The representation of coupling interactions in the Material Properties Open Database (MPOD)

International audience; The Material Properties Open Database (MPOD, http//mpod.cimav.edu.mx) is a functional element of the web-based open databases system linked with crystallography. MPOD delivers single-crystal tensor properties in several representations, ranging from numerical matrices to 3D printing. Longitudinal moduli surfaces can be displayed in computers as well as in smart cell phones. Properties are stored as '.mpod' files. IUCr formatting standards (CIF) are followed. The original published paper containing the data is cited. Structural and experimental information is also registered and linked. 'Coupling properties', say piezo-effects and magnetoelectricity, represent interactions linking different subsystems in a material. Currently, piezoelectricity occupies a significant fraction of cases in MPOD. The implications of crystal symmetry in piezoelectricity are systematically taken into account. Matrices' elements and longitudinal moduli surfaces are checked for consistency with the Neumann principle. The inclusion of magnetoelectric axial tensors introduces exciting features into MPOD

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

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

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

Cabbage and fermented vegetables : From death rate heterogeneity in countries to candidates for mitigation strategies of severe COVID-19

Large differences in COVID-19 death rates exist between countries and between regions of the same country. Some very low death rate countries such as Eastern Asia, Central Europe, or the Balkans have a common feature of eating large quantities of fermented foods. Although biases exist when examining ecological studies, fermented vegetables or cabbage have been associated with low death rates in European countries. SARS-CoV-2 binds to its receptor, the angiotensin-converting enzyme 2 (ACE2). As a result of SARS-CoV-2 binding, ACE2 downregulation enhances the angiotensin II receptor type 1 (AT(1)R) axis associated with oxidative stress. This leads to insulin resistance as well as lung and endothelial damage, two severe outcomes of COVID-19. The nuclear factor (erythroid-derived 2)-like 2 (Nrf2) is the most potent antioxidant in humans and can block in particular the AT(1)R axis. Cabbage contains precursors of sulforaphane, the most active natural activator of Nrf2. Fermented vegetables contain many lactobacilli, which are also potent Nrf2 activators. Three examples are: kimchi in Korea, westernized foods, and the slum paradox. It is proposed that fermented cabbage is a proof-of-concept of dietary manipulations that may enhance Nrf2-associated antioxidant effects, helpful in mitigating COVID-19 severity.Peer reviewe

Nrf2-interacting nutrients and COVID-19 : time for research to develop adaptation strategies

There are large between- and within-country variations in COVID-19 death rates. Some very low death rate settings such as Eastern Asia, Central Europe, the Balkans and Africa have a common feature of eating large quantities of fermented foods whose intake is associated with the activation of the Nrf2 (Nuclear factor (erythroid-derived 2)-like 2) anti-oxidant transcription factor. There are many Nrf2-interacting nutrients (berberine, curcumin, epigallocatechin gallate, genistein, quercetin, resveratrol, sulforaphane) that all act similarly to reduce insulin resistance, endothelial damage, lung injury and cytokine storm. They also act on the same mechanisms (mTOR: Mammalian target of rapamycin, PPAR gamma:Peroxisome proliferator-activated receptor, NF kappa B: Nuclear factor kappa B, ERK: Extracellular signal-regulated kinases and eIF2 alpha:Elongation initiation factor 2 alpha). They may as a result be important in mitigating the severity of COVID-19, acting through the endoplasmic reticulum stress or ACE-Angiotensin-II-AT(1)R axis (AT(1)R) pathway. Many Nrf2-interacting nutrients are also interacting with TRPA1 and/or TRPV1. Interestingly, geographical areas with very low COVID-19 mortality are those with the lowest prevalence of obesity (Sub-Saharan Africa and Asia). It is tempting to propose that Nrf2-interacting foods and nutrients can re-balance insulin resistance and have a significant effect on COVID-19 severity. It is therefore possible that the intake of these foods may restore an optimal natural balance for the Nrf2 pathway and may be of interest in the mitigation of COVID-19 severity

