Peter Gumbsch

TL;DR: A simple local atomic structure optimization algorithm which is significantly faster than standard implementations of the conjugate gradient method and often competitive with more sophisticated quasi-Newton schemes typically used in ab initio calculations is introduced.

TL;DR: In this paper, Jin et al. considered purely stress-driven interactions between 60° non-screw lattice dislocation and coherent twin boundary (CTB) via molecular dynamics simulations for three face-centered cubic (fcc) metals, Cu, Ni and Al.

TL;DR: In this paper, a new method for combined finite-element and atomistic analysis of crystal defects has been developed, where the coupling between the atomistic core and the surrounding continuum is described in terms of non-local elasticity theory.

TL;DR: In this paper, the interaction between screw dislocations and coherent twin boundaries has been studied by means of molecular dynamics simulations for Al, Cu and Ni, and it was shown that screw dislocation approaching the coherent twin boundary from one side may either propagate into the adjacent twin grain by cutting through the boundary or it may dissociate within the boundary plane.

TL;DR: Atomistic simulations reproduce the experimental observations of layer-dependent friction and transient frictional strengthening on graphene and reveal that the evolution of static friction is a manifestation of the natural tendency for thinner and less-constrained graphene to re-adjust its configuration as a direct consequence of its greater flexibility.