Article
Chemistry, Physical
Joakim Brorsson, Anders E. C. Palmqvist, Paul Erhart
Summary: The study demonstrates that pseudobinary Ba8AlxGayGe46-x-y clathrates undergo order-disorder transitions with varying temperatures, with Ga-containing systems exhibiting lower transition temperatures than Al-containing systems. Experimental Al and Ga site occupation factors show partial agreement with simulated results, while the challenges in synthesizing Ba8AlxGe46-x and Ba8AlxSi46-x samples near the stoichiometric 16:30 composition ratio are explained.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
Xiaoyong Jiao, Wantang Fu, Wei Shao, Xiongwei Zhu, Yefei Zhou, Xiaolei Xing, Zirong Wang, Qingxiang Yang
Summary: The paper calculated the interface properties and interfacial interaction between gamma-Fe and La2O3, and found that La2O3 can effectively inhibit the growth of gamma-Fe boundaries and refine the austenite grains. Three different interface models were analyzed, showing a negative ideal interface adhesion work for all three interfaces. The interfacial chemical bonds mainly consist of ionic bonds and metallic bonds, with Fe-La-OT interface exhibiting the strongest chemical bond polarity.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
M. S. Al-Buriahi, I. O. Olarinoye, B. Alshahrani, Ateyyah M. Al-Baradi, Chalermpon Mutuwong, Halil Arslan
Summary: This study investigates the influence of La2O3 addition on the optical and photon shielding properties of glasses, demonstrating that the linear attenuation coefficient and radiation protection efficiency of the glasses increase with higher La2O3 content. The glasses exhibit superior photon absorption capacity compared to contemporary shields, making them potential candidates for photon shielding applications.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2021)
Article
Chemistry, Physical
Adib J. Samin
Summary: The oxidation thermodynamics of Ti-Nb alloys were studied using Density Functional Theory (DFT), revealing that the presence of Ti favors the formation of TiO2 and enhances oxidation resistance in the alloys. The study also showed that NbxTi1-xO2 rutile oxides are more stable than NbxTi1-xO, providing valuable insights for high temperature applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
Wenwei Song, Qizhen He, Yuguo Zhuo, Wei Shao, Silong Zhang, Xuejun Ren, Qingxiang Yang
Summary: In this paper, the nucleation interface of La2O3(110)/NbC(110) was analyzed and the mechanism of NbC refined by La2O3 was investigated by first principles. The results show that La2O3 can be used as an effective heterogeneous nucleus to refine NbC.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Meera Keskar, Geeta Patkare, Muhammed Shafeeq, R. A. Phatak, S. Kannan
Summary: In this study, the sub solidus phase relations in the pseudo ternary SrO-La2O3-P2O5 system at 1523 K were experimentally determined. The formation of phases at this temperature was confirmed through synthesis and analysis of ternary and quaternary compounds. The phase diagram of the SrO-La2O3-P2O5 system was constructed, and the thermal expansion behavior and heat capacities of the compounds were investigated.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Mechanics
Sergey G. Chefranov
Summary: An alternative method to the complete form of the Mie-Gruneisen equation of state is proposed, which is based on the first law of thermodynamics and a new form of the virial theorem. The new form of the virial theorem allows for a variable power-law exponent of the particles interaction potential and is a generalization of the similarity method. In this new equation of state, the internal potential energy is described as a solution of a nonlinear Riemann-Hopf type equation.
Article
Chemistry, Inorganic & Nuclear
P. Meejitpaisan, Ramachari Doddoji, N. Luewarasirikul, H. J. Kim, S. Kothan, J. Kaewkhao
Summary: The novelty of this research lies in the preparation of phosphate glasses doped with 1 mol% Eu2O3 and incorporating 10 mol% CaO or CaF2, focusing on their structural and optical features, as well as their influence on scintillation spectral response. Replacing CaO (OE glass) with CaF2 (FE glass) leads to changes in density, molar volume, and O-H group bands in the IR spectral range. The optical absorption of the glasses shows various peaks in the UV-Visible and NIR ranges, and the phonon energies are consistent with the excitation spectra of Eu3+ ions. The emission spectra reveal the surrounding environment of Eu3+ ions and the highest red-emitting transition under UV light and X-ray radiations.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Biochemistry & Molecular Biology
Esteban A. A. Marques, Stefan De Gendt, Geoffrey Pourtois, Michiel J. J. van Setten
Summary: The availability of thermochemical properties is important for predicting the equilibrium compositions of chemical reactions. Thermochemistry calculated from first-principles methods like DFT can be used for new processes. In this study, 117 molecules were used to construct 2648 reactions and benchmarked against DFT for different functionals and basis sets. The results show that DFT can accurately predict equilibrium compositions without temperature dependence below 1000 K and demonstrate correct qualitative behavior for temperature-dependent compositions.
