Article
Chemistry, Physical
Lee Loong Wong, Kia Chai Phuah, Ruoyu Dai, Haomin Chen, Wee Shin Chew, Stefan Adams
Summary: Solid-state fast ionic conductors are of great interest for developing safer, high-performance energy conversion systems. High-throughput computational screening methods can accelerate materials design, while the new automated pathway analysis tool BVPA simplifies the analysis of ion transport properties in candidate materials. The new dopant predictor automatically suggests suitable substitutional dopants for candidate systems.
CHEMISTRY OF MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Masari Watanabe, Nobuyuki Kurita, Hidekazu Tanaka, Wataru Ueno, Kazuki Matsui, Takayuki Goto, Masato Hagihala
Summary: We report the magnetic properties of the double perovskites SrLaCuSbO6 and SrLaCuNbO6. Both compounds show characteristic behavior of square lattice Heisenberg antiferromagnets with S = 1/2. Neutron powder diffraction measurements reveal different spin structures in the two compounds, with SLCSO exhibiting a Neel antiferromagnetic structure and SLCNO exhibiting a columnar antiferromagnetic structure. The dominant interactions in SLCSO and SLCNO are nearest-neighbor and next-nearest-neighbor interactions, respectively. Additionally, the measured ordered moments are significantly smaller than those predicted by linear spin wave theory, indicating the effect of bond randomness caused by site disorder.
Article
Multidisciplinary Sciences
Shreyas J. Honrao, Xin Yang, Balachandran Radhakrishnan, Shigemasa Kuwata, Hideyuki Komatsu, Atsushi Ohma, Maarten Sierhuis, John W. Lawson
Summary: This study presents an informatics approach using high-throughput screening and machine learning to explore the Li compound space for solid electrolytes and anode coatings, identifying promising candidates and predicting their performance using machine learning models. The approach shows potential for rapid discovery and design of novel battery materials.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Inorganic & Nuclear
Peipei Sun, Jin Wu, Zhiqiang Wang, Xiang Wang, Ning Chen, Tao Wu
Summary: An attractive pillar-layered metal chalcogenide open framework is reported, with [Sb2S5] units acting as pillars between layers of [Mn5S12(N2H4)(6)]. The compound exhibits high stability in acid and base media, as well as good performance in the electrocatalytic oxygen reduction reaction (ORR).
DALTON TRANSACTIONS
(2021)
Article
Materials Science, Multidisciplinary
Yun Zhang, Xiaoning Li, Shihua Ding, Tianxiu Song, Zezhen Yin, Jiaying Dan
Summary: Ba1-xLixSi2O5-x/2 (x = 0-0.5) ceramics were prepared by solid-state reaction method. The occupation tendency of Li+ was explained based on First-principle calculation and unit cell volume changes. Li+ substitution for Ba2+ reduced sintering temperature and improved the structural characteristics, leading to enhanced Qxf and reduced dielectric constant er. Ba0.99Li0.01Si2O4.995 ceramic exhibited a high Qxf value of 25,518 GHz, with er and tfvalues of 6.94 and -29.46 ppm/℃, respectively.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Chemistry, Multidisciplinary
Ana V. Cunha, Remco W. A. Havenith, Christian Van Alsenoy, Frank Blockhuys
Summary: This study revisits the surprising differences between the experimental and calculated structures of two sulfur-nitrogen rings. The results show that the crystal environment and the limitations of Density Functional Theory (DFT) play important roles in explaining these differences. The study highlights the need for more advanced computational methods to accurately predict the structures of main-group systems.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Materials Science, Ceramics
Lian Duan, Jiangyu Zhang, Jie Li, Huaicheng Xiang, Ying Tang, Xianrong Luo, Liang Fang
Summary: In this study, hexagonal La2O3 and monoclinic Eu2O3 ceramics were prepared and their microwave dielectric properties were investigated. La2O3 sintered at 1400 degrees C exhibited promising microwave dielectric properties, while Eu2O3 sintered at 1500 degrees C possessed relatively lower values. The difference in their properties is mainly due to lattice-induced strain, which can be characterized by bond valence. Moreover, the introduction of Eu3+ effectively prevents the decomposition of La2O3.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2023)
Article
Chemistry, Physical
Yuta Tsuji, Kazuki Okazawa, Keita Kurino, Kazunari Yoshizawa
