Electron density contour maps via Rietveld-MEM analysis using HR-XRD for the polycrystalline ferroelectric BCZT

The maximum entropy method in combination with the Rietveld refinement method applied to the analysis (Rietveld-MEM analysis) of high-resolution x-ray diffraction (HR-XRD) is an important tool to elucidate the electron density distribution and chemical bonding nature of materials. In this work, we present the comparison of electron density distribution obtained from the Rietveld-MEM analysis for polycrystalline perovskite BaTiO3 (reference sample) and Ba0.9Ca0.2Ti0.9Zr0.1O3 (BCZT). To perform this task, HR-XRD patterns using synchrotron radiation were acquired. Tetragonal phase with P4mm (No.99) space group and pseudo-Voigt function were considered to model the HR-XRD peaks by the Rietveld method using the profile fitting Fullprof suite program. VESTA software was used to visualize 3D, 2D electron density distribution maps and line profiled to monitor the chemical bonding nature between Ba-O and Ti-O interactions and to visualize the off-center displacement of Ti cations by the incorporation of Zr and Ca cations. The interaction between Ti contours with O contours in the electron density distribution and the minimum electron density values revealed the enhancement of covalent nature and predominant ionic nature between barium and oxygen ions in the BCZT. To monitor the ferroelectric hysteresis behavior, polarization versus electric field curves complement the characterization of these samples

Influence of excesses of volatile elements on structure and composition of solution derived lead-free (Bi0.50Na0.50)1xBaxTiO3 thin films

The preparation of (Bi0.50Na0.50)1−xBaxTiO3 films requires a compositional/structural control, as they determine the functionality of these materials. We report a systematic compositional and structural analysis on (Bi0.50Na0.50)1−xBaxTiO3 films fabricated by chemical solution deposition. The effects of incorporating Na(I) and Bi(III) excesses are analyzed through the comparison of the compositional depth profiles of stoichiometric films (BNBT) and films containing excesses (BNBTxs). Heterogeneous compositional profiles with larger bismuth content close to the substrate and thicker film-substrate interfaces are observed in BNBTxs, unlike stoichiometric films, which show atomic concentrations that correspond to the nominal composition of the precursor solution. Excesses induce structural differences in depth, observing a shift of the region of coexistence of rhombohedral and tetragonal phases (morphotropic phase boundary) toward higher x values and the formation of thick film-substrate interfaces. In contrast, stoichiometric films have homogeneous compositional and structural profiles with the MPB placed close to that described for bulk ceramics.This work was financed by Spanish Project MAT2013-40489-P. D. Pérez-Mezcua acknowledges the financial support of the FPU Spanish program (AP2012-0639). A portion of this research was carried out at the Stanford Synchrotron Radiation Lightsource, a national user facility operated by Stanford University. D. Chateigner acknowledges the Conseil Régional de Basse Normandie for its partial financial of the four-circles X-ray diffractometer.Peer reviewe

Efecto del campo el?ctrico en la estructura cristalina de cer?micas submicroestructuradas DE (1-X)(Bi0.5Na0.5)TiO3- X BaTiO3 con composici?n pr?xima a la frontera morfotr?pica

--El sistema (1-x)(Bi0.5Na0.5)TiO3 - x BaTiO3 (BNBT100x) presenta una frontera morfotr?pica [1] (MPB) por lo que se presenta como posible material piezoel?ctrico "lead-free". Muy recientemente se han puesto de manifiesto peculiaridades estructurales de este sistema cerca de la MPB. La naturaleza y el rol de ordenamientos at?micos locales diferentes del orden global y la posibilidad de simetr?as inferiores a la rombo?drica son temas de actualidad. Exploramos aqu? el gran potencial de la difracci?n en alta resoluci?n de radiaci?n sincrotr?nica y el ajuste por Rietveld de los difractogramas de alta resoluci?n completos [2], que permite una mejor caracterizaci?n de las fases presentes que en los habituales an?lisis de grupos de picos aislados. Se determina el efecto del campo el?ctrico aplicado en cer?micas submicro- estructuradas [3] de composiciones BNBT4 y BNBT6 obtenidas a partir de precursores nanom?tricos preparados mediante autocombusti?n de sol-gel. Los experimentos de difracci?n se desarrollaron en el sincrotr?n de Stanford (USA) con radiaci?n de 12 keV. Para todas las muestras analizadas se consider? el difractograma completo para un recorrido del vector de dispersi?n Q entre 0 y 6.4?-1. En todos los casos investigados, se esclareci? la ocurrencia de las fases tetragonal P4mm, rombo?drica R3c y/o monocl?nica Cc. Se dan resultados cuantitativos de ocurrencia, concentraciones relativas, forma y tama?o de part?culas y orientaciones preferente

effects of local distortion on the electrical properties of lead free perovskite type electro ceramics ba1 xcaxti0 9zr0 1o3

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Photochemical solution processing of films of metastable phases for flexible devices: the beta-Bi2O3 polymorph