Chihuahua, Tierra de Cristales 2014, Año Internacional de la Cristalografía

Se presenta la definición de cristal, su diferencia respecto del vidrio, y la historia del descubrimiento de la difracción de rayos X, cuyo centenario ha motivado la declaración del año 2014 como Año Internacional de la Cristalografía. Se muestran los experimentos de Max von Laue, así como de William H. y William L. Bragg y se explican mediante la analogía con la difracción de la luz visible. Se exhiben las estructuras cristalinas de numerosos materiales importantes para el ser humano, su evolución y su desarrollo. Se exponen qué son los monocristales y los policristales, así como las diferentes estructuras cristalinas del carbono. Se explica cómo el progreso de la cristalografía, junto con la mecánica cuántica, han conducido a la tecnología moderna de la computación y las comunicaciones, comenzando desde el diodo semiconductor y el transistor hasta los modernos microprocesadores. Se describen la ferroelectricidad y la superconductividad y sus aplicaciones. Por último, se divulgan ejemplos del desarrollo moderno de la nanotecnología. Se explica cómo un monocristal nace y crece a partir de un nanocristal, para terminar con la demostración de que Chihuahua es Tierra de Cristales por la presencia de la Cueva de los Cristales Gigantes en Naica. Abstract It is presented the definition of a crystal, the differences with glass, and the history of the discovery of the X-ray diffraction, whose centenary has led to the declaration of 2014 as the International Year of Crystallography. The experiments of Max von Laue, as well as of William H. and William L. Bragg are described and explained using an analogy with the diffraction of visible light. The crystal structures of several important materials for human kind, their evolution and development are exhibited. The questions of what are single crystals and what are polycrystals are answered, as well as the different crystal structures of carbon atoms can form. The process of how Crystallography, along with quantum mechanics have led to the modern technology of computing and communications is detailed starting from semiconductor diodes and transistors up to the advent of modern microprocessors. The ferroelectric and superconductor materials are described, and their applications. Finally, examples of modern development due to nanotechnology are disclosed. The explanation of how a single crystal is born and grows from a nanocrystal is provided, finishing with the demonstration that Chihuahua is a land of crystals because of the presence of the Giant Crystals Cave at Naica. Keywords: Naica, crystallography, crystal structure, selenite

The representation of coupling interactions in the Material Properties Open Database (MPOD)

International audienceThe Material Properties Open Database (MPOD, http//mpod.cimav.edu.mx) is a functional element of the web-based open databases system linked with crystallography. MPOD delivers single-crystal tensor properties in several representations, ranging from numerical matrices to 3D printing. Longitudinal moduli surfaces can be displayed in computers as well as in smart cell phones. Properties are stored as '.mpod' files. IUCr formatting standards (CIF) are followed. The original published paper containing the data is cited. Structural and experimental information is also registered and linked. 'Coupling properties', say piezo-effects and magnetoelectricity, represent interactions linking different subsystems in a material. Currently, piezoelectricity occupies a significant fraction of cases in MPOD. The implications of crystal symmetry in piezoelectricity are systematically taken into account. Matrices' elements and longitudinal moduli surfaces are checked for consistency with the Neumann principle. The inclusion of magnetoelectric axial tensors introduces exciting features into MPOD

The Global and Local Symmetries of Nanostructured Ferroelectric Relaxor 0.94(Bi0.5Na0.5)TiO3 0.06BaTiO3

Paper presented at the International Workshop on Relaxor Ferroelectrics (IWRF-2013) that took place in Ioffe Institute (St. Petersburg, Russia) during 1-6th July 2013.Novel submicrometer-grained 0.94(Bi0.5Na0.5)TiO3 ¿ 0.06 BaTiO3 ceramic, prepared from nanopowder by a combination of hot-pressing and recrystallization, is investigated by high-resolution synchrotron x-ray diffraction and x-ray absorption near-edge spectroscopy (XANES). The simplest and best-fitting Rietveld refinement of the performed wide-Q diffraction experiment corresponds to a three-phase system formed by a ferroelectric rhombohedral R3c phase, a globally cubic P-3mm phase and a small amount of nanosized (~12 nm) quasi-cubic phase. The globally cubic phase and the nanosized one built up a complex, nanostructured, configuration that accounts for the reported dielectric relaxor behavior. XANES reveals that the departures from centro-symmetry at the unit cell scale for the precursor powder and for the sintered ceramic are practically the same

Cyclic Mechanical Fatigue Lifetime of Bi0.5Na0.5TiO3-Based Eco-Piezoceramics

The mechanical strength and cyclic fatigue behavior of PIC700 commercial eco-piezoceramic disks are investigated under biaxial loading on unpoled and poled samples. The bending strength of unpoled samples was higher than those of poled ones. Fatigue tests were conducted under a load ratio of 10 at a frequency of 20 Hz with a sinusoidal waveform. The curve fitting for the S-N fatigue diagram is used to predict the lifetime of these eco-piezoceramics and describe their fatigue behavior. It was also found that the unpoled samples exhibited higher fatigue resistance than the poled ones. The fatigue limit of maximum load for ten million cycles of unpoled and poled samples was estimated to be 160 and 135 MPa, respectively. The detailed observations of the fatigue fracture surfaces by scanning electron microscopy (SEM) indicated that a wavy surface with a mixture of transgranular and intergranular fractures occurred preferentially in the case of the poled material. On the other hand, transgranular fractures seem to be predominant in the unpoled samples. It appears that the poling process causes the change in failure characteristics due to domain orientation that leaves an anisotropic stress field in the material. The poled ceramics possess a local stress concentration created by the orientation under the electric poling field of the 90° ferroelectric–ferroelastic domains. Under this local stress concentration, a microstructural degeneration is induced by domain switching under the cyclic load that accelerates crack growth, thereby reducing fatigue lifetime