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We present a new mechanism--discovered using molecular dynamics simulations--that leads to complete healing of nanocracks. This mechanism relies on the generation of crystal defects known as disclinations by migrating grain boundaries. Crack healing by disclinations does not require any compressive loads applied normal to the crack faces and even occurs under monotonic tensile loading. By closing small cracks and suppressing the propagation of others, this mechanism may provide a novel way of mitigating internal damage that influences ductility in nanocrystalline metals.

We use molecular dynamics simulations to show that glass transition in a model phase separating amorphous alloy, Cu(50)Nb(50), occurs by gelation. At the glass transition, a mechanically stiff, percolating network of atoms with icosahedral local packing forms at the interfaces between compositionally enriched regions. This low-energy network halts coarsening of the phase-separated structure and imparts shear resistance. These features of glass transition are remarkably similar to gelation processes in polymeric and colloidal gels.

He implanted into metals precipitates into nanoscale bubbles that may later grow into voids, degrading the properties of engineering alloys. Using multiscale modeling, we show that a different class of He precipitates may form at semicoherent interfaces: nanoscale platelets. These platelets grow by wetting high-energy interface regions, remain stable under irradiation, and reduce He-induced swelling. Stable storage of He at interfaces may impart unprecedented He resistance to future structural materials.

We use atomistic simulations to show that upon removal or insertion of atoms, misfit dislocations in Cu-Nb interfaces shift between two adjacent planes, forming pairs of extended jogs. Different jog combinations give rise to interface structures with unlike densities but nearly degenerate energies, making Cu-Nb interfaces virtually inexhaustible sinks for radiation-induced point defects and catalysts for efficient Frenkel pair recombination.

Molecular dynamics simulations show that plastic deformation of amorphous Si modeled by the Stillinger-Weber potential is very sensitive to the density of the initial unstressed state. Low-density systems exhibit a pronounced yield phenomenon, strain softening, and a dramatic drop in pressure during deformation at a constant volume. This behavior is explained by the presence in every system of a certain concentration of solidlike and liquidlike components, the latter being denser and more amenable to plastic flow.