Regular Article

Nickel coated carbon nanotubes in aluminum matrix composites: a multiscale simulation study^★

¹ WW8-Materials Simulation, Department of Materials Science, Friedrich-Alexander Universität Erlangen-Nürnberg, Dr. Mack Strasse 77, 90762 Fürth, Germany
² School of Materials Science and Engineering, Southwest Petroleum University, Chengdu, Sichuan, P.R. China
³ Department of Aeronautics, Imperial College London, South Kensington SW7 2AZ, London, UK
⁴ School of Mechanics and Engineering, Southwest Jiaotong University, Chengdu, Sichuan, P.R. China

^a e-mail: samaneh.nasiri@fau.de

Received: 30 April 2019
Received in final form: 17 June 2019
Published online: 26 August 2019

Abstract

In this work we use density functional theory (DFT) calculations to benchmark empirical potentials for the interaction between nickel and sp² bonded carbon nanoparticles. These potentials are then used in order to investigate how Ni decorated or coated carbon nanotubes (CNT) affect the mechanical properties of Al/CNT composites. In particular we look at the pull-out behaviour of pristine as well as Ni-decorated and Ni-coated CNT from an Al matrix. Our result shows that Ni coating may produce an extended interface (“interphase”) where a significant amount of energy is dissipated during CNT pull-out, leading to a high pull-out force. We also demonstrate that surface decorated CNT may act as efficient nano-crystallization agents and thus provide a novel strengthening mechanism not previously discussed in the literature. We discuss our results in view of promising approaches for engineering CNT-metal interfaces such as to achieve high strength metal-CNT composites.