Impingement of edge dislocations on atomically rough contacts.pdfVIP

Computational Materials Science 128 (2017) 310–319 Contents lists available at ScienceDirect Computational Materials Science journal homepage: /locate/commatsci Editor’s Choice Impingement of edge dislocations on atomically rough contacts R.J. Dikken, B.J. Thijsse, L. Nicola ? Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628CD Delft, The Netherlands article info Article history: Received 4 August 2016 Received in revised form 25 October 2016 Accepted 12 November 2016 Available online 18 December 2016 Keywords: Contact Atomic scale roughness Dislocation pile-up Molecular dynamics abstract The impingement of edge dislocations on nano-scale interfaces formed when bringing in contact aluminum crystals is investigated using molecular dynamics simulations. Dislocations, inserted in the bottom crystal, glide towards the contact when the two crystals are pressed together. There, dislocations are absorbed and upon further loading new dislocations are nucleated from the impinging site. Absorption and nucleation are events that affect the length of dislocation pile-ups and therefore the plastic behavior of crystals under contact loading. While it is possible to track absorption and nucleation at the nano-scale with molecular dynamics simulations, larger scale models, which are suitable to study plasticity, do not have the right resolution and neglect these events. The goal of this work is to gain a better understanding of dislocation impingement and to assess to which extent absorption and renucleation would play a role at the larger scale. The contacts are here characterized by their initial atomic scale roughness for which a simple, novel de?nition is introduced. Results show for the ?rst time that roughness controls dislocation nucleation from the contact. This is true for both dislocation-free crystals and for crystals containing one or more dislocations before application of contact loading. In dislocation-free crystals nuc