Article
Spectroscopy
Eduardo O. Gomes, Benjamin J. A. Moulton, Thiago R. Cunha, Lourdes Gracia, Paulo S. Pizani, Juan Andres
Summary: The vibrational properties of sanbornite and Ba5Si8O21 were analyzed through theoretical and experimental approaches, showing strong correlations with Si-O bond length and potential for tracking in situ reactions using Raman spectroscopy.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Multidisciplinary Sciences
Alexandra Yu. Ledneva, Mariia N. Ivanova, Pavel A. Poltarak, Spartak S. Yarovoy, Boris A. Kolesov, Vladimir E. Fedorov, Nikolay G. Naumov
Summary: A series of rhenium compounds with octahedral cluster core and molecular and polymeric structures were synthesized. The analysis of their vibrational spectra revealed that the composition and symmetry of the cluster core affected the main characteristic bands in both ionic and polymeric compounds.
Article
Materials Science, Ceramics
Alex C. Hannon, Shuchi Vaishnav, Oliver L. G. Alderman, Paul A. Bingham
Summary: Modeling the first oxygen-oxygen peak in a glass can provide structural information about other correlations, such as the calculation of O-O coordination number from network theory and the determination of Na-O bond length distribution in a sodium silicate glass. The study also shows that sodium ions in the glass are bonded primarily to non-bridging oxygens (NBOs) and have a more widely distributed Na-O bond lengths compared to sodium silicate crystal structures.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Spectroscopy
Janos Mink, Lena Staiger, Maximilian Muhr, Christian Gemel, Markus Drees, Laszlo Hajba, Judith Mihaly, Csaba Nemeth, Boris Lokshin, Karina Hemmer, Max Schutz, Mirza Cokoja, Roland A. Fischer
Summary: Through Raman and infrared spectroscopy and theoretical calculations, the structure-function relationship of two new intermetallic Ni/Ga clusters has been investigated. Cluster 1B exhibited stronger metal-ligand bonding and higher hydrogen or deuterium uptake ability compared to cluster 1A, supporting its higher hydrogenation activity.
JOURNAL OF RAMAN SPECTROSCOPY
(2021)
Article
Green & Sustainable Science & Technology
Gabriela E. Mijangos, Cristina Cuautli, Issis C. Romero-Ibarra, Jorge Vazquez-Arenas, Carlos E. Santolalla-Vargas, Victor Santes, Adrian A. Castaneda-Galvan, Heriberto Pfeiffer
Summary: This study analyzes the influence of sodium and lithium content in the metasilicate crystal structure on the heterogeneous transesterification reaction for biodiesel production. The results show that sodium metasilicate possesses better stability and reutilization capacity compared to lithium metasilicate. DFT calculations reveal significant differences between these two catalysts.
Article
Biochemistry & Molecular Biology
Lei Yang, Wen-Lang Liu, Qi-Jun Liu, Fu-Sheng Liu, Zheng-Tang Liu, Wei Zheng
Summary: In this paper, the mechanism of chemical bond breakage of TKX-50 under pressure was determined using Raman spectroscopy relative intensity analysis based on first-principles density-functional theory (DFT). The results show that TKX-50 is dominated by N-H bond breaking and followed by H-O bond breaking in the initial reaction stage. These reactions lead to the reorganization and structural changes within the molecule, which eventually lead to the decomposition of TKX-50.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Materials Science, Ceramics
Joon Sung Choi, Tae Jun Park, Dong Joon Min
Summary: The study explores the effects of basicity and amphoteric oxides on the structure-property relationships of CaO-SiO2 based slags, revealing correlations with slag structure index, Q(n) species proportions, and viscosity. Changes in the flow unit and activation energy of slags were observed with increasing amphoteric oxide content, impacting the stability and polymeric units of the melt. Ultimately, the physical-property-structure relationship was found to be closely related to the solid primary phase on the phase diagram.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Chemistry, Physical
Valeria Butera, Hermann Detz
Summary: Obtaining chemicals and fuels from the reduction of CO2 is a promising strategy to mitigate greenhouse gas emissions. GaN semiconductors with transition metal nanoparticles can enhance the efficiency and selectivity of CO2 reduction. The presence of nanoparticles improves light absorption and catalytic activity.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Evgenii M. M. Roginskii, Raghvender Raghvender, Olivier Noguera, Philippe Thomas, Olivier Masson, Assil Bouzid
Summary: A computational technique combining density functional theory and finite difference method is proposed to calculate the Raman spectra of large models of oxide glasses. The computed spectra of amorphous TeO2 show excellent agreement with experimental data. Results suggest that the observed strong peak in the low-frequency range corresponds to the Boson peak attributed to collective vibrations of nanoclusters formed by glass structural units. Factors influencing the Boson peak intensity are identified including the intensity of low-frequency peak in TeO2 vibrational density of states and the low-frequency vibrational state occupancy following Bose-Einstein statistics.
