Pub Date : 2024-01-05DOI: 10.1557/s43580-023-00755-3
Shinya Ogane, K. Moriguchi
We report an extensive analysis on phase stability variations in close-packed (CP) polytypes, including hexagonal CP (hcp or 2H), face-centered cubic (fcc or 3C), and double hexagonal CP (dhcp or 4H) arrangements. This analysis involves the systematic development of interatomic pair potentials and the derivation of computational phase diagrams in the feature space of corresponding potential profiles. We focus on the following key components of interaction model: the reach distance of atomic interactions and perturbative long-range interactions reminiscent of Friedel oscillations which often lead to long-range interaction decay in crystalline materials. The computational experiments reveal that the perturbative interactions reflecting atomic local structures in CP polytypes, essentially diversify the polytypism in the phase diagrams. Using the pure La system with the 4H ground state, we also provide detailed procedures for creating practical pair potentials that approximately reproduce the energetics and physical properties deduced through the first-principles calculations. Graphical abstract
{"title":"Pair potential description on phase stability variations in close-packed polytypism","authors":"Shinya Ogane, K. Moriguchi","doi":"10.1557/s43580-023-00755-3","DOIUrl":"https://doi.org/10.1557/s43580-023-00755-3","url":null,"abstract":"We report an extensive analysis on phase stability variations in close-packed (CP) polytypes, including hexagonal CP (hcp or 2H), face-centered cubic (fcc or 3C), and double hexagonal CP (dhcp or 4H) arrangements. This analysis involves the systematic development of interatomic pair potentials and the derivation of computational phase diagrams in the feature space of corresponding potential profiles. We focus on the following key components of interaction model: the reach distance of atomic interactions and perturbative long-range interactions reminiscent of Friedel oscillations which often lead to long-range interaction decay in crystalline materials. The computational experiments reveal that the perturbative interactions reflecting atomic local structures in CP polytypes, essentially diversify the polytypism in the phase diagrams. Using the pure La system with the 4H ground state, we also provide detailed procedures for creating practical pair potentials that approximately reproduce the energetics and physical properties deduced through the first-principles calculations.\u0000 Graphical abstract","PeriodicalId":19015,"journal":{"name":"MRS Advances","volume":"8 37","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139381334","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-01-05DOI: 10.1557/s43580-023-00757-1
Tsugumi Seki, Ryota Oasa, Taiji Chida, Y. Niibori
The sorption behavior of Cs to Mg-containing calcium silicate hydrate (C–S–H) was examined to consider C–S–H formation under the water-saturated conditions around a radioactive waste repository. The amount of Cs sorption was slightly lower for Mg-containing C–S–H than for C–S–H, because Mg leads to a decrease in sorption sites by facilitating the polymerization of silicate chains. However, the apparent sorption distribution coefficient Kd of Cs on C–S–H with a Ca/Si molar ratio of 0.8 and Mg contents up to 20% was estimated to be 3.4–6.1 mL/g. Furthermore, the amount of Cs sorption was not decreased by the presence of Ba. The apparent Kd obtained in this study was about 10 times higher than that conventionally estimated for host rocks in the plutonic repository, indicating that C–S–H retains the effect of Cs immobilization even when it contains Mg. Graphical abstract
{"title":"Sorption behavior of cesium ions to Mg-containing calcium silicate hydrate in a co-precipitation process","authors":"Tsugumi Seki, Ryota Oasa, Taiji Chida, Y. Niibori","doi":"10.1557/s43580-023-00757-1","DOIUrl":"https://doi.org/10.1557/s43580-023-00757-1","url":null,"abstract":"The sorption behavior of Cs to Mg-containing calcium silicate hydrate (C–S–H) was examined to consider C–S–H formation under the water-saturated conditions around a radioactive waste repository. The amount of Cs sorption was slightly lower for Mg-containing C–S–H than for C–S–H, because Mg leads to a decrease in sorption sites by facilitating the polymerization of silicate chains. However, the apparent sorption distribution coefficient Kd of Cs on C–S–H with a Ca/Si molar ratio of 0.8 and Mg contents up to 20% was estimated to be 3.4–6.1 mL/g. Furthermore, the amount of Cs sorption was not decreased by the presence of Ba. The apparent Kd obtained in this study was about 10 times higher than that conventionally estimated for host rocks in the plutonic repository, indicating that C–S–H retains the effect of Cs immobilization even when it contains Mg.\u0000 Graphical abstract","PeriodicalId":19015,"journal":{"name":"MRS Advances","volume":"1 6","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139381188","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-01-05DOI: 10.1557/s43580-023-00744-6
