Stability of vacancy-type defect clusters in Ni based on first-principles and molecular dynamics simulations

Modeling Salt-Material Interactions in Molten Salt Reactors: Opportunities and Path Forward

“…While gaining a better understanding of these local forces and interactions between individual atoms would certainly be considered an accomplishment and provide useful data, they are not the only feature of bulk alloy behaviors that can be investigated with atomistic modelling. Just as AIMD and IPMD methods were suggested to model diffusion coefficients in Region I molten salts, several studies can be found demonstrating similar types of calculations for the diffusion of atoms and defects in bulk alloys [34][35][36][37][38][39]. These types simulations could provide an evaluation of diffusion coefficients at reactor temperatures and potentially offer an understanding of the relative transport mechanics of individual alloy components and salt contaminates in both the bulk region and along grain boundaries.…”

Non-Equilibrium Thermal Transport: A Review of Applications and Simulation Approaches

“…TTM-MD has proved to be successful in predicting the thermal transport in metallic systems. [66][67][68][69] Phonon-phonon non-equilibrium in single materials In addition to local thermal non-equilibrium between electrons and phonons, different phonon branches in a single material can also be driven into thermal non-equilibrium. The observation of non-p-p equilibrium dates back to 1980's when the "hot phonon bottleneck" was observed for photoexcited semiconductors.…”

Atomistic insights of a chemical complexity effect on the irradiation resistance of high entropy alloys

“…EAMCs and HEAs in general have better radiation resistance than pure metals and conventional alloys [23,24]. The reason could attribute to their lattice distortion and sluggish diffusion effects [25][26][27][28], which reduced the migration and diffusion of defects.…”

“…EAMCs and HEAs in general have better radiation resistance than pure metals or conventional alloys. 23,24 This could be attributed to their lattice distortion and sluggish diffusion effects, 25–28 which reduce the migration and diffusion of defects. Wang et al 29 studied the irradiation of CoCrCuFeNi HEA under different doses of He + ion beams.…”