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
(2023)
Article
Chemistry, Physical
Poonam Rani, Krishna S. Kumar, Anil D. Pathak, Chandra S. Sharma
Summary: By coating micro-glass fiber with glucose-derived carbon to form an interlayer and using carbon to improve battery performance, researchers have successfully enhanced the electrochemical performance of lithium-sulfur batteries.
ACS APPLIED ENERGY MATERIALS
(2021)
Article
Spectroscopy
Suosuo An, Shuang Meng, Jiadan Xue, Huigang Wang, Xuming Zheng, Yanying Zhao
Summary: This paper investigates the photophysical and photochemical reactions of 1,2,4-triazole-3-thione in solid, protic, and aprotic solvents, confirming the structures of microsolvation clusters and identifying the intermolecular hydrogen bonding effects through a combination of experimental and computational methods. The results show significant spectrum shifts in Raman and absorption spectra of 3TT in different solvents, indicating the importance of hydrogen bonding interactions in the photophysical and photochemical processes.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Materials Science, Ceramics
Hongshen Liu, Huseyin Kaya, Yen-Ting Lin, Andrew Ogrinc, Seong H. Kim
Summary: Vibrational spectroscopy is widely used to study the structural aspects of glass networks, but interpretations of spectral features are difficult due to the non-crystalline nature of the glass. Recent advances include theoretical calculations and comparisons with experimental data, as well as suggested empirical relationships for interpreting vibrational spectral features of silica and silicate glasses.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
Subhajit Raut, Somnath Mahapatra, Simanchalo Panigrahi
Summary: The polycrystalline YFe0.9Cr0.1O3 exhibits unusual cluster-glass transitions and weak ferromagnetic state at low temperatures. Raman spectroscopic and X-ray diffraction analyses indicate significant phonon renormalization and spin-phonon interactions in this solid solution. The system displays strong magnetoelastic and spin phonon coupling over a broad thermal regime.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2021)
Article
Geosciences, Multidisciplinary
Tian Liang, Zhao-Wen Zhan, Jennifer Mejia, Yan-Rong Zou, Ping'an Peng
Summary: This study established a series of 3D molecular models of solid bitumen from the Sichuan Basin using solid-state 13C nuclear magnetic resonance (NMR) spectroscopy and density functional theory (DFT), and investigated the stages of hydrocarbon generation of natural solid bitumen through pyrolysis. The relationship between structural parameters and hydrocarbon generation of solid bitumen was established for the first time in this research.
MARINE AND PETROLEUM GEOLOGY
(2021)
Article
Spectroscopy
Ankit Raj, Chihiro Kato, Henryk A. Witek, Hiro-o Hamaguchi
Summary: The article presents a multistep procedure for calibrating the sensitivity of Raman spectrometers, which was tested and proven effective in improving the accuracy of relative Raman intensities. The additional correction derived from Raman spectral intensities appears to be an important novel step towards the standardization of Raman spectroscopy.
JOURNAL OF RAMAN SPECTROSCOPY
(2021)
Article
Materials Science, Ceramics
Liliana Gianni, Helene Renel, Aleksandar Kremenovic, Philippe Colomban
Summary: Representative 'Blue speckled' and 'Brown speckled' wares from Qalhat and Bahla in Oman were analyzed using various techniques. The study revealed differences in composition, firing temperatures, and glaze types and compositions. It is suggested that the wares were locally produced, but the origin of the glazes used in the 'Blue speckled' wares remains uncertain.
BOLETIN DE LA SOCIEDAD ESPANOLA DE CERAMICA Y VIDRIO
(2022)
Article
Spectroscopy
Philippe Colomban, Michele Gironda, Howell G. M. Edwards, Viviane Mesqui
Summary: This study examines the early European porcelains made before the discovery of kaolin in Saxony, Germany. Analysis of blue-and-white artifacts from French national collection revealed different factories of origin and enamel types used. Mobile XRF and Raman instruments proved useful for on-site classification of artifacts.
