The force-based quasicontinuum (QCF) approximation is a nonconservative atomistic/continuum hybrid model for the simulation of defects in crystals. We present an a priori error analysis of the QCF method, applied to a one-dimensional periodic chain, that is valid for an arbitrary interaction range, large deformations, and takes coarse-graining into account. Our main tool in this analysis is a n...

Monte Carlo simulations are reported for an atomistic model of heteroepitaxial growth. Dislocations are excluded but lattice misfit is assumed to encourage atom detachment from islands by reducing the barrier for this process by a morphology-dependent strain

Small-angle X-ray and neutron scattering techniques characterize proteins in solution and complement high-resolution structural studies. They are of particular utility when large proteins cannot be crystallized or when the structure is altered by solution conditions. Atomistic models of the averaged structure can be generated through constrained modelling, a technique in which known domain or s...

Despite decades of study, the atomic-scale mechanisms of fatigue crack growth remain elusive. Here we use the coupled atomistic–discrete dislocation method, a multiscale simulation method, to examine the influence of dislocation glide resistance on near-threshold fatigue crack growth in an aluminum alloy. The simulations indicate that the threshold increases with an increase in dislocation glid...

This paper is devoted to a new finite element consistency analysis of Cauchy– Born approximations to atomistic models of crystalline materials in two and three space dimensions. Through this approach new “atomistic Cauchy–Born” models are introduced and analyzed. These intermediate models can be seen as first level atomistic/quasicontinuum approximations in the sense that they involve only shor...

Atomistic simulation can provide kinetic and dynamical insight into the fundamental component processes underlying both mass-transport and plasticity within a solid. To directly extrapolate atomistic simulation results to the experimental time-scale is however difficult and remains a general challenge to the atomistic modelling community. This is particularly the case when performing simulation...