Producción masiva de óxidos multicomponentes de alta entropía con enfoque en el estudio de vacancias de oxígeno

dc.contributorOlaya Flores, Jhon Jairo
dc.contributorVelasco Estrada, Leonardo
dc.contributorGrupo de investigación en corrosión, tribología y energía
dc.creatorCastillo Figueroa, Juan Sebastian
dc.date.accessioned2022-08-23T14:51:06Z
dc.date.accessioned2022-09-21T19:58:53Z
dc.date.available2022-08-23T14:51:06Z
dc.date.available2022-09-21T19:58:53Z
dc.date.created2022-08-23T14:51:06Z
dc.date.issued2021
dc.identifierhttps://repositorio.unal.edu.co/handle/unal/82017
dc.identifierUniversidad Nacional de Colombia
dc.identifierRepositorio Institucional Universidad Nacional de Colombia
dc.identifierhttps://repositorio.unal.edu.co/
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/3420103
dc.description.abstractLos proyectos de diseño y fabricación de materiales requieren muchos esfuerzos de tiempo y dinero. Por este motivo, el desarrollo de nuevas tecnologías para la investigación es imperativo y será de gran utilidad para el aumento en la probabilidad de descubrimiento en el campo de los nuevos materiales. Por ejemplo, con la metodología de alto rendimiento, soportado por el aprendizaje autónomo, es posible hacer predicciones teóricas que facilitará la formulación de nuevas combinaciones de componentes químicos. En este estudio, se presenta el desarrollo de una librería de materiales multicomponentes de alta entropía basada en tierras raras como cerio, praseodimio, lantano, samario e itrio. Se exploró el espacio composicional de estos materiales variando en 5 at.% la composición química de cada uno de los elementos hasta el óxido de alta entropía equiatómico que corresponde al 20 at.% de cada uno de los elementos y en consecuencia se generaron 106 muestras. La síntesis se llevó a cabo por medio de la técnica de pipeteo automatizada con el equipo Opentrons OT-2, el cual tiene diferentes aplicaciones investigativas en el sector de la biología, la farmacéutica y en este trabajo se extendió a la ciencia de los materiales. Este equipo presenta gran versatilidad en los procesos investigativos, alta precisión en la toma de muestras (±1µL) y el espacio físico requerido por la máquina es pequeño, gracias a esto se implementó una metodología de alto rendimiento y de bajo costo. Posterior a la fabricación, se realizó la caracterización de 5 óxidos simples, 10 óxidos binarios, 10 óxidos ternarios, 5 cuaternarios y 76 óxidos de alta entropía, mediante difracción de rayos X automatizado (XRD) con ayuda de una mesa XY, espectroscopia Raman automatizada, espectroscopia de rayos X de energía dispersiva (EDS) con mapas de composición química sobre los materiales producidos y espectroscopia de reflectancia difusa automatizada (Uv-Vis) con ayuda de una mesa XYZ. La visualización de los resultados se realizó mediante diagramas de fase-propiedad multidimensionales, donde se relaciona la estructura cristalina de los materiales producidos con la composición química, brecha de energía prohibida (BG) y concentración de vacancias de oxígeno (OVC). Se pudo observar que tanto el cerio como el praseodimio pueden estabilizar los óxidos de tierras raras multicomponentes en una estructura cristalina monofásica. En este estudio, al menos 78 de las muestras producidas no han sido reportadas antes en la literatura, incluso 2 ternarios no fueron reportados posiblemente porque no forman estructuras cristalinas monofásicas. Además, el valor del band gap varió entre ~1,86 eV y ~2,26 eV dentro de los sistemas quinarios. Se ha demostrado que el band gap del óxido de alta entropía equiatómico puede ajustarse aún más, desde ~2 eV hasta ~3,21 eV. Además, al menos 10 de los materiales fabricados son posibles candidatos para celdas de combustible de óxido sólido. Con esta investigación se pretende dar un primer paso para establecer librerías de materiales de sistemas multicomponentes integrando las estructuras cristalinas y propiedades, junto con el análisis de datos y los enfoques teóricos, lo cual abre caminos hacia el desarrollo virtual de nuevos materiales para aplicaciones tanto funcionales como estructurales. (Texto tomado de la fuente)
dc.description.abstractMaterials design and fabrication projects require a lot of time and money; for this reason, the development of new technologies for research is imperative and will be used for increasing the probability of discovery in the field of new materials. For example, the highthroughput methodology, supported by artificial intelligence, allows making theoretical predictions, thus facilitating the formulation of new combinations of chemical components. This study presents the development of a material library of high entropy oxides based on rare earths such as cerium, praseodymium, lanthanum, samarium and yttrium. The compositional space of these materials was explored by varying the chemical composition of each of the elements in 5 at. % up to the equiatomic high entropy oxide that corresponds to 20 at.% of each element, which generated 106 samples. The synthesis was carried out by an automated pipetting technique with the Opentrons OT-2 liquid handler, which has different research applications in biology, pharmaceutics and, in this work, it was extended to materials science. This equipment presents high versatility in the research processes, high precision in liquid handling (±1µL) and the physical space required by the machine is small. Thanks to these advantages, a high throughput methodology was implemented with high performance and low cost. After synthesis, the characterization was performed of 5 single oxides, 10 binary oxides, 10 ternary oxides, 5 quaternary oxides and 76 high entropy oxides by automated X-ray diffraction (XRD) using a XY table, automated Raman spectroscopy, energy dispersive Xray spectroscopy (EDS) with chemical composition maps on the materials produced and automated diffuse reflectance spectroscopy with a XYZ table. The results were depicted by means of multidimensional phase-property diagrams, where the crystalline structure of the produced materials is related to chemical composition, band gap (BG) and oxygen vacancy concentration (OVC). Cerium and praseodymium proved to be able to stabilize multicomponent rare earth oxides in a single-phase crystal structure. In this study, at least 78 of the produced samples had not been reported before in the literature, even 2 ternaries had not been reported as they form no single-phase crystal structures. The band gap value ranged from ~1.86 eV to ~2.26 eV within quinary systems. The band gap of the equiatomic high entropy oxide can be tuned from ~2 eV to ~3.21 eV. Additionally, at least 10 of the fabricated materials are possible candidates for solid oxide fuel cells due to their high oxygen vacancies concentration. Finally, this research aims to be a first step toward establishing material libraries of multicomponent systems by integrating crystal structures and properties, together with data analysis and theoretical approaches, which opens paths for the virtual development of new materials for both functional and structural applications
dc.languagespa
dc.publisherUniversidad Nacional de Colombia
dc.publisherBogotá - Ingeniería - Maestría en Ingeniería - Materiales y Procesos
dc.publisherDepartamento de Ingeniería Mecánica y Mecatrónica
dc.publisherFacultad de Ingeniería
dc.publisherBogotá, Colombia
dc.publisherUniversidad Nacional de Colombia - Sede Bogotá
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dc.rightsAtribución-CompartirIgual 4.0 Internacional
dc.rightshttp://creativecommons.org/licenses/by-sa/4.0/
dc.rightsinfo:eu-repo/semantics/openAccess
dc.titleProducción masiva de óxidos multicomponentes de alta entropía con enfoque en el estudio de vacancias de oxígeno
dc.typeTesis


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