44 citations · 77 across the 8 of their papers we have counts for
9 papers
A Gaussian process coarse-grained potential for Na-montmorillonite
Yalda Pedram, Yaoting Zhang, Laurent Brochard +2
Hydraulic transport in compacted bentonite is diffusion-controlled and governed by the hydration and microstructure of sodium montmorillonite (Na-MMT). Experiments cannot resolve h…
A unified moment tensor potential for silicon, oxygen, and silica
Karim Zongo, Hao Sun, Claudiane Ouellet-Plamondon +1
Si and its oxides have been extensively explored in theoretical research due to their technological and industrial importance. Simultaneously describing interatomic interactions wi…
Investigating the effect of Cu sorption in montmorillonite using density functional theory and molecular dynamics simulations
Yalda Pedram, Yaoting Zhang, Scott Briggs +4
Montmorillonite (MMT) is the main mineral component of bentonite, which is currently proposed as a sealing material in deep geological repositories (DGRs) for used nuclear fuel. In…
A set of moment tensor potentials for zirconium with increasing complexity
Yu Luo, Jason A. Meziere, German D. Samolyuk +3
Machine learning force fields (MLFFs) are an increasingly popular choice for atomistic simulations due to their high fidelity and improvable nature. Here, we propose a hybrid small…
A molecular dynamics study of path-dependent grain boundary properties in nanocrystals prepared using different methods
Hao Suna, Laurent Karim Béland
Grain boundaries are thermodynamically unstable. Hence, their properties should be path-dependent: grain boundaries in nanocrystals prepared using different methods might exhibit d…
Interstitialcy-based reordering kinetics of NiAl precipitates in irradiated Ni-based super alloys
Keyvan Ferasat, Thomas D. Swinburne, Peyman Saidi +3
Neutron irradiation tends to promote disorder in ordered alloys through the action of the thermal spikes that it generates, while simultaneously introducing point defects and defec…
Kinetic Activation-Relaxation Technique and Self-Evolving Atomistic Kinetic Monte Carlo: Comparison of on-the-fly kinetic Monte Carlo algorithms
Laurent K Béland, Yuri Osetskiy, Roger Stoller +1
We present a comparison of the kinetic Activation-Relaxation Technique (k-ART) and the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC), two off-lattice, on-the-fly kinetic Mon…
Slow relaxation of cascade-induced defects in Fe
Laurent Karim Béland, Yuri Osetskiy, Roger E. Stoller +1
On-the-fly kinetic Monte Carlo (KMC) simulations are performed to investigate slow relaxation of non-equilibrium systems. Point defects induced by 25 keV cascades in -Fe are sho…
Understanding long-time vacancy aggregation in iron: a kinetic activation-relaxation technique study
Peter Brommer, Laurent Karim Béland, Jean-François Joly +1
Vacancy diffusion and clustering processes in body-centered-cubic (bcc) Fe are studied using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo…