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) First-principles study of tensile and shear strength of Fe-Al and α-AlFeSi intermetallic compound interfaces. 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) Interoperability architecture for bridging computational tools: Application to steel corrosion in concrete. Modelling and Simulation in Materials Science and Engineering. vol. 28.
- (2020) Structure, hydration, and chloride ingress in C-S-H: Insight from DFT calculations. Cement and Concrete Research. vol. 129.
- (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).
- (2018) A First-Principles Study of the Al (001)/Fe(0-11) Interface. Materials Science Forum. vol. 941.
- (2018) DFT calculations based insight into bonding character and strength of Fe2Al5 and Fe4Al13 intermetallics at Al-Fe joints. Procedia Manufacturing. vol. 15.
- (2018) Multi-scale modelling of titanium diboride degradation using crystal elasticity model and density functional theory. The Minerals, Metals & Materials Series.
- (2018) Atomic structures of precipitates in Al–Mg–Si alloys with small additions of other elements. Advanced Engineering Materials. vol. 20:1800125 (7).
- (2018) Transport of sodium in TiB2 materials investigated by a laboratory test and DFT calculations. The Minerals, Metals & Materials Series.
- (2017) Directionality and column arrangement principles of precipitates in Al-Mg-Si-(Cu) and Al-Mg-Cu linked to line defect in Al. Materials Science Forum. vol. 877.
- (2017) Morphological transition of α-Mg dendrites during near-isothermal solidification of a Mg-Nd-Gd-Zn-Zr casting alloy. The Minerals, Metals & Materials Series. vol. Part F8.
- (2017) The atomic simulation environment - A Python library for working with atoms. Journal of Physics: Condensed Matter. vol. 29:273002 (27).
- (2017) Atomistic details of precipitates in lean Al–Mg–Si alloys with trace additions of Ag and Ge studied by HAADF-STEM and DFT. Philosophical Magazine. vol. 97 (11).