Background and activities
Main activities includes modelling at electronic, atomistic and microstructure scales with a main focus on Aluminium.
Scientific, academic and artistic work
A selection of recent journal publications, artistic productions, books, including book and report excerpts. See all publications in the database
- (2021) Precipitation processes and structural evolutions of various GPB zones and two types of S phases in a cold-rolled Al-Mg-Cu alloy. Materials & design. vol. 199.
- (2021) Data Management Plans: the Importance of Data Management in the BIG-MAP Project. Batteries & Supercaps.
- (2021) First-principles study of tensile and shear strength of an Fe2Al5//Fe interface. Computational Materials Science. vol. 192.
- (2021) Modified embedded atom method potential for Fe-Al intermetallics mechanical strength: A comparative analysis of atomistic simulations. Physica. B, Condensed matter. vol. 618.
- (2021) First-principles study of tensile and shear strength of Fe-Al and α-AlFeSi intermetallic compound interfaces. Computational Materials Science. vol. 187:110058.
- (2021) The Role of Grain Boundary Precipitates during Intergranular Fracture in 6xxx Series Aluminium Alloys. Metals.
- (2020) Fully resolved strain field of the β’’ precipitate calculated by density functional theory. Computational Materials Science. vol. 187.
- (2020) First principle calculations of pressure dependent yielding in solute strengthened aluminium alloys. Computational Materials Science. vol. 184.
- (2020) Unique hybrid precipitate structures forming in an Al–Cu–Mg–Si alloy. Journal of Alloys and Compounds. vol. 826.
- (2020) Ab-initio study of atomic structure and mechanical behaviour of Al / Fe intermetallic interfaces. Computational Materials Science. vol. 174.
- (2020) Atomic structure of solute clusters in Al-Zn-Mg alloys. Acta Materialia. vol. 205.
- (2020) Interoperability architecture for bridging computational tools: Application to steel corrosion in concrete. Modelling and Simulation in Materials Science and Engineering. vol. 28.
- (2020) Mechanical Testing Ontology for Digital-Twins: a roadmap based on EMMO. CEUR Workshop Proceedings.
- (2020) Structure, hydration, and chloride ingress in C-S-H: Insight from DFT calculations. Cement and Concrete Research. vol. 129.
- (2020) Modelling the Age-Hardening Precipitation by a Revised Langer and Schwartz Approach with Log-Normal Size Distribution. Metallurgical and Materials Transactions A. vol. 51 (9).
- (2019) Atomistic approach to simulate kink migration and kink-pair formation in silicon: The kinetic activation-relaxation technique. Physical review B (PRB). vol. 100 (15).
- (2019) Precipitation behavior in an Al-Cu-Mg-Si alloy during ageing. Materials Science & Engineering: A. vol. 767.
- (2019) A transmission electron microscopy study of precipitate phases that form during operation in a heat exchanger alloy. Materials Characterization. vol. 149.
- (2019) The effect of heavy deformation on the precipitation in an Al-1.3Cu-1.0Mg-0.4Si wt.% alloy. Materials & design. vol. 186.
- (2018) Precipitates in aluminium alloys. Advances in Physics: X. vol. 3 (1).