Article
Chemistry, Multidisciplinary
Ruizhi Cui, Changwei Peng, Guoliang Nie, Shihua Sang, Hongbao Ren, Wu Li
Summary: The phase equilibrium relationships of the ternary system LiBr-CaBr2-H2O at 298.15 K were studied, and the phase diagrams of quaternary and quinary systems were obtained. These results provide a foundation for further research on the multitemperature phase equilibria and thermodynamic properties of lithium and bromine containing high-component brine system.
FRONTIERS IN CHEMISTRY
(2023)
Article
Engineering, Chemical
Christian F. Breitkreuz, Jakob Burger, Hans Hasse
Summary: Solid precipitation from aqueous formaldehyde solutions is a major technical problem that is difficult to predict and mitigate. This study developed a new method to measure the solid-liquid equilibria and kinetics of solid formation in formaldehyde-containing systems, obtaining reliable data and proposing a physico-chemical model to explain the phenomena.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
Basanta Saikia, Andreas Seidel-Morgenstern, Heike Lorenz
Summary: The study demonstrates the application of a mechanochemical approach to reveal new polymorphs and an amorphous form, pointing out the advantage of this method in polymorph screening. It also contributes to reinvestigating the solid-state behavior of the chiral praziquantel system, including the melt phase diagram and the role of experimental conditions on its phase behavior.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Thermodynamics
Shijue Wang, Ju Xiao, Fei Yuan, Long Li, Yafei Guo, Yingchun Xie, Tianlong Deng
Summary: The phase equilibrium and physicochemical properties of the ternary system (NaNO3 + CsNO3 + H2O) at 338.15 K were experimentally determined, with a phase diagram and composition diagram established for the first time. A cycle separation process was evolved based on the phase diagrams, enabling effective recovery of cesium nitrate from the eluent solution containing sodium nitrate.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2022)
Article
Materials Science, Multidisciplinary
Aiden M. Ross, Long-Qing Chen
Summary: A thermodynamic model was developed for the Pb1-xSrxTiO3 solid solution system, considering both polarization and octahedral tilt, which successfully explained experimentally observed dielectric anomalies and constructed a comprehensive temperature-composition Pb1-xSrxTiO3 phase diagram.
Article
Materials Science, Ceramics
Min Chen, Xingbang Wan, Pekka Taskinen, Dmitry Sukhomlinov, Junjie Shi, Radoslaw Michallik, Ari Jokilaakso
Summary: The equilibrium phase relations of the MgO-CaO-TiO2 system were investigated using high-temperature isothermal equilibration and rapid quenching technique. The results deviate significantly from previous observations and predictions by MTDATA and FactSage, especially in the perovskite primary phase field.
CERAMICS INTERNATIONAL
(2022)
Article
Engineering, Chemical
Xingjuan Liang, Dehua Xu, Zhengjuan Yan, Jingxu Yang, Xinlong Wang, Zhiye Zhang, Jingli Wu, Honggang Zhen
Summary: Based on the dynamic method, a quaternary system of ammonium polyphosphate (APP)-urea ammonium nitrate (UAN, CO(NH2)2-NH4NO3)-potassium chloride (KCl)-H2O and its subsystems were systematically investigated. The results showed that the system has multiple solid phase crystallization regions, which can optimize the production and transportation of liquid fertilizers.
CHINESE JOURNAL OF CHEMICAL ENGINEERING
(2023)
Article
Thermodynamics
Yulong Zhang, Yaxian Hou, Yun Li, Hongfei Guo, Xiuwu Liu, Jilin Cao
Summary: The solubilities of the NH4Cl-NH4Br-H2O and NH4Cl-NH4Br-CH3OH ternary systems at 298.15 K were studied, and their phase diagrams were depicted. The phase diagrams showed two similar systems with different solid solution types. The solubilities of the NH4Cl-NH4Br-H2O system were evaluated and showed good agreement with the measured values.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2023)
Article
Engineering, Chemical
Hideki Kanda, Takeshi Hiramatsu, Wahyudiono, Motonobu Goto
Summary: Molecular dynamics simulations were used to study the coexistence of solids and vapors of Lennard-Jones methane in cylindrical carbon nanopores. The results showed significantly lower pressure shifts in condensates in pores compared to the bulk phase. The thermodynamic model successfully predicted the simulation results without introducing tunable parameters, demonstrating the validity of the concept.
