Although grain boundaries can serve as effective sinks for radiation-induced defects such as interstitials and vacancies, the atomistic mechanisms leading to this enhanced tolerance are still not well understood. With the use of three atomistic simulation methods, we investigated defect-grain boundary interaction mechanisms in copper from picosecond to microsecond time scales. We found that grain boundaries have a surprising "loading-unloading" effect. Upon irradiation, interstitials are loaded into the boundary, which then acts as a source, emitting interstitials to annihilate vacancies in the bulk. This unexpected recombination mechanism has a much lower energy barrier than conventional vacancy diffusion and is efficient for annihilating immobile vacancies in the nearby bulk, resulting in self-healing of the radiation-induced damage.

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)].

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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.

As a potential first-wall fusion reactor material, tungsten will be subjected to high radiation flux and extreme mechanical stress. We propose that under these conditions, coupled grain boundary (GB) motion, in some cases enhanced by interstitial loading, can lead to a radiation-damage healing mechanism, in which a large stress activates coupled GB motion, and the GB sweeps up the defects, such as voids and vacancies, as it passes through the material. The stress-induced mobility characteristics of a number of GBs in tungsten are examined to investigate the likelihood of this scenario.

Melting in solids containing nanovoids is studied via molecular dynamics simulation, and the finite size effects are treated with different size systems. For the first time, we have found four typical stages in void melting that are different from the melting of bulk materials and nanoparticles. Melting in each of the stages is governed by the interplay among different thermodynamic mechanisms arising from the changes in the interfacial free energies, the curvature of the interface, and the elastic energy induced by the density change at melting. As a result, the local melting temperatures show a strong dependence on the void size, which is the root cause of the observed complex hierarchical melting sequence.

The thermodynamic and kinetic behaviors for solid superheating and liquid supercooling were critically examined and compared via molecular-dynamics simulations. It is shown that the large elastic energy associated with internal melting and solid-liquid interface disorder play important roles in superheating. The growth rate is anisotropic for supercooling, but isotropic for superheating. Supercooling can be well described by the classical nucleation theory, whereas superheating shows many exceptions. The underlying mechanisms for these differences are discussed.