Preventing Radiation Damage: Inside a nuclear reactor, long-term exposure to radiation causes structural damage and limits the lifetimes of the reactor components. Bai et al. (p. 1631 ; see the Perspective by Ackland ) now show, using three simulation methods able to cover a wide range of time and length scales, that grain boundaries in copper can act as sinks for radiation-induced defects. The boundaries are able to store up defects, in the form of interstitials, which subsequently annihilate with vacancies in the bulk. This recombination mechanism has a lower energy barrier than the bulk equivalent, and so provides a lower-cost route for the copper to self-heal.

We present a simple approach to calculate the solid-liquid interfacial free energy. This new method is based on the classical nucleation theory. Using the molecular dynamics simulation, we employ spherical crystal nuclei embedded in the supercooled liquids to create an ideal model of a homogeneous nucleation. The interfacial free energy is extracted by fitting the relation between the critical nucleus size and the reciprocal of the critical undercooling temperature. The orientationally averaged interfacial free energy is found to be 0.302±0.002 (in standard LJ unit). The temperature dependence of the interfacial free energy is also obtained in this work. We find that the interfacial free energy increases slightly with increasing temperature. The positive temperature coefficient of the interfacial free energy is in qualitative agreement with Spaepen’s analysis [Solid State Phys. 47, FS181 (1994)] and Turnbull’s empirical estimation [J. Appl. Phys. 21, 1022 (1950)].

We investigate the role that the atomic structure of grain boundaries in Cu has in the interaction with point defects produced during irradiation. We focus on three aspects of boundary-defect interaction: how defects interact with pristine boundaries, how boundaries modify defect production during collision cascades, and how defects interact with damaged boundaries. We find that there are generic features common to most boundaries, including biased absorption of interstitials over vacancies during collision cascades and strong interactions with vacancies for interstitial-loaded boundaries. However, we find that the magnitude of these behaviors depends strongly on the atomic structure of the boundary. In particular, the biased absorption is much stronger for a high-angle twist boundary and smallest for a more general twist-asymmetric tilt boundary. Further, the strength of boundary-defect interactions is also sensitive to the boundary structure. We conclude that the sink strength of grain boundaries for interacting with point defects is not an intrinsic property of the boundary but rather depends on the irradiation conditions through the absorbed defect content at the boundary.

A direct test of classical nucleation theory (CNT) is made using molecular-dynamics simulations. The relation between critical nucleus size and undercooling temperature is extracted and the result yields the solid-liquid interfacial energy. It is shown that the CNT, within the assumptions made for spherical nucleus in supercooled liquid, is valid in the critical regime of nucleation for a large range of undercooling and nucleus size.