CHEMICAL ENGINEERING SCIENCE
(2022)
Review
Materials Science, Ceramics
Elmira Moosavi-Khoonsari, Jesus Alejandro Arias-Hernandez, Sun Yong Kwon
Summary: Knowledge of thermodynamics and phase equilibria of oxidic materials is critical for advancements in ceramics and glass. Computational thermodynamics has made it possible to predict phase diagrams and chemical reactions, but challenges remain due to unidentified thermodynamic properties of many oxides. Developing a universal model for estimating oxide properties with reliable extrapolation capacity is key. Atomistic models are insufficient, while group contribution-based methods, like the polyhedron model, show potential but need improvements. This paper presents the background and current state of the polyhedron model, discussing its strengths, weaknesses, and the potential for developing an improved version using artificial intelligence.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Geochemistry & Geophysics
Yinian Zhu, Xiaoling Yu, Shufen Pan, Peijie Nong, Qiqi Kong, Xingxing Wang, Lihao Zhang, Shen Tan, Zongqiang Zhu
Summary: A series of smithsonite-rhodochrosite solid solutions were studied for their dissolution process in aqueous solutions under different conditions, showing that the dissolution rate is related to the X-Mn content of the dissolution products.
Article
Materials Science, Multidisciplinary
B. H. Bernhard
Summary: The phase diagram of the Kondo lattice model is investigated, showing the coexistence of ferromagnetism and Kondo effect in the ferromagnetic region with an external magnetic field. The combined effect of temperature and pressure results in a unique phase diagram with a tricritical point and a ferromagnetic quantum critical end point in the FM+K phase. Additionally, the evolution of the spin-selective Kondo insulator phase introduces another critical end point within the coexistence region. These results correspond to the experimental phase diagram of heavy-fermion compounds, particularly the ferromagnetic superconductor UG(e2).
Article
Materials Science, Multidisciplinary
Mikko Iljana, Eetu-Pekka Heikkinen, Timo Fabritius
Summary: This study used computational thermodynamic software to analyze the softening behavior of blast furnace pellets, identifying practical methods for postponing liquid formation at high temperatures and investigating the effects of main slag-forming components on liquid formation.
Article
Chemistry, Physical
Qinyan Wei, Liang Zhu, Yajuan Ma, Gang Xu, Wenli Zhao, Xiaoyu Zhao, Yanfei Wang
Summary: This study investigates the thermodynamic properties of hydroxylamine sulfate (HAS) in binary mixed solvents of water-ethanol. The experimental results show that liquid-liquid phase separation occurs within a certain temperature range and the solubility of HAS is influenced by the mass fraction of water and temperature in the mixed solvent. Various models were used to correlate the experimental solubility, and the Apelblat model showed the best agreement. Ternary phase diagrams were constructed to study the phase equilibrium, and the influence of temperature on the phase zone was observed in the water-ethanol-HAS system. The nucleation process of oiling-out crystallization of HAS follows a two-step mechanism.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Materials Science, Ceramics
Peide Luo, Xiang Wu, Wenhui Xiao, Fan Zhang, Yao Wang, Dandan Huang, Yong Du
Summary: The phase relations in the ZrO2-Ta2O5-Nb2O5 system were experimentally investigated and thermodynamically modeled. It was found that Ta2O5 and Nb2O5 phases substantially extend into the ternary system, forming a continuous solid solution. Despite initial difficulties in reproducing experimental results, the introduction of ternary mixing parameters allowed for improved thermodynamic descriptions and successful validation of the data.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
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
Materials Science, Multidisciplinary
Susumu Imashuku
Summary: The study demonstrates the possibility of distinguishing MgO center dot Al2O3 spinel particles and layer in MgO refractory for aluminum deoxidation process of stainless steel based on their luminescence colors in cathodoluminescence and X-ray excited optical luminescence images. The images can be acquired quickly within 2 seconds and 1 minute. Surface examination aids in precise identification, and XEOL imaging shows promise for nondestructive onsite evaluation of the MgO refractory.
METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE
(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
Metallurgy & Metallurgical Engineering
Susumu Imashuku, Kazuaki Wagatsuma
Summary: This study proposes a method to correct the overestimated area of free lime in steelmaking slag by investigating the grain-boundary microstructures and using scanning transmission electron microscope observation. The actual thickness of free lime was found to be approximately 20 times smaller than the evaluation done via cathodoluminescence imaging. By assuming an overall thickness of 250 nm, the corrected area fractions decreased by 60%-80%. This method can determine the volume fraction of free lime in steelmaking slag more precisely, which helps prevent road expansion in the reuse of steelmaking slag.
ISIJ INTERNATIONAL
(2022)
Review
Metallurgy & Metallurgical Engineering
Susumu Imashuku, Kazuaki Wagatsuma
Summary: This paper reviews three emission spectrometric methods that can be used for inclusion analysis in steel materials, providing information on the number, size, distribution, and chemical composition of inclusion particles. Cathodoluminescence (CL), X-ray-excited optical luminescence (XEOL), and beam-scanning laser-induced breakdown spectrometry (LIBS) are employed for the imaging measurement of the inclusions. Alumina inclusions are evaluated as a typical specimen to compare their analytical performance. The ease of handling and rapid response are significant features for on-site/in-line analysis in steel production.