Article
Astronomy & Astrophysics
Juan Garcia-Bellido, Llorenc Espinosa-Portales
Summary: The theory of general relativistic entropic acceleration suggests that cosmic acceleration can be explained without the need for a cosmological constant, by considering the growth of entropy associated with the causal horizon of the universe. It may potentially solve issues in cosmology such as the so-called Hubble tension.
PHYSICS OF THE DARK UNIVERSE
(2021)
Article
Materials Science, Ceramics
Alberto Lopez-Grande, Rajesh Dagupati, Pedro Galan del Sastre, Francisco Munoz
Summary: This study investigated the ionic conductivity and structure of lithium phosphate glasses by employing thermodynamic approaches and models such as the associated solutions model, weak electrolyte model, and Anderson and Stuart model. Results showed that these models could accurately predict experimental data, indicating their usefulness in understanding the properties of glasses.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Biology
Yaojun Zhang, Bin Xu, Benjamin G. Weiner, Yigal Meir, Ned S. Wingreen
Summary: This study investigates non-membrane-bound compartments formed via liquid-liquid phase separation in cells, focusing on the impact of polymer valence, stoichiometry, and binding strength on phase separation. The discovery of the "magic-ratio effect" and development of an analytical dimer-gel theory provide new insights into controlling the phase diagrams of biomolecular condensates.
Article
Materials Science, Ceramics
Amani Alalawi, Canel Eke, Nujud Jamaan Alzahrani, Sultan Alomairy, Omar Alsalmi, Chahkrit Sriwunkum, Z. A. Alrowaili, M. S. Al-Buriahi
Summary: This research explores the potential application of the TLP-system in nuclear radiation shielding. Through simulation and calculation, it is found that the TLP-system has different shielding efficiency against radiation of different energy, and the content of Tb2O3 also affects the shielding efficiency.
JOURNAL OF THE AUSTRALIAN CERAMIC SOCIETY
(2022)
Article
Chemistry, Physical
Matic Poberznik, Gabriela Herrero-Saboya, Darko Makovec, Darja Lisjak, Layla Martin-Samos
Summary: Barium hexaferrite (BHF) is a ferrimagnet that grows as platelets at the nanoscale, showing uniaxial magnetic anisotropy. The surface morphology of BHF nanoplatelets varies depending on the preparation conditions. Using ab initio thermodynamics, we found that the most stable surface terminations of BHF are the hydroxylated oxygen-terminated surfaces (12k-O) under Ba-poor and low pH conditions, and the hydroxylated 2b surface under high pH and Ba-rich conditions.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Inorganic & Nuclear
Liying Yang, Tingyu Liu, Jinsong Jiang, Wenqi Song
Summary: The stability of native point defects in Li2O has been investigated taking into account the vibration entropy. The study found that crystal defects can increase the electrical conductivity. Through calculations, defect formation energies, such as vacancies, interstitials, and antisites, were obtained, along with the relationship between defect formation energy and Fermi level, oxygen partial pressure, and temperature. The results suggest that most donors and acceptors exist at deep defect transition levels. The study aims to provide insight for adjusting the main type of defects and guidance for the production and application of lithium oxide.
JOURNAL OF SOLID STATE CHEMISTRY
(2023)
Correction
Electrochemistry
Yusuke Okumura, Yoshitaro Nose, Junichi Katayama, Tetsuya Uda
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2021)
Article
Energy & Fuels
Taro Kuwano, Ryoji Katsube, Kenji Kazumi, Yoshitaro Nose
Summary: The study revealed that the formation of Cu3P at the interface between Cu and ZnSnP2 helps to enhance the current density in ZnSnP2 solar cells, prevents roll-over of J-V curves, and achieves the highest efficiency of 3.87%. It is concluded that Cu3P is a promising back buffer material for ZnSnP2 solar cells due to its alignment with ZnSnP2 in terms of band and lattice structures.
SOLAR ENERGY MATERIALS AND SOLAR CELLS
(2021)
Correction
Nanoscience & Nanotechnology
Nobuhiro Tsuji, Shigenobu Ogata, Haruyuki Inui, Isao Tanaka, Kyosuke Kishida, Si Gao, Wenqi Mao, Yu Bai, Ruixiao Zheng, Jun-Ping Du
SCRIPTA MATERIALIA
(2021)
Article
Materials Science, Ceramics
Hiroyuki Hayashi, Keita Kouzai, Yuta Morimitsu, Isao Tanaka
Summary: Despite extensive research, accurately predicting successful synthesis conditions for new pseudo-binary oxides remains a challenge. This study introduces a synthesis-condition recommender system to efficiently explore a wide chemistry space and successfully discovered two yet-to-be-found pseudo-binary oxides through systematic synthesis experiments.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Nanoscience & Nanotechnology
Kunihiko Shizume, Naoyuki Hatada, Kazuaki Toyoura, Hirotaka Tai, Tetsuya Uda
Summary: beta-La-2(SO4)(3) is a microporous inorganic crystal capable of accommodating various hydrogen compound molecules, with NH3, H2O, and HF being energetically stable in the crystal. The insertion of NH3 proceeds in two steps, differing from the single step insertion of H2O.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Physics, Applied
Taro Kuwano, Ryoji Katsube, Steve Johnston, Adele C. Tamboli, Yoshitaro Nose
Summary: ZnSnP2, an emerging inorganic material for solar cells, was characterized using DLTS and PL, revealing shallow acceptor- and donor-like traps, as well as a deep level trap. These traps may result from defects in the material, leading to a shorter minority carrier lifetime.