JOURNAL OF RAMAN SPECTROSCOPY
(2021)
Article
Materials Science, Ceramics
Philippe Colomban, Anh-Tu Ngo, Howell G. M. Edwards, Linda C. Prinsloo, L. Valerie Esterhuizen
Summary: Shards of Blue-and-White Ming porcelain from shipwrecks of Portuguese ships found on the coasts of South Africa, as well as a shard from Mombasa (Kenya), were analyzed using optical microscopy, SEM-EDS, and Raman microspectroscopy. The study revealed differences in the composition of the porcelain body paste and types of glazes used, with blue decoration characteristic of materials rich in manganese.
CERAMICS INTERNATIONAL
(2022)
Editorial Material
Spectroscopy
Philippe Colomban, Howell G. M. Edwards, Wolfgang Kiefer, Laurence A. Nafie
JOURNAL OF RAMAN SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Philippe Colomban, Michele Gironda, Divine Vangu, Burcu Kirmizi, Bing Zhao, Vincent Cochet
Summary: The study of two masterpieces from the Qing Dynasty revealed the technical characteristics and sources of the materials used in their production. The Qianlong ewer used cobalt imported from Europe, while the incense burner utilized Asian cobalt ores, reflecting the exchange of techniques during that period.
Article
Chemistry, Physical
Philippe Colomban
Summary: This study compares the Raman signatures of different colored enamels used in European, Chinese, and Japanese porcelains and enameled metalworks. The results show that Raman microspectroscopy can identify fingerprint spectra of milestone technologies and is a useful tool for detecting copies.
Article
Chemistry, Physical
Philippe Colomban
Summary: A didactic review of vibrational spectroscopy procedures for studying mobile protonic species in solid hydrates, crystals and ceramics is proposed. Representative examples of materials are given, and the advantages of isotopic substitution and dilution measurements are discussed. The vibrational signatures of different proton species and the characterization of protonic species without or with weak vibrational signatures are presented. The presence of a strong incoherent inelastic neutron scattering background appears to be characteristic of proton conductors.
SOLID STATE IONICS
(2023)
Article
Materials Science, Ceramics
Philippe Colomban, Gulsu Simsek Franci, Jacques Burlot, Xavier Gallet, Bing Zhao, Jean-Baptiste Clais
Summary: On-site pXRF analysis is conducted on French collections of decorated porcelains from the Qing Dynasty to identify enamel types, ions and coloring phases, as well as differentiate between Chinese/Asian raw materials and those imported by European missionaries. The study focuses on cobalt-associated elements, impurities in the silicate matrix, and the use of gold or copper nanoparticles. Comparisons are made with previous measurements on Qing imperial porcelains, Cantonese productions, and blue-and-white wares from different museums and collections.
CERAMICS-SWITZERLAND
(2023)
Article
Spectroscopy
Jacques Burlot, Divine Vangu, Ludovic Bellot-Gurlet, Philippe Colomban
Summary: This study analyzes the yellow pigments of enameled objects from 18th century French and Chinese productions and identifies different types of Raman signatures. The combination of spectral decomposition parameters and PCA analysis proves effective in categorizing the pigments.
JOURNAL OF RAMAN SPECTROSCOPY
(2023)
Article
Spectroscopy
Jacques Burlot, Divine Vangu, Ludovic Bellot-Gurlet, Philippe Colomban
Summary: Raman analysis is utilized to study the phases observed in the different colored enamels of French and Chinese objects from the 18th century. The effectiveness of a solid-state spectroscopic approach and a multivariate chemometric approach is compared. The incorporation of spectra from similar phases in the literature is crucial for obtaining quality results. The combination of visual observation and multivariate analysis reveals that different production techniques result in variations in the peaks associated with the main As-O stretching vibration. Arsenic-based opacifiers are detected in the enamelled artifacts, both in French and Chinese objects.
JOURNAL OF RAMAN SPECTROSCOPY
(2023)
Article
Geochemistry & Geophysics
Philippe Colomban, Gulsu Simsek Franci
Summary: Raw materials play a significant role in determining the composition and properties of fired ceramics. Raman analysis was used to characterize the micro- and nanostructures of glazes from various regions, revealing three different types of glazes and identifying specific color compositions. Different pigments and opacifiers were also identified. The results provide insights into the production and connection between different ceramic artifacts.