ISIJ INTERNATIONAL
(2022)
Article
Metallurgy & Metallurgical Engineering
Susumu Imashuku, Kazuaki Wagatsuma
Summary: The removal of Al2O3 and MgO·Al2O3 spinel inclusions is critical in stainless steel production. Understanding their formation mechanism is important for their removal, which can be facilitated through the use of novel analytical methods like cathodoluminescence imaging to distinguish between different types of inclusions. This method provides a better understanding of the composition and distribution of these inclusions in stainless steels.
ISIJ INTERNATIONAL
(2022)
Article
Materials Science, Ceramics
Susumu Imashuku
Summary: Identifying low-melting CaO-MgO-SiO2 phases is crucial for MgO-C refractories used in the steelmaking process as they accelerate the corrosion of the refractories. This study proposes the use of cathodoluminescence (CL) imaging for the rapid identification of these phases at the reaction interface between MgO-based refractory and steelmaking slag.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
Susumu Imashuku, Kazuaki Wagatsuma
Summary: This paper presents a method for rapidly identifying and determining the f-MgO content in industrial steelmaking slag using a scanning microscopy-cathodoluminescence (SEM-CL) instrument. The proposed method distinguishes f-MgO from other minerals by observing the colors and contrast of images, and determines the f-MgO content based on the identified areas.
METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE
(2022)
Article
Spectroscopy
Susumu Imashuku, Haruka Narita, Kazuaki Wagatsuma
Summary: This study explored the use of optical emission spectroscopy for in situ elemental analysis of films and proposed a method for selecting emission lines to determine film composition. The results showed that the conventional method did not yield the highest R-2 value, while selecting the intensity ratio of Cu I lines to Zn I lines with high R-2 values could determine the composition of the deposited films in real time.
SPECTROCHIMICA ACTA PART B-ATOMIC SPECTROSCOPY
(2022)
Article
Metallurgy & Metallurgical Engineering
Susumu Imashuku, Michihisa Fukumoto, Kano Nakajima, Shigeru Suzuki
Summary: This study investigated the formation of structural isomers of alumina (Al2O3) on the surfaces of Fe-Cr-Al alloys using various techniques. Different phases of Al2O3 were formed at different annealing temperatures, and the properties of Al2O3 were studied using CL and XPS techniques.
ISIJ INTERNATIONAL
(2022)
Article
Spectroscopy
Susumu Imashuku
Summary: This study presents a method of using cathodoluminescence (CL) imaging to identify and estimate the rough content of bastnaesite in mineral ores. By analyzing CL images and spectra emitted by minerals, the author found that bastnaesite can be identified by detecting specific luminescence colors and areas in the images. This approach can greatly reduce the time required to explore mines with potential REE reserves.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(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
Engineering, Electrical & Electronic
Susumu Imashuku
Summary: The composition of Cu-Zn films can be determined by measuring the emission line intensities of Cu and Zn during sputter deposition. A new method was developed to extend the applicability of this method to a wider range of film compositions and different chamber pressures. By evaluating the linearity between the emission intensity ratio of Ni/Cu lines and the atomic ratio of Ni/Cu in the films, the composition of Ni-Cu films can be accurately determined regardless of the chamber pressure.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B
(2023)
Article
Chemistry, Analytical
Susumu Imashuku, Takumi Kamimura, Tetsu Ichitsubo, Kazuaki Wagatsuma
Summary: In this study, a method for measuring three-dimensional hydrogen distribution in a Ni-MH battery cathode using LIBS was presented. The hydrogen distribution was converted to a state-of-charge distribution to interpret the reaction distribution in the cathode. The results showed that the method can help understand the deterioration mechanism of the Ni-MH battery and improve its cycle life and capacity.
Article
Nanoscience & Nanotechnology
Susumu Imashuku, Takumi Kamimura, Tomoya Kawaguchi, Tetsu Ichitsubo
Summary: For the development and maintenance of materials and infra-structures that enable the realization of hydrogen society, an analytical technique capable of determining hydrogen distribu-tion is highly desirable. Recently, we have developed a method using laser-induced breakdown spectroscopy (LIBS) for the quantitative determination of the three-dimensional hydrogen distribution; however, the validity of the method was not completely confirmed. Herein, we demonstrate the validity of the hydrogen mapping method using LIBS by comparing the hydrogen mapping and a surface photographic image of an electrodeposited Ni(OH)(2) cathode that was subjected to charge-discharge reaction cycles.
E-JOURNAL OF SURFACE SCIENCE AND NANOTECHNOLOGY
(2022)
