Project description
Efficient alloy design with advanced phase diagram modelling
Designing Multi-Principal Element Alloys (MPEA) requires precise phase diagrams, which dictate alloy properties. Traditionally, these diagrams are derived through costly experiments and semi-empirical calculations, limiting efficiency and innovation. The current methods are not only resource-intensive but also time-consuming, hindering the optimisation of these materials for engineering applications. An efficient approach is needed to accelerate alloy development and market readiness. Funded by the Marie Skłodowska-Curie Actions programme, the PD-MPEA project will combine first-principles calculations with the Calphad methodology. Specifically, it will determine the Gibbs free energies of alloys and create thermodynamic databases to predict phase diagrams. This strategy will enhance the performance of MPEAs like NiCrCo and NiCrCoFe, bringing them to market faster.
Objective
MultiPrincipal Element Alloys (MPEA) have emerged as a novel class of materials with broad potential applications in engineering fields due to their unprecedented properties. The phase diagrams, essential for designing these alloys, have been traditionally obtained through costly experiments and Calphad calculations based on semi-empirical functions. In this project, a novel methodology is presented to determine the phase diagrams of MPEA by combining the first principles calculations and the Calphad methodology. The strategy is based on two main pillars. Firstly, first principles calculations based on density functional theory in combination with the cluster expansion formalism and Monte Carlo simulations will be used to determine the Gibbs free energies of binaries and ternaries alloys including the contributions of configurational, vibrational and magnetic entropy. Secondly, this information will be used as input to create thermodynamic databases that will be used to predict the phase diagrams of MPEA following the Calphad methodology. This strategy will be demonstrated in NiCrCo and NiCrCoFe MPEAs. The approach developed in this proposal will provide a roadmap to calculate accurate phase diagrams of any MPEA, a fundamental step to optimize the performance of these alloys and accelerate their introduction into the market. The applicant will transfer her expertise and international connection in the field of thermodynamic modelling through Calphad to the host institute. She will work with researchers of the host institution to prompt new areas of research that can attract new funding and receive regular training on transferable skills. All these activities will enlarge her portfolio of skills and will ensure further development of her career.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences computer and information sciences databases
- natural sciences computer and information sciences computational science
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA)
MAIN PROGRAMME
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Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships
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Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) HORIZON-MSCA-2023-PF-01
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
28906 Getafe
Spain
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.