Descripción del proyecto
Un nuevo marco informático contribuirá al diseño racional de vidrios de óxido de alto rendimiento
Los vidrios de óxido son una gran familia de vidrios con muchas aplicaciones, desde vidrios para ventanas y contenedores hasta pantallas de cristal líquido y fibras ópticas para telecomunicaciones. A pesar de su uso generalizado, su fragilidad sigue siendo un todo un reto. Además, la comprensión básica de sus propiedades y comportamientos es bastante limitada, lo que obstaculiza su diseño racional y conduce a métodos de prueba y error ineficientes y laboriosos. El equipo del proyecto NewGLASS, financiado con fondos europeos, desarrollará métodos informáticos que permitan abordar los comportamientos de estos compuestos intrínsecamente desordenados y su naturaleza de no equilibrio a todas las escalas, lo que fomentará futuros avances científicos en el diseño de nuevas vidrios con un rendimiento sin parangón.
Objetivo
Oxide glasses are one of the most important material families owing to their unique features, such as transparency, tunable properties, and formability. Emerging solutions to major global challenges related to energy, health, and electronics require new scientific breakthroughs in glass chemistry, mechanics, and processing. The realization of these goals is severely restricted by the main drawback of glass, namely high brittleness. Furthermore, new glass compositions are today developed through time-consuming trial-and-error experimentation due to their inherent non-equilibrium nature and disordered structure.
A major task is therefore to initiate a paradigm shift within the field of glass science and technology, going from empirical to model-based approaches for the design of new glass compositions and microstructures with improved fracture resistance. This requires the development of computational approaches, from ab initio calculations to artificial intelligence, to integrate structural descriptors and glass chemistry with advanced processing and mechanical properties into holistic tools.
NewGLASS challenges the current glass design strategies in order to create such tools. For this purpose, an interdisciplinary approach is proposed, in which structural descriptors at the short- and medium-range length scales are first identified and quantified based on emergent statistical mechanics and persistent homology techniques. Guided by these results, high-throughput simulations at various length scales are combined with machine learning algorithms to design novel glass compositions, tailored deformation mechanisms, and 3D-printed microstructures to achieve superior fracture resistance. By having experiments and modelling complement and advance each other reciprocally, NewGLASS will find order in disorder and provide the scientific breakthroughs for the accelerated design of glasses with outstanding mechanical performance, thus opening up for many new applications.
Ámbito científico
- engineering and technologymaterials engineering
- natural sciencesphysical sciencesclassical mechanicsstatistical mechanics
- natural sciencescomputer and information sciencescomputational sciencemultiphysics
- natural sciencescomputer and information sciencesartificial intelligencemachine learning
- natural sciencescomputer and information sciencessoftwaresoftware applicationssimulation software
Programa(s)
- HORIZON.1.1 - European Research Council (ERC) Main Programme
Régimen de financiación
HORIZON-AG - HORIZON Action Grant Budget-BasedInstitución de acogida
9220 Aalborg
Dinamarca