Summary: This paper discusses the conductivity and magnetism in alternant hydrocarbons based on the topology of pi-conjugated networks. The study reveals that in a molecular system with two spin centers, their interaction is antiferromagnetic when separated by an odd-length walk, but ferromagnetic when separated by an even-length walk. The conduction through the pathway connecting the spins is effective in the former case but ineffective in the latter case, although both cases show similar conductance in a magnetic system. It is also emphasized that weak coupling between the electrode surfaces and the spins is essential to preserve the radical character of the molecule, allowing for the coexistence of magnetism and conductivity. However, the challenge lies in stabilizing radical molecules in a confined environment between the electrodes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Qi-Ming Qiu, Guo-Yu Yang
Summary: Three new mixed-alkaline-metal borates were synthesized under hydro/solvothermal conditions, with compound 1 forming a 2D supramolecular structure and compounds 2 and 3 achieving a layered structure for the first time through condensation reactions, with observation of 14-membered rings. Compound 3, crystallizing in a non-centrosymmetric space group, underwent second harmonic generation measurement and dipole moment calculation.
Article
Engineering, Environmental
Lingtao Fang, Chi Zhang, Wenjiao Ge, Mingming Rong, Fan Chen, Zijian Chen, Xiaohui Wang, Zijian Zheng, Qiyao Huang
Summary: In this study, a simple method based on photopolymerization and Li+-induced toughening effect is reported to synthesize tough conductive eutectogel fibers. By regulating hydrogen bonding interactions, the fibers exhibit improved mechanical properties, stretchability, and conductivity, while maintaining good thermal stability. This method offers a promising way to develop smart materials for flexible and wearable device applications.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Subhadip Mallick, Andrew Dominic Fortes, Weiguo Zhang, P. Shiv Halasyamani, Michael A. Hayward
Summary: Neutron powder diffraction data reveal that Li2La(TaTi)O-7 and Na2La(TaTi)O-7 adopt different polar distortion structures stabilized by trilinear coupling and second-order Jahn-Teller distortion, implying a competition between these two stabilization mechanisms in these materials.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Physical
Yanting Wang, Evgenii Tikhonov, Haiyang Niu
Summary: Using crystal structure prediction and first-principles calculations, we identified four promising deep UV NLO crystals in the Li2O-B2O3 system, namely oC16-LiBO2, oP16-2-LiBO2, and mP16-LiBO2, with large second harmonic generation coefficients (>6 KDP), moderate birefringence (~0.12@1064 nm), and suitable band gaps (~7 eV). Notably, oC16-LiBO2 is expected to be experimentally synthesized as it has a lower formation energy than gamma-LiBO2.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Shaoning Zhang, Jinkwang Hwang, Yuta Sato, Kazuhiko Matsumoto, Rika Hagiwara
Summary: Niobium pentoxide (Nb2O5) is used as a negative electrode material for energy storage devices, but its poor electronic conductivity limits its performance. This study used argon-ion bombardment to enhance the interfacial properties of Nb2O5 by introducing conductive NbOx species on the electrode surface. The introduction of a NbOx layer improved the electrochemical performance, increasing the reversible capacity from 138 mAh g-1 to 211 mAh g-1. This method provides a way to enhance conductivity and surface modification simultaneously, improving the electrochemical performance of Nb2O5.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Chemistry, Inorganic & Nuclear
Yanping Zheng, Yan Tan, Wanli Zhou, Xiangrong Hao, Xuekun Liu, Jun Peng
Summary: Three bimetallic organic-inorganic hybrids based on the [V2O6](2-) building unit were synthesized and showed potential applications in electrocatalysis. The hybrids exhibited bifunctional electrocatalytic properties for nitrite electroreduction and ascorbic acid electrooxidation, with their electronic structures evaluated through theoretical calculations.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Tong Chen, Zhongyuan Ma, Hongsheng Hu, Yang Yang, Chengfeng Zhou, Furao Shen, Haitao Xu, Jun Xu, Ling Xu, Wei Li, Kunji Chen
Summary: We demonstrate the high accuracy of artificial synapse arrays in image recognition through the fabrication of SiNz:H memristors with a gradient Si/N ratio. The training accuracy reaches 93.65% for image learning. The temperature-dependent I-V characteristic suggests that the gradual Si dangling bond pathway contributes significantly to the linearity of conductance. The artificial SiNz:H synapse arrays exhibit stable and uniform biological functions, making them highly efficient for visual learning in neuromorphic systems, and holding great application potential in the age of artificial intelligence (AI).
