yu
MoS2 exhibits a large layer spacing and weak van der Waals forces between its layers, which facilitate the diffusion of lithium ions. As a typical embedded and de-embedded lithium-ions batteries (LIBs) anode material, MoS2 boasts a high theoretical specific capacity, but its undergoes significant structural changes during repeated charging and discharging cycles, leading to rapid capacity degradation. In this study, MoS2/fungus carbon (FC) composites with multilayer graded structures were prepared using biomass fungus. The fungus polysaccharide solution provides amorphous carbon to mantain the layer spacing of MoS2 during the hydrothermal process. As a result, the discharge capacity of MoS2/FC composites reached up to 1067.5 mA h g−1 and 728.6 mA h g−1 at current density of 0.2 A g−1 and 2.0 A g−1, respectively. More importantly, the composites demonstrates excellent long-term performance due to its unique multilayer graded N-doped carbon structure.
{"title":"Preparation of MoS2/fungus carbon composite and its lithium-ions storage performance","authors":"Kangjie Zhou, Guixiang Zhong, Jie Li, Jingyi Zhou, Yeqiang Che, Ningrui Zhan, Ze Zhang, Zhenyu Yang, Ji Yu","doi":"10.1016/j.ssi.2025.116785","DOIUrl":"10.1016/j.ssi.2025.116785","url":null,"abstract":"<div><div>MoS<sub>2</sub> exhibits a large layer spacing and weak van der Waals forces between its layers, which facilitate the diffusion of lithium ions. As a typical embedded and de-embedded lithium-ions batteries (LIBs) anode material, MoS<sub>2</sub> boasts a high theoretical specific capacity, but its undergoes significant structural changes during repeated charging and discharging cycles, leading to rapid capacity degradation. In this study, MoS<sub>2</sub>/fungus carbon (FC) composites with multilayer graded structures were prepared using biomass fungus. The fungus polysaccharide solution provides amorphous carbon to mantain the layer spacing of MoS<sub>2</sub> during the hydrothermal process. As a result, the discharge capacity of MoS<sub>2</sub>/FC composites reached up to 1067.5 mA h g<sup>−1</sup> and 728.6 mA h g<sup>−1</sup> at current density of 0.2 A g<sup>−1</sup> and 2.0 A g<sup>−1</sup>, respectively. More importantly, the composites demonstrates excellent long-term performance due to its unique multilayer graded N-doped carbon structure.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116785"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169445","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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