Article
Humanities, Multidisciplinary
Philippe Colomban, Gulsu Simsek Franci, Michele Gironda, Pauline d'Abrigeon, Anne-Claire Schumacher
Summary: Raman and XRF analyses have shown that it is possible to identify specific phases and elements used in ceramics made with European recipes and ingredients. The study focused on ceramics produced in the Forbidden City during the Qing Dynasty and in Guangzhou, and found that they used the same raw materials. The study also observed some artifacts with anachronistic characteristics that suggest they were produced around 1850.
Article
Chemistry, Physical
Philippe Colomban, Michele Gironda, Gulsu Simsek Franci, Pauline D'Abrigeon
Summary: This study applies non-invasive on-site portable techniques, Raman microscopy, and X-ray fluorescence spectroscopy to analyze imperial bowls and decorated dishes from the Qing Dynasty. The findings reveal variations in coloring agents and glaze compositions, highlighting the uniqueness of each object instead of small-scale production.
Article
Humanities, Multidisciplinary
Gulsu Simsek Franci, Philippe Colomban
Summary: The invention of European hard porcelain, which imitates Chinese porcelain, began with the development of red porcelain technology by Johann Friedrich Bottger in Meissen, Saxony. This study compares the chemical characteristics of European and Chinese red stoneware using on-site characterization techniques. The results show significant differences between Dutch objects and others, and provide a methodology for distinguishing the provenance and authenticity of artifacts.
Article
Humanities, Multidisciplinary
Philippe Colomban, Anh-Tu Ngo, Nicolas Fournery
Summary: Six rare porcelains from the Qing Dynasty were analyzed using non-invasive Raman microspectrometry. The study found that European ingredients and/or recipes were used, indicating China's role as both an importer of European know-how and an exporter of enameled products with imported technologies during the 18th century. Different recipes or raw materials may be the signature of different workshops.
Article
Materials Science, Ceramics
Deniz Bozoglu, Sahin Yakut, Kemal Ulutas, Deniz Deger
Summary: Thin film polyethylene oxide, produced by the thermal evaporation technique, exhibits structural and property differences compared to bulk polyethylene oxide. The dielectric constant of polyethylene oxide thin film is 10 times greater than that of bulk polyethylene oxide. There is consistency among dielectric constants, activation energies, and free volume fractions for both thin film and bulk samples. Polyethylene oxide thin film is observed to be more brittle than bulk polyethylene oxide.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Xiaozhen Fan, Zhuo Wang, Zheng Fang, Huiqun Ye, Jinju Zheng, Jianqiang Zhang, Yanjun Qin, Yao Zhai, Yanlong Miao, Zixiang Zhao, Can Yang, Jiajun He, Zhenghang Wei, Yunzhang Fang
Summary: The microscopic strain evolution and microstructural of FeCuNbSiB amorphous alloy samples were studied under both free and tensile stress annealing conditions. It was found that an amorphous-nanocrystalline structure was developed in both samples after annealing at 813 K, and the size of nanocrystals was limited by the applied stress.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Atsushi Tanaka, Atsuki Saito, Takashi Murata, Ayako Nakata, Tsuyoshi Miyazaki
Summary: Although molecular dynamics (MD) simulation is a powerful tool for investigating the atomic-scale structures of complex materials, its reliable and accurate application to multi-component glass systems faces challenges due to limited force fields (FFs) and the complexity of chemical environments. This study demonstrates the feasibility of efficient and accurate large-scale density functional theory (DFT) calculations for multi-component glass systems. The evaluation of classical FFs based on the results of large-scale DFT calculations reveals low accuracy for non-bridging oxygen atoms, and differences in Si-O-Si angle distribution and electronic structure for X = Mg.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Petr Shvets, Ksenia Maksimova, Aleksandr Goikhman
Summary: In this study, vanadium oxide xerogel samples were successfully synthesized through a liquid phase reaction and the interaction of films with water. The samples were thoroughly analyzed using X-ray diffraction and Raman spectroscopy, revealing the existence of two distinct phases. It was also discovered that previous misinterpretations regarding the high-pressure polymorph structure were due to the formation of a high-temperature phase. These findings highlight the potential for further refining and expanding the current structural models of vanadium oxide xerogel in future research efforts.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Yiran Zhang, Jing Pang, Qingchun Xiang, Dong Yang, Yinglei Ren, Xiaoyu Li, Keqiang Qiu
