A comparison of displacement cascades in copper and iron by molecular dynamics and its application to microstructural evolution

Modeling Microstructure and Irradiation Effects

“…One usually agrees on the fact that the final simulation temperature rise scarcely influences the defect population generated in displacement cascades. Indeed, according to Phythian et al, [59] the drift temperature dependence of the residual defects and the defect clustering fraction is weak. This was confirmed by Gao et al, [60] who investigated the problem very thoroughly.…”

“…It is usually taken to be of the order of 10 À17 seconds and can be increased to 10 À15 seconds during the cooling of the cascade. In metals, some common approximations are often made such as not taking into account the electron-phonon coupling (EPC) [48,59] and not damping the boundary atoms to extract heat or attenuate the outgoing pressure wave. One usually agrees on the fact that the final simulation temperature rise scarcely influences the defect population generated in displacement cascades.…”

“…Fe, because of its industrial role, is one of the most investigated materials, and displacement cascades were modeled in pure Fe for more than 45 years. [13,48,[58][59][60][71][72][73][74] Fe alloys, chosen both because of their industrial interest but mainly because of their interatomic potentials, have also been intensively investigated. Because of the predominant role of Cu in the embrittlement of the pressure vessel steels discovered more than 40 years ago, [75][76][77] the first simulations of displacement cascades in dilute Fe alloys were done in Fe-Cu dilute alloys.…”

Kinetic Monte Carlo Annealing Simulation of Cascade Damage in α-Fe

“…Molecular dynamics with a proper interatomic potential is the only theoretical tool that can model such cascade damage, and it is extensively applied for this purpose. [1][2][3] Although computer technology development has dramatically improved the computational efficiency of molecular dynamics simulations, the number of atoms and the temporal length molecular dynamics can deal with are typically ~10 7 atoms and ~10 -10 s, respectively. It is consequently obvious that the usage of molecular dynamics (MD) is limited for practical prediction of microstructural evolution.…”

Understanding the Role of Defect Production in Radiation Embrittlement of Reactor Pressure Vessels

“…Embrittlement is caused by yield stress increases introduced by these hardening centers (hence the terms "embrittlement" and "hardening" are used interchangeably in the remainder of the paper). As available computing power increases, atomistic simulations of microstructural evolution such as molecular dynamics (MD) and kinetic Monte Carlo have become more practical [5][6][7][8][9][10]. While offering the potential to eventually supplant mean-field rate theory, , these approaches are in their early application stages and are subject to current computational and physical limitations (e.g.…”