Article
Chemistry, Inorganic & Nuclear
Daisuke Urushihara, Toru Asaka, Maho Harada, Sayaka Kondo, Masanobu Nakayama, Masataka Ogino, Eiji Owaki, Koichiro Fukuda
Summary: The crystal structure of U-phase, a type of calcium-aluminate layered double hydroxides (Ca-Al LDHs), was determined and revealed that the significant displacement of Ca2+ sites in the octahedra is a common structural characteristic of Ca-Al LDHs.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Physics, Condensed Matter
Yusuke Sakai, Daisuke Urushihara, Toru Asaka, Koichiro Fukuda, Zijian Yang, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama
Summary: The crystal structure of A-site-deficient perovskite La1/3NbO3 is investigated using various methods, and an incommensurate modulation structure is observed. The modulation structure is found to originate from a striped arrangement of La and vacancies. Nanoscale twin variants with different crystal orientations are also observed.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2022)
Article
Physics, Condensed Matter
Kunihiro Ishida, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Takashi Teranishi, Naoki Watanabe
Summary: The application of oxide coating on the surfaces of active cathode materials is an effective method for improving the electrochemical durability of lithium-ion batteries, and BaTiO3 coating has been verified to suppress oxygen release from LiCoO2 cathode material. First-principles calculations and machine learning were used for verification, and comprehensive validation of interface with different junction patterns was discussed, showing that the oxide coating hinders oxygen desorption from the surface of active material.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2022)
Article
Physics, Condensed Matter
Taruto Atsumi, Kosei Sato, Yudai Yamaguchi, Masato Hamaie, Risa Yasuda, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Masayuki Karasuyama, Ichiro Takeuchi
Summary: Materials informatics plays a crucial role in the efficient discovery and development of new functional materials. Machine-learning regression techniques are commonly used to establish the correlation between material properties. The prediction performance can be improved by using compositional descriptors.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2022)
Article
Physics, Condensed Matter
Ripon Iwasaki, Kunihiro Ishida, Risa Yasuda, Koki Nakano, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Naoki Watanabe
Summary: Garnet-type Li7La3Zr2O12 and its analogs are considered potential candidates as solid electrolytes for all-solid-state Li metal batteries due to their fast Li-ion conductivity and stability against Li metal anodes. Computational studies have shown that the nonreactivity of garnet-type LLZ with Li metal, as well as the reduction in defect formation energies, making spontaneous Li insertion near the Li/LLZ interface more likely. This new insight may help further understanding of the interfacial behavior in these systems.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2022)
Article
Chemistry, Physical
Bo Gao, Randy Jalem, Hong-Kang Tian, Yoshitaka Tateyama
Summary: The study reveals the impact of LLZO solid electrolyte GBs on Li-ion transport and electronic conductivity, providing strategies for preventing dendrite formation.
