NanoMMC – Atomistic simulation of metal matrix nanocomposites

5th February 2018 - Nanocomposites


This project aims to investigate the mechanical behaviour of copper (Cu) and aluminium (Al) nanocomposites reinforced with carbon nanotubes (CNTs) using Molecular Dynamics (MD). The main interest is to assess the influence of the interface carbon-metal on the mechanical strength of the nanocomposite and to evaluate its behaviour under extreme loading (high loading rate and hysteretic behaviour for dynamic actions. Tensile and compressive loadings are applied to limit boundary conditions of CNT: (i) loading applied to the metal matrix (the embedded CNT is not loaded