JAPANESE JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Physical
Issei Suzuki, Zexin Lin, Sakiko Kawanishi, Kiyohisa Tanaka, Yoshitaro Nose, Takahisa Omata, Shin-Ichiro Tanaka
Summary: Valence band dispersions of single-crystalline SnS1-xSex solid solutions were observed using ARPES, and the hole effective masses were directly evaluated. It was found that the hole effective masses decrease slightly with increasing Se content in the low Se composition range, but sharply in the high Se composition range.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Shunsuke Uchiyama, Ryosuke Sato, Ryoji Katsube, Muhammad Monirul Islam, Hideaki Adachi, Takeaki Sakurai, Yoshitaro Nose, Yasuaki Ishikawa
Summary: Iron pyrite, as an earth-abundant and low-cost photovoltaic material, shows limited conversion efficiency in solar cells. Optical and electrical characteristics of iron pyrite single crystals were evaluated, revealing the influence of an oxide layer on the surface and the presence of indirect and direct transitions. The high defect density and disordered phase in iron pyrite bulk lead to a hopping conduction mechanism.
Article
Materials Science, Ceramics
Ximu Chen, Kazuaki Toyoura, Naoyuki Hatada, Tetsuya Uda
Summary: In this study, the proton conduction mechanism in sodium tantalite with an orthorhombic perovskite structure was investigated using first-principles calculations. It was found that the tilting structure of the crystal led to interoctahedral hopping, which accelerated proton migration. Additionally, the calculated proton conductivity agreed well with the experimental results after considering the effect of dopants.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Materials Science, Ceramics
Hiroyuki Hayashi, Yuta Morimitsu, Ikko Tatsumi, Isao Tanaka
Summary: This study demonstrates the use of coordination polymers (CPs) as precursors for simple and complex oxide synthesis. By investigating the conditions for different metal ion solutions, CPs were obtained as precursors for simple oxides. Experiments were then conducted to successfully prepare precursors for 10 complex oxides, including three that could not be synthesized using traditional methods.
INTERNATIONAL JOURNAL OF APPLIED CERAMIC TECHNOLOGY
(2022)
Review
Chemistry, Physical
Hiroyuki Hayashi, Atsuto Seko, Isao Tanaka
Summary: A recommender system based on experimental databases is crucial for the discovery of inorganic compounds. This review examines different methods used in the discovery of unknown compounds and demonstrates their effectiveness. By using compositional descriptors or tensor decomposition techniques, predictive performance can be improved, leading to successful synthesis of previously unknown compounds.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Thermodynamics
Shinji Ueyama, Naoyuki Hatada, Tetsuya Uda
Summary: This study measured the equilibrium chlorine partial pressure over CuCl(s) and CuCl2(s) and obtained accurate thermodynamic quantities of copper-chlorine compounds.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2023)
Article
Physics, Applied
Isshin Sumiyoshi, Yoshitaro Nose
Summary: We investigated the minority carrier lifetime and behavior of lattice defects in ZnSnP2 bulk crystals and found that an electron trap with a short time constant contributes to the short carrier lifetime. The recombination through this trap is nonradiative, resulting in lower current density in ZnSnP2 solar cells. By preparing crystals under conditions with higher chemical potential of Zn, we achieved an enhancement of carrier lifetime and demonstrated an improvement in current density in ZnSnP2 solar cells.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Kohei Shinohara, Atsushi Togo, Isao Tanaka
Summary: This paper presents an algorithm for computational crystallography of magnetic materials. It includes the determination of magnetic symmetry operations, identification of magnetic space-group types, transformation to specific settings, and symmetrization of magnetic crystal structures using projection operators.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2023)
Article
Materials Science, Multidisciplinary
Yoshinobu Adachi, Naoyuki Hatada, Masaki Kato, Ken Hirota, Tetsuya Uda
Summary: LaNi1-xFexO3 solid solutions exhibit an increasing electrical conductivity with higher Ni content, making them suitable for cathode materials in solid oxide fuel cells; LaNiO3 is considered to have the highest electrical conductivity among precious-metal-free oxides in high-temperature oxidizing atmospheres, indicating wider potential applications.
MATERIALS ADVANCES
(2021)