Massively parallel molecular dynamics simulations with EAM potentials

Interactions between dislocations and irradiation-induced defects in light water reactor pressure vessel steels

“…The simulations were carried out in pure a Fe or a binary Fe-Cu alloys with the molecular dynamics code DYMOKA developed by EDF [52]. The EAMtype Fe, Cu and Fe-Cu atomic potentials used for the simulations were developed by Ludwig et al [53] and hardened by EDF for simulation of displacement cascades.…”

RPV-1: A Virtual Test Reactor to simulate irradiation effects in light water reactor pressure vessel steels

“…[81]); it is written in C language. For the building of RPV-1, its parallel version was used to simulate displacement (sub)-cascades in iron as well as the interactions between hardening defects and a screw dislocation.…”

Vacancy dislocation loops in zirconium and their interaction with self-interstitial atoms

“…The MD code we use, DYMOKA [16], is a modified version of the code CDCMD [17] developed to perform Metropolis Monte Carlo and classical MD modeling. NewtonÕs equations of motion are integrated using a fifth order Gear predictor-corrector algorithm.…”