Dynamic instability in intergranular fracture.

A molecular-dynamics model for crack propagation under steady-state conditions is used to study dynamic instabilities along a grain boundary in aluminum that occur when the crack speed approaches 1/3 of the material's Rayleigh wave speed. Instead of crack branching, as is characteristic for a crack propagating in a homogeneous environment, the instability of an intergranular crack results in a periodic series of dislocation bursts. These bursts limit the crack speed and produce velocity oscillations with a large increase in energy dissipation that increases the grain boundary toughness.

Deformation-mechanism map for nanocrystalline metals by molecular-dynamics simulation.

Molecular-dynamics simulations have recently been used to elucidate the transition with decreasing grain size from a dislocation-based to a grain-boundary-based deformation mechanism in nanocrystalline f.c.c. metals. This transition in the deformation mechanism results in a maximum yield strength at a grain size (the 'strongest size') that depends strongly on the stacking-fault energy, the elastic properties of the metal, and the magnitude of the applied stress. Here, by exploring the role of the stacking-fault energy in this crossover, we elucidate how the size of the extended dislocations nucleated from the grain boundaries affects the mechanical behaviour. Building on the fundamental physics of deformation as exposed by these simulations, we propose a two-dimensional stress-grain size deformation-mechanism map for the mechanical behaviour of nanocrystalline f.c.c. metals at low temperature. The map captures this transition in both the deformation mechanism and the related mechanical behaviour with decreasing grain size, as well as its dependence on the stacking-fault energy, the elastic properties of the material, and the applied stress level.

The electrostatic persistence length of polymers beyond the OSF limit.

We use large-scale Monte Carlo simulations to test scaling theories for the electrostatic persistence length l(e) of isolated, uniformly charged polymers with Debye-Hückel intrachain interactions in the limit where the screening length kappa(-1) exceeds the intrinsic persistence length of the chains. Our simulations cover a significantly larger part of the parameter space than previous studies. We observe no significant deviations from the prediction l(e) proportional to kappa(-2) by Khokhlov and Khachaturian which is based on applying the Odijk-Skolnick-Fixman theories of electrostatic bending rigidity and electrostatically excluded volume to the stretched de Gennes-Pincus-Velasco-Brochard polyelectrolyte blob chain. A linear or sublinear dependence of the persistence length on the screening length can be ruled out. We show that previous results pointing into this direction are due to a combination of excluded-volume and finite chain length effects. The paper emphasizes the role of scaling arguments in the development of useful representations for experimental and simulation data.

Conformations of random polyampholytes

We study the size R(g) of random polyampholytes (i.e., polymers with randomly charged monomers) as a function of their length N. All results of our extensive Monte Carlo simulations can be rationalized in terms of the scaling theory we develop for the Kantor-Kardar necklace model, although this theory neglects the quenched disorder in the charge sequence along the chain. We find approximately N1/2. The elongated globule model, the initial predictions of both Higgs and Joanny ( approximately N1/3) and Kantor and Kardar ( approximately N), and previous numerical estimates are ruled out.