ADVANCED ENERGY MATERIALS
(2022)
Article
Chemistry, Physical
Randy Jalem, Bo Gao, Hong-Kang Tian, Yoshitaka Tateyama
Summary: The study reveals that Na3SbS4 may undergo interface atomic rearrangement, sulfur migration, and material decomposition under specific conditions. Kinetic modeling indicates that the interface could lead to dendrite growth. By controlling the Na vacancy concentration and halide doping, the conductivity of Na3SbS4 can be optimized.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Materials Science, Multidisciplinary
Ryo Kobayashi, Koki Nakano, Masanobu Nakayama
Summary: This study proposes a method using non-equilibrium molecular dynamics to investigate the ion flux at grain boundaries and explains the atomistic origin of grain boundary resistance in NASICON-type solid-state electrolytes. It demonstrates that the resistance is caused by deep Li-ion traps and high-energy Li-ion migration paths in specific regions within grains and across grain boundaries. This research provides important insights for the design and performance improvement of high-performance rechargeable batteries.
Article
Chemistry, Multidisciplinary
Seong-Hoon Jang, Yoshitaka Tateyama, Randy Jalem
Summary: By using data-driven techniques and molecular dynamics sampling workflow, researchers have identified new solid electrolyte candidates for solid-state batteries in inorganic sodium-based sulfides. They have also suggested several solid-solution series with high sodium-ion conductivity and revealed the structural features and dopant properties that result in high sodium-ion diffusivity.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
F. A. Vasquez, N. C. Rosero-Navarro, R. Jalem, A. Miura, Y. Goto, Y. Tateyama, J. A. Calderon, K. Tadanaga
Summary: In this study, a simple and practical method to prepare LFP/C-coated LMNO using microwave irradiation was proposed. The coating significantly improved the crystallographic structure and chemical stability of LMNO, and showed better electrochemical performance in lithium-ion batteries.
APPLIED MATERIALS TODAY
(2023)
Article
Chemistry, Physical
Huu Duc Luong, Chenchao Xu, Randy Jalem, Yoshitaka Tateyama
Summary: This study investigates the electronic and ionic conductivities of Li-x(Co, Ni)O-2 layered oxides using Boltzmann transport theory and molecular dynamics at the ab initio level. The calculated results successfully demonstrate the electronic conductivities quantitatively and suggest a microscopic origin of the electronic difference between LixCoO2 and LixNiO2. The ratio and product of the electronic and ionic conductivities are proposed as descriptors for evaluating the battery positive-electrode performance.
JOURNAL OF POWER SOURCES
(2023)
Article
Chemistry, Physical
Seong-Hoon Jang, Randy Jalem, Yoshitaka Tateyama
Summary: In this study, a quick high-throughput sampling application was developed for the site arrangements of ionic solid solutions. By using massively parallel processing, the program updates only the modified parts of the energy and can exhaustively estimate the Coulombic energy of different site arrangements. The computational cost is significantly reduced compared to existing methods, and the algorithm shows positive correlations with density functional theory calculations, indicating the identification of (meta)stable samples.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Masahito Ikeda, Randy Jalem, Gen Hasegawa, Naoaki Kuwata, Qiumin Liu, Takafumi Yamamoto, Kei Shigematsu, Yoshitaka Tateyama, Masaki Azuma
Summary: A new LISICON-type solid-state electrolyte in Li3BO3-Li3PO4-Li2SO4 ternary system was theoretically investigated and predicted to have high Li-ion conductivity. The experimental results, however, showed a lower conductivity, possibly due to structural differences.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Randy Jalem, Yoshitaka Tateyama, Kazunori Takada, Seong-Hoon Jang
Summary: This study used high-throughput computational methods and artificial intelligence techniques to discover 24 candidate solid electrolytes for all-solid-state Li+-ion batteries. These compounds have high synthesizability and excellent properties. The study also explored possible solid-state synthesis routes and proposed an effective calculation methodology for large-scale material screening.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Bo Gao, Randy Jalem, Yoshitaka Tateyama
Summary: This study investigates the atomic-scale impact of dopants at the grain boundary (GB) of the garnet-type Li7La3Zr2O12 (LLZO) solid electrolyte (SE). The results show that different dopants have different segregation tendencies and can affect the Li-ion conductivity and network structure. Furthermore, electronic state calculations reveal the alleviating effect of dopants on dendrite formation along LLZO GBs.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)