PROMISE
Financiado
ab initio PRediction Of MaterIal SynthEsis
ab initio simulation techniques have evolved to the point that we can reliably predict many properties of materials before they have been synthesized. This paradigmatic change has led to databases that contain millions of theoreti...
ab initio simulation techniques have evolved to the point that we can reliably predict many properties of materials before they have been synthesized. This paradigmatic change has led to databases that contain millions of theoretically predicted materials with desirable attributes. However, all this information is of little use if we cannot predict if these novel materials can be made at all. I will develop a framework based on first-principles computer simulations to predict if and how a material can be made. The proposed approach will boost the success rate of materials by design, expedite experiments to create novel materials, and thus greatly enhance the speed of materials discovery. To achieve this goal, computational methods that combine crystal structure prediction, advanced statistical sampling, and state-ofthe- art machine learning techniques will be designed. The whole framework will be benchmarked on model systems with known properties. The resulting software will be made generic and open-source. The computational framework will be used to gain mechanistic insight into the physical processes that control the formation of specific functional materials including high-pressure phases of matter, perovskites, and molecular crystals.
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Duración del proyecto: 64 meses
Fecha Inicio: 2023-11-15
Fecha Fin: 2029-03-31
Fecha Fin: 2029-03-31
Línea de financiación: concedida
El organismo HORIZON EUROPE notifico la concesión del proyecto el día 2023-11-15
Línea de financiación objetivo
El proyecto se financió a través de la siguiente ayuda:
ERC-2023-STG:
ERC STARTING GRANTS
Cerrada
hace 2 años
Presupuesto
El presupuesto total del proyecto asciende a
1M€
Líder del proyecto
INSTITUTE OF SCIENCE AND TECHNOLOGY AUSTRIA
No se ha especificado una descripción o un objeto social para esta compañía.
Perfil tecnológico
TRL
4-5
Perfil tecnológico
TRL
4-5