S. Zongo, Tongonmanegde Leonard Ouedraogo, S. Z. Kam, Moussa Sougoti, T. Daho, B. Ngom, Malik Maaza, J. Koulidiati, Antoine Béré
{"title":"Saffron extract-mediated synthesis of Cu(OH)2 nanocomposite: Structural and photocatalytic activity investigation","authors":"S. Zongo, Tongonmanegde Leonard Ouedraogo, S. Z. Kam, Moussa Sougoti, T. Daho, B. Ngom, Malik Maaza, J. Koulidiati, Antoine Béré","doi":"10.1557/s43580-023-00744-6","DOIUrl":"https://doi.org/10.1557/s43580-023-00744-6","url":null,"abstract":"","PeriodicalId":19015,"journal":{"name":"MRS Advances","volume":"2 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2024-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139381392","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-01-04DOI: 10.1557/s43580-023-00754-4
Emmanuel Rosa Delgado, José O. Sotero Esteva
Applications that use smartphone cameras for visual colorimetric analysis are often developed in combination with components that serve as sample holders, fluidic chambers, or active membranes. Using smartphones as handheld visual colorimetric analysis devices and sample managers with novel flexible materials raises challenges not present when using rigid materials and better-controlled settings. For instance, accurately finding where analytes are is crucial to a correct analysis. This work has used deformed 96-wells plates as a model of devices that may be used in the field in combination with smartphone applications as colorimetric devices. An algorithm based on the application of the Hough transform followed by an interpolation is developed and tested with plate images that have been deformed in a controlled fashion. The procedure accurately detects the wells in all images of the test sets. Graphical abstract
{"title":"Detection of wells in images of deformed 96-wells plates","authors":"Emmanuel Rosa Delgado, José O. Sotero Esteva","doi":"10.1557/s43580-023-00754-4","DOIUrl":"https://doi.org/10.1557/s43580-023-00754-4","url":null,"abstract":"Applications that use smartphone cameras for visual colorimetric analysis are often developed in combination with components that serve as sample holders, fluidic chambers, or active membranes. Using smartphones as handheld visual colorimetric analysis devices and sample managers with novel flexible materials raises challenges not present when using rigid materials and better-controlled settings. For instance, accurately finding where analytes are is crucial to a correct analysis. This work has used deformed 96-wells plates as a model of devices that may be used in the field in combination with smartphone applications as colorimetric devices. An algorithm based on the application of the Hough transform followed by an interpolation is developed and tested with plate images that have been deformed in a controlled fashion. The procedure accurately detects the wells in all images of the test sets. Graphical abstract","PeriodicalId":19015,"journal":{"name":"MRS Advances","volume":"34 20","pages":"1-6"},"PeriodicalIF":0.8,"publicationDate":"2024-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139385402","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-01-04DOI: 10.1557/s43580-023-00758-0
P. Preeda, R. Ganapathi Raman, P. Sakthivel, Arun Thirumurugan, Suresh Sagadevan
4-bromo-2-methylbenzonitrile single organic nonlinear optical crystal was prepared at room temperature by the slow evaporation method. The grown crystal’s crystalline nature was verified, and the unit cell characteristics are provided as a = 4.08 Å, b = 6.61 Å, c = 28.93 Å, α = 90°, β = 90°, γ = 90°. The functional groups of the crystal were identified using the FTIR and FT-Raman spectra. UV–Vis optical studies show UV cutoff wavelength at 221.6 nm, and the bandgap of the grown crystal was estimated at 4.87 eV using the Taucs’ plot. Photoluminescence spectra exhibited violet and red emissions. A high dielectric constant was received at a low frequency. The TG/DTA curve shows that the grown crystal was stable up to 125.59 °C. The Kurtz-Perry powder technique was applied to confirm the Second Harmonic Generation’s nature. By using the agar diffusion method, the antibacterial property of the grown 4B2MBN crystal was determined. Graphical abstract
