4 papers
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 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…