63 citations · 284 across the 11 of their papers we have counts for
11 papers
The impact of alloying elements on the precipitation stability and kinetics in iron based alloys: An atomistic study
Giovanni Bonny, Christophe Domain, Nicolas Castin +2
Iron based industrial steels typically contain a large number of alloying elements, even so-called low alloyed steels. Under irradiation, these alloying elements form clusters that…
A blueprint for a Digital-Analog Variational Quantum Eigensolver using Rydberg atom arrays
Antoine Michel, Sebastian Grijalva, Loïc Henriet +2
We address the task of estimating the ground-state energy of Hamiltonians coming from chemistry. We study numerically the behavior of a digital-analog variational quantum eigensolv…
Atomistic Investigation of Elementary Dislocation Properties Influencing Mechanical Behaviour of alloy and alloy
Ayobami Daramola, Anna Fraczkiewicz, Giovanni Bonny +4
In this work, molecular dynamics (MD) simulations were used to investigate elementary dislocation properties in a Co-free high entropy (HEA) model alloy ($Cr_{15}Fe_{46}Mn_{17}Ni_{…
Multiscale modelling in nuclear ferritic steels: from nano-sized defects to embrittlement
N. Castin, G. Bonny, M. J. Konstantinović +12
Radiation-induced embrittlement of nuclear steels is one of the main limiting factors for safe long-term operation of nuclear power plants. In support of accurate and safe reactor…
Development of a Plasticity-oriented Interatomic Potential for CrFeMnNi High Entropy Alloys
Ayobami Daramola, Giovanni Bonny, Gilles Adjanor +3
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed po…
Solute-point defect interactions, coupled diffusion, and radiation induced segregation in fcc nickel
E. Toijer, L. Messina, C. Domain +3
Radiation-induced segregation (RIS) of solutes in materials exposed to irradiation is a well-known problem. It affects the life-time of nuclear reactor core components by favouring…
Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloys
Jan S. Wróbel, Marcin R. Zemła, Duc Nguyen-Manh +5
Point defects in body-centred cubic Fe, Cr and concentrated random magnetic Fe-Cr are investigated using density functional theory and theory of elasticity. The volume of a substit…
The dominant mechanisms for the formation of solute-rich clusters in low-Cu steels under irradiation
N. Castin, G. Bonny, A. Bakaev +6
The formation of nano-sized, coherent, solute-rich clusters (NSRC) is known to be an important factor causing the degradation of the macroscopic properties of steels under irradiat…
Smart energy models for atomistic simulations using a DFT-driven multifidelity approach
Luca Messina, Alessio Quaglino, Alexandra Goryaeva +5
The reliability of atomistic simulations depends on the quality of the underlying energy models providing the source of physical information, for instance for the calculation of mi…
Sink strength calculations of dislocations and loops using OKMC
Ville Jansson, Lorenzo Malerba, Andrée De Backer +2
We calculate the sink strength of dislocations and toroidal absorbers using Object Kinetic Monte Carlo and compare with the theoretical expressions. We get good agreement for dislo…
Atomic structure of grain boundaries in iron modeled using the atomic density function
O. Kapikranian, H. Zapolsky, Ch. Domain +4
A model based on the continuous atomic density function (ADF) approach is applied to predict the atomic structure of grain boundaries (GBs) in iron. Symmetrical [100] and [110] til…