NOMATEN HYBRID-SEMINAR November 20: A multiscale approach to the study of cementite and ferrite structures

Date
2025-11-20, 11:30

NOMATEN HYBRID-SEMINAR

online: https://meet.goto.com/NCBJmeetings/nomaten-seminar
In-person: NOMATEN seminar room (102)

Thursday, NOVEMBER 20th  2025 11:30 AM (CET)

A multiscale approach to the study of cementite and ferrite structures

Pablo Canca, PhD
University of Granada, Spain

 

Abstract:

One of the materials that will be investigated in the IFMIF-DONES facility is EUROFER97, a reduced activation ferritic/martensitic (RAFM) steel and a European reference steel for the structural components of DEMO.
It is now well-established that defects generated under neutron irradiation strongly affect mechanical properties, and thus, the material’s performance. In particular, while C impurities significantly influence point-defect evolution in Fe-based alloys, many aspects of the mechanisms governing the arrangement of C atoms in a bcc-Fe lattice remain unclear. Our objective is to explore the configuration adopted by C in the presence of cementite, a common carbide that precipitates in steels. To achieve this, we use Density Functional Theory (DFT) calculations and Molecular Dynamics simulations (MD).
Our primary focus lies on the bcc-Fe – Cementite (α/θ) interface, since understanding the behavior and properties of these structures is crucial, as carbides can emit C atoms, which can alter the evolution of defects generated during irradiation. However, simulating interfaces typically requires tens of thousands of atoms, making them impossible to study directly with DFT. For this work, we incorporate a combined DFT and MD methodology for the study of α/θ interfaces. Furthermore, we implement a Machine Learning Interatomic Potential trained for the study of these systems and use the ferrite/cementite system for validation.
 

 

Bio:

I studied Physics at the University of Granada (2015-2020). I did a Master on Solar Photovoltaic Energy at the Universidad Politécnica de Madrid, focusing on the application of atomistic simulations for the development of perovskite solar cells. I did my PhD at the University of Granada under the supervision of Dr Blanca Biel (UGR) and Dr Christophe Ortiz (CIEMAT), titled Ab initio study of C-related defects in α-Fe materials of interest for fusion. E-mail: pcanca@ugr.es

 

 

 

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This project has received funding from the European Union Horizon 2020 research and innovation
programme under grant agreement No 857470 and from European Regional Development Fund
via Foundation for Polish Science International Research Agenda PLUS programme grant
No MAB PLUS/2018/8.
Poland
The project is co-financed from the state budget within the framework of the undertaking of the Minister of Science and Higher Education "Support for the activities of Centers of Excellence established under Horizon 2020".

Grant: 5 143 237,70 EUR
Total value: 29 971 365,00 EUR
Date of signing the funding agreement: December 2023

The purpose of the undertaking is to support entities of the higher education and science system that have received funding from the European Union budget in the competition H2020-WIDESPREAD-2018-2020/WIDESPREAD-01-2018-2019: Teaming Phase 2. in the preparation, implementation and updating of activities, maintenance of material resources necessary for carrying out activities, acquisition and modernization of scientific and research apparatus, maintenance and development of personnel potential necessary for the implementation of activities, and dissemination of the results of scientific activities.