Summary: The effect of the volume fraction of body-centered cubic (BCC) crystal on the room temperature brittleness of Fe-based amorphous nanocrystalline alloys was investigated. Molecular dynamics simulations were conducted to obtain seven model samples with different embedded BCC nanocrystal contents. The results showed a gradient decrease in the plasticity of the alloys with different nanocrystal contents.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Moustafa Sahnoune Chaouche, Hani K. Al-Mohair, Shavan Askar, Barno Sayfutdinovna Abdullaeva, Naseer Ali Hussien, Ahmed Hussien Alawadi
Summary: In this work, a novel micromechanical data-driven machine learning framework was proposed to characterize material parameters in bulk metallic glasses. The framework utilized nanoindentation simulations with Berkovich and spherical tips to compile a vast collection of data on material behavior in BMGs. The developed machine learning model efficiently predicted critical material properties and highlighted the importance of input feature weight functions.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Louisiane Verger, Vinuyan Ganesaratnam, Virginie Nazabal, Sebastien Chenu, Christophe Calers, David Le Coq, Laurent Calvez, Olivier Hernandez, Xiang-Hua Zhang
Summary: Crystallization in Ga, Sb, and Se glasses was studied, and a correlation between Se content, crystalline phases, and electrical conductivity was observed. The resulting glass-ceramics exhibited significantly higher conductivity compared to other Se-based glass-ceramics.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Seong-Sik Shin, Ga-Yeong Kim, Byeonggwan Lee, Jae-Hwan Yang, Yeon-Su Son, Jung-Hoon Choi, Jae-Young Pyo, Ki Rak Lee, Hwan-Seo Park, Hyun Woo Kang
Summary: In this study, silver tungstate-tellurite glass with different loading of AgI was developed for immobilization of radioactive iodine. The effects of increasing the amount of AgI on the glass matrix were investigated. The leaching properties of all samples were evaluated, and it was found that the release of all elements satisfied the US regulation.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Chunghee Nam
Summary: This study demonstrates the prediction performance of a CNN regression model for the magnetic entropy changes and transition temperatures of bulk metallic glasses with magnetocaloric effects. The model achieved high prediction performance, as measured by the determination coefficient and root mean square error. The results showed good agreement with experimental values and reported results.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
A. Hosny, Y. M. Moustafa, G. El-Damrawi
Summary: In this study, crystalline glass ceramics were obtained directly from glasses using an ion exchange process between lead bromide and oxygen ions. The addition of lead bromide caused significant changes in the glass structure and the formation of specific crystalline phases.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Luana Cristina Feitosa Alves, Jheimison Ferreira Gomes, Natacya Fontes Dantas, Maria Nayane Queiroz, Pablo Nabuco Portes, Francielle Sato, Nilma de Souza Fernandes, Karina Miyuki, Celso Vataru Nakamura, Alysson Steimacher, Franciana Pedrochi
Summary: This study evaluated the influence of CaF2 addition on the bioactivity of the samples. The results showed that the samples exhibited good bioactivity and cytocompatibility, making them suitable for biomedical applications.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
N. Keninger, S. Feller
Summary: The principles of Topological Constraint Theory (TCT) were used to study alkali borate and silicate glass systems. Structural models were developed based on experimental data and used to predict properties of the glass.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Hao Wang, Chengliang Zhao, Chuntao Chang, Shengli Zhu, Zhankui Zhao
Summary: The relationship between the heterogeneous structure and structural relaxation in metallic glasses was explored by investigating the quasielastic and viscoelastic behavior of a Zr55Cu30Ni5Al10 metallic glass. Stress-annealing treatment was used to retain elastic strain energy, and a unique creep recovery phenomenon was observed during the reheating process. The Maxwell model was employed to qualitatively describe the mechanisms of elastic strain energy retention and release.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Sihyung Lee, Giyeol Han, Karuppasamy Pandian Marimuthu, Hyungyil Lee
Summary: This study presents a method for extracting FVM parameters of Zr-based TFMG using MD and FEA, and validates the method through simulation and experiments.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Materials Science, Ceramics
Nedra Saad, Mohamed Haouari, Mayssa Ibrahim, Noura Amamou
Summary: In this work, we investigated the optical properties of a fluorophosphate glass system doped with Tb3+ and Eu3+ ions. We found that the emitted light can be tuned by changing the doping concentration, excitation wavelength, or excitation power, which is important for the design of solid-state lighting sources.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)