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TED2021-130255B-C32

Financiado

MODELADO Y SIMULACION DEL DAÑO POR HIDROGENO EN ALEACIONES DE ALTA ENTROPIA

CLIMATE CHANGE IS ONE OF THE BIGGEST CHALLENGES OF OUR TIMES. THE GLASGOW CLIMATE SUMMIT ESTABLISHED THE OBJECTIVE OF LIMITING GLOBAL WARMING BELOW 1.5 °C UNTIL 2030 AND, TO THIS END, IT IS NECESSARY TO REDUCE EMISSIONS BY 45% WIT... ver más

01/01/2021

UPM

168K€

Presupuesto del proyecto: 168K€

Líder del proyecto

UNIVERSIDAD POLITÉCNICA DE MADRID No se ha especificado una descripción o un objeto social para esta compañía.

Total investigadores 3944

Financiación concedida El organismo AGENCIA ESTATAL DE INVESTIGACIÓN notifico la concesión del proyecto el día 2021-01-01

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UPM

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29-11-2024: IDAE En las últimas 48 horas el Organismo IDAE ha otorgado 4 concesiones

29-11-2024: ECE En las últimas 48 horas el Organismo ECE ha otorgado 2 concesiones

Líder del proyecto

UNIVERSIDAD POLITÉCNICA DE MADRID

Total investigadores 3944

Presupuesto del proyecto 168K€

Descripción del proyecto CLIMATE CHANGE IS ONE OF THE BIGGEST CHALLENGES OF OUR TIMES. THE GLASGOW CLIMATE SUMMIT ESTABLISHED THE OBJECTIVE OF LIMITING GLOBAL WARMING BELOW 1.5 °C UNTIL 2030 AND, TO THIS END, IT IS NECESSARY TO REDUCE EMISSIONS BY 45% WITH RESPECT TO THE LEVELS OF 2010. ONE WAY TO ACHIEVE THIS OBJECTIVE IS THE USE OF RENEWABLE ENERGY SYSTEMS. TO ALLEVIATE THE INTERMITTENCY PROBLEM OF THESE SOURCES, THERE IS A NEED TO DEVELOP TECHNOLOGIES FOR STORING ENERGY. ONE OF THE MOST ATTRACTIVE ENERGY STORAGE SYSTEMS IS HYDROGEN BECAUSE IT HAS A HIGH ENERGY DENSITY CONTENT AND CAN BE USED TOGETHER WITH FUEL CELLS FOR BACKUP POWER GENERATION. HYDROGEN STORAGE VESSELS OPERATE AT LOW TEMPERATURE AND HIGH PRESSURE UNDER CONTINUOUS CONTACT WITH HYDROGEN, WHICH MEANS THAT THE VESSEL MATERIAL MUST COMBINE GOOD MECHANICAL BEHAVIOUR AND HIGH RESISTANCE TO HYDROGEN EMBRITTLEMENT, REQUIREMENTS CURRENTLY UNSATISFIED BY THE AVAILABLE GRADES OF STAINLESS STEELS. PRELIMINARY STUDIES HAVE IDENTIFIED HIGH ENTROPY ALLOYS (HEAS) AS A POTENTIAL ALTERNATIVE TO STAINLESS STEELS FOR THESE VESSELS. HOWEVER, RESEARCH AIMING TO UNDERSTAND THE MECHANISMS LEADING TO THIS EMBRITTLEMENT AND PREDICT THE EFFECT OF THE ALLOY COMPOSITIONS AND MICROSTRUCTURES IN THEIR RESPONSE ARE VERY SCARCE. MODELLING AND SIMULATION ARE FUNDAMENTAL TOOLS FOR OBTAINING HEAS WITH ENHANCED RESISTANCE AGAINST HYDROGEN EMBRITTLEMENT. THE MAIN OBJECTIVE OF THIS PROJECT IS TO DEVELOP A MULTISCALE SIMULATION FRAMEWORK TO MODEL THE HYDROGEN EMBRITTLEMENT SUSCEPTIBILITY OF HEAS TO SUPPORT THE DEVELOPMENT OF ENERGY STORAGE APPLICATIONS. TO THIS END, THE MODELLING OF HEAS AND THEIR INTERACTION WITH HYDROGEN WILL BE STUDIED AT DIFFERENT LENGTH SCALES. AT THE NANOSCALE, AB-INITIO TECHNIQUES SUCH AS DENSITY FUNCTIONAL THEORY WILL BE USED FIRST TO OBTAIN THE ELASTIC PROPERTIES OF THE HEAS FOR A RANGE OF COMPOSITIONS. THESE TECHNIQUES WILL ALSO PROVIDE THE STACKING FAULT ENERGIES, DIFFUSION BARRIERS AND THE INTERACTION ENERGIES OF HYDROGEN ATOMS IN DIFFERENT POSITIONS OF THE HEA SUPERLATTICE. THEN, A KINETIC MONTECARLO CODE WILL BE DEVELOPED TO STUDY HYDROGEN DIFFUSION AND ABSORPTION IN A CRYSTAL, CONSIDERING THE INTERACTIONS OF HYDROGEN WITH THE HEA LATTICE INCLUDING POINT AND LINE DEFECTS. THE DATA RESULTING FROM THESE SIMULATIONS WILL BE USED TO PROVIDE A FAST ESTIMATION OF THE EMBRITTLEMENT OF THE HEAS CONSIDERED, IN ORDER TO ASSIST THE DEFINITION OF FINAL COMPOSITIONS AND TO OBTAIN A COARSE-GRAINED DESCRIPTION OF THE DIFFUSION OF HYDROGEN TO BE USED AT THE MESO- AND MACRO-SCALES. AT THE MESOSCALE, POLYCRYSTALLINE HOMOGENIZATION BASED ON THE FAST FOURIER TRANSFORM AND CRYSTAL PLASTICITY THEORY WILL BE USED TO OBTAIN THE POLYCRYSTALLINE HOMOGENIZED RESPONSE AND FRACTURE ENERGY. FINALLY, AT THE MACRO-SCALE, NUMERICAL MODELS WILL BE FORMULATED AND IMPLEMENTED FOR STATIONARY AND TRANSIENT COUPLED STRESS-DIFFUSION THAT ACCOUNT FOR INTERSTITIAL AND TRAPPED HYDROGEN IN HEAS, MODULATED BY STRESS TRIAXIALITY AND TEMPERATURE. THE MACROSCOPIC MECHANO-CHEMICAL MATERIAL BEHAVIOUR WILL BE OBTAINED FROM NANO- AND -MESOSCOPIC RESULTS TOGETHER WITH EXPERIMENTAL RESULTS FROM OTHER SUB-PROJECTS. BAYESIAN CALIBRATION WILL BE USED TO OPTIMIZE THE VALUES OF THE MODEL PARAMETERS AND QUANTIFY THEIR UNCERTAINTY. THEN, PHASE-FIELD FRACTURE MODELS WILL BE DEVELOPED AND COUPLED WITH THE STRESS-DIFFUSION RESULTS TO PREDICT TOUGHNESS AS A FUNCTION OF HYDROGEN CONTENT. THE PROJECT WILL END WITH A FINITE ELEMENT SIMULATION OF A COMPLETE VESSEL

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