Finite-temperature non-equilibrium quasi-continuum analysis of nanovoid growth in copper at low and high strain rates

• Dynamic void growth in copper under strain rates ranging from moderate to high has been studied.
• Access to lower strain rates by accounting for thermal vibrations in an entropic sense is gained.
• Access to large computational cells by means of spatial coarse-graining using the quasicontinuum method is provided.
• Precise mechanisms underlying dislocation emission from the nanovoids during cavitation are elucidated.

We study dynamic nanovoid growth in copper single crystals under prescribed volumetric strain rates ranging from moderate (∊̇=105s-1) to high (∊̇=1010s-1). We gain access to lower strain rates by accounting for thermal vibrations in an entropic sense within the framework of maximum-entropy non-equilibrium statistical mechanics. We additionally account for heat conduction by means of empirical atomic-level kinetic laws. The resulting mean trajectories of the atoms are smooth and can be integrated implicitly using large time steps, greatly in excess of those required by molecular dynamics. We also gain access to large computational cells by means of spatial coarse-graining using the quasicontinuum method. On this basis, we identify a transition, somewhere between 107 and 108 s−1, between two regimes: a quasistatic regime characterized by nearly isothermal behavior and low dislocation velocities; and a dynamic regime characterized by nearly adiabatic conditions and high dislocation velocities. We also elucidate the precise mechanisms underlying dislocation emission from the nanovoids during cavitation. We additionally investigate the sensitivity of the results of the analysis to the choice of interatomic potential by comparing two EAM-type potentials.