The potential of UV-light for the photochemical synthesis and stabilization of non-equilibrium crystalline phases in thin films is demonstrated for the beta-Bi2O3 polymorph. The pure beta-Bi2O3 phase is thermodynamically stable at high temperature (450-667 degrees C), which limits its applications in devices. Here, a tailored UV-absorbing bismuth(III)-N-methyldiethanolamine complex is selected as an ideal precursor for this phase, in order to induce under UV-light the formation of a -Bi-O-Bi- continuous network in the deposited layers and the further conversion into the beta-Bi2O3 polymorph at a temperature as low as 250 degrees C. The stabilization of the beta-Bi2O3 films is confirmed by their conductivity behavior and a thorough characterization of their crystal structure. This is also supported by their remarkable photocatalytic activity. Besides, this processing method has allowed us for the first time the preparation of beta-Bi2O3 films on flexible plastic substrates, which opens new opportunities for using these materials in potential applications not available until now (e.g., flexible photocatalytic reactors, self-cleaning surfaces or wearable antimicrobial fabrics). Therefore, photochemical solution deposition (PCSD) demonstrates to be not only an efficient approach for the low temperature processing of oxide films, but also an excellent alternative for the stabilization of metastable phases

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. Since the first release of the OPTIMADE specification (v1.0), the API has undergone significant development, leading to the upcoming v1.2 release, and has underpinned multiple scientific studies. In this work, we highlight the latest features of the API format, accompanying software tools, and provide an update on the implementation of OPTIMADE in contributing materials databases. We end by providing several use cases that demonstrate the utility of the OPTIMADE API in materials research that continue to drive its ongoing development

Is diet partly responsible for differences in COVID-19 death rates between and within countries?

Correction: Volume: 10 Issue: 1 Article Number: 44 DOI: 10.1186/s13601-020-00351-w Published: OCT 26 2020Reported COVID-19 deaths in Germany are relatively low as compared to many European countries. Among the several explanations proposed, an early and large testing of the population was put forward. Most current debates on COVID-19 focus on the differences among countries, but little attention has been given to regional differences and diet. The low-death rate European countries (e.g. Austria, Baltic States, Czech Republic, Finland, Norway, Poland, Slovakia) have used different quarantine and/or confinement times and methods and none have performed as many early tests as Germany. Among other factors that may be significant are the dietary habits. It seems that some foods largely used in these countries may reduce angiotensin-converting enzyme activity or are anti-oxidants. Among the many possible areas of research, it might be important to understand diet and angiotensin-converting enzyme-2 (ACE2) levels in populations with different COVID-19 death rates since dietary interventions may be of great benefit.Peer reviewe

Geolocation with respect to persona privacy for the Allergy Diary app - a MASK study

Background: Collecting data on the localization of users is a key issue for the MASK (Mobile Airways Sentinel network: the Allergy Diary) App. Data anonymization is a method of sanitization for privacy. The European Commission's Article 29 Working Party stated that geolocation information is personal data. To assess geolocation using the MASK method and to compare two anonymization methods in the MASK database to find an optimal privacy method. Methods: Geolocation was studied for all people who used the Allergy Diary App from December 2015 to November 2017 and who reported medical outcomes. Two different anonymization methods have been evaluated: Noise addition (randomization) and k-anonymity (generalization). Results: Ninety-three thousand one hundred and sixteen days of VAS were collected from 8535 users and 54,500 (58. 5%) were geolocalized, corresponding to 5428 users. Noise addition was found to be less accurate than k-anonymity using MASK data to protect the users' life privacy. Discussion: k-anonymity is an acceptable method for the anonymization of MASK data and results can be used for other databases.Peer reviewe

Allergic Rhinitis and its Impact on Asthma (ARIA) Phase 4 (2018) : Change management in allergic rhinitis and asthma multimorbidity using mobile technology

Allergic Rhinitis and its Impact on Asthma (ARIA) has evolved from a guideline by using the best approach to integrated care pathways using mobile technology in patients with allergic rhinitis (AR) and asthma multimorbidity. The proposed next phase of ARIA is change management, with the aim of providing an active and healthy life to patients with rhinitis and to those with asthma multimorbidity across the lifecycle irrespective of their sex or socioeconomic status to reduce health and social inequities incurred by the disease. ARIA has followed the 8-step model of Kotter to assess and implement the effect of rhinitis on asthma multimorbidity and to propose multimorbid guidelines. A second change management strategy is proposed by ARIA Phase 4 to increase self-medication and shared decision making in rhinitis and asthma multimorbidity. An innovation of ARIA has been the development and validation of information technology evidence-based tools (Mobile Airways Sentinel Network [MASK]) that can inform patient decisions on the basis of a self-care plan proposed by the health care professional.Peer reviewe

Adherence to treatment in allergic rhinitis using mobile technology. The MASK Study

Background: Mobile technology may help to better understand the adherence to treatment. MASK-rhinitis (Mobile Airways Sentinel NetworK for allergic rhinitis) is a patient-centred ICT system. A mobile phone app (the Allergy Diary) central to MASK is available in 22 countries. Objectives: To assess the adherence to treatment in allergic rhinitis patients using the Allergy Diary App. Methods: An observational cross-sectional study was carried out on all users who filled in the Allergy Diary from 1 January 2016 to 1 August 2017. Secondary adherence was assessed by using the modified Medication Possession Ratio (MPR) and the Proportion of days covered (PDC) approach. Results: A total of 12143 users were registered. A total of 6949 users reported at least one VAS data recording. Among them, 1887 users reported >= 7 VAS data. About 1195 subjects were included in the analysis of adherence. One hundred and thirty-six (11.28%) users were adherent (MPR >= 70% and PDC = 70% and PDC = 1.50) and 176 (14.60%) were switchers. On the other hand, 832 (69.05%) users were non-adherent to medications (MPR Conclusion and clinical relevance: Adherence to treatment is low. The relative efficacy of continuous vs on-demand treatment for allergic rhinitis symptoms is still a matter of debate. This study shows an approach for measuring retrospective adherence based on a mobile app. This also represents a novel approach for analysing medication-taking behaviour in a real-world setting.Peer reviewe