{"title":"A facile growth, optical behavior of organic nonlinear optical crystal: 4-bromo-2-methylbenzonitrile","authors":"P. Preeda, R. Ganapathi Raman, P. Sakthivel, Arun Thirumurugan, Suresh Sagadevan","doi":"10.1557/s43580-023-00758-0","DOIUrl":"https://doi.org/10.1557/s43580-023-00758-0","url":null,"abstract":"4-bromo-2-methylbenzonitrile single organic nonlinear optical crystal was prepared at room temperature by the slow evaporation method. The grown crystal’s crystalline nature was verified, and the unit cell characteristics are provided as a = 4.08 Å, b = 6.61 Å, c = 28.93 Å, α = 90°, β = 90°, γ = 90°. The functional groups of the crystal were identified using the FTIR and FT-Raman spectra. UV–Vis optical studies show UV cutoff wavelength at 221.6 nm, and the bandgap of the grown crystal was estimated at 4.87 eV using the Taucs’ plot. Photoluminescence spectra exhibited violet and red emissions. A high dielectric constant was received at a low frequency. The TG/DTA curve shows that the grown crystal was stable up to 125.59 °C. The Kurtz-Perry powder technique was applied to confirm the Second Harmonic Generation’s nature. By using the agar diffusion method, the antibacterial property of the grown 4B2MBN crystal was determined. Graphical abstract","PeriodicalId":19015,"journal":{"name":"MRS Advances","volume":"23 7","pages":"1-8"},"PeriodicalIF":0.8,"publicationDate":"2024-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139386381","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-12-30DOI: 10.1557/s43580-023-00752-6
Javier Giménez, Joan De Pablo, S. García-Gómez, D. Serrano‐Purroy, Luis Iglesias, F. Clarens, A. Martínez-Torrents
The present work shows experimental data on the release of some radionuclides that are forming the so-called ε particles in the spent nuclear fuel (SNF): Mo, Tc, Ru and Rh. The leaching experiments were carried out with a 60 GWd·t−1 burnup SNF at two different pH values, 8.4 and 13.2, and under oxidizing conditions. The modelling of the data showed that the higher release of Mo, Tc, Ru and Rh at pH 13.2 could be due to the higher dissolution rate of the ε-particles. Graphical abstract
{"title":"Modelling the release of Mo, Tc, Ru and Rh from high burnup spent nuclear fuel at alkaline and hyperalkaline pH","authors":"Javier Giménez, Joan De Pablo, S. García-Gómez, D. Serrano‐Purroy, Luis Iglesias, F. Clarens, A. Martínez-Torrents","doi":"10.1557/s43580-023-00752-6","DOIUrl":"https://doi.org/10.1557/s43580-023-00752-6","url":null,"abstract":"The present work shows experimental data on the release of some radionuclides that are forming the so-called ε particles in the spent nuclear fuel (SNF): Mo, Tc, Ru and Rh. The leaching experiments were carried out with a 60 GWd·t−1 burnup SNF at two different pH values, 8.4 and 13.2, and under oxidizing conditions. The modelling of the data showed that the higher release of Mo, Tc, Ru and Rh at pH 13.2 could be due to the higher dissolution rate of the ε-particles. Graphical abstract","PeriodicalId":19015,"journal":{"name":"MRS Advances","volume":" 15","pages":""},"PeriodicalIF":0.8,"publicationDate":"2023-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139138655","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Graphene and its derivatives used in the removal of ibuprofen from contaminated water","authors":"Yuvicela Leticia Cortez Garza, Sergio Enrique Flores Villaseñor, Gustavo Soria Arguello, Fátima Pamela Lara Castillo","doi":"10.1557/s43580-023-00726-8","DOIUrl":"https://doi.org/10.1557/s43580-023-00726-8","url":null,"abstract":"","PeriodicalId":19015,"journal":{"name":"MRS Advances","volume":" 46","pages":""},"PeriodicalIF":0.8,"publicationDate":"2023-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139143931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-12-26DOI: 10.1557/s43580-023-00750-8
Eric Fujiwara, Lidia O. Rosa
{"title":"Soft optical waveguides made of agar","authors":"Eric Fujiwara, Lidia O. Rosa","doi":"10.1557/s43580-023-00750-8","DOIUrl":"https://doi.org/10.1557/s43580-023-00750-8","url":null,"abstract":"","PeriodicalId":19015,"journal":{"name":"MRS Advances","volume":"41 4","pages":""},"PeriodicalIF":0.8,"publicationDate":"2023-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139157240","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-12-26DOI: 10.1557/s43580-023-00747-3
Victor Zhirnov
{"title":"Research snapshots from over 40 years of SRC: What does the next 40 years hold?","authors":"Victor Zhirnov","doi":"10.1557/s43580-023-00747-3","DOIUrl":"https://doi.org/10.1557/s43580-023-00747-3","url":null,"abstract":"","PeriodicalId":19015,"journal":{"name":"MRS Advances","volume":"14 2","pages":""},"PeriodicalIF":0.8,"publicationDate":"2023-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139157504","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-12-26DOI: 10.1557/s43580-023-00746-4
Cintya Arroyo-Arroyo, F. G. Granados-Martínez, O. Hernández-Cristóbal, M. R. Cisneros-Magaña, L. Domratcheva‐Lvova
{"title":"The oxygen behavior in the carbon nanostructures synthesized by CVD with recycling precursor","authors":"Cintya Arroyo-Arroyo, F. G. Granados-Martínez, O. Hernández-Cristóbal, M. R. Cisneros-Magaña, L. Domratcheva‐Lvova","doi":"10.1557/s43580-023-00746-4","DOIUrl":"https://doi.org/10.1557/s43580-023-00746-4","url":null,"abstract":"","PeriodicalId":19015,"journal":{"name":"MRS Advances","volume":"80 S8","pages":""},"PeriodicalIF":0.8,"publicationDate":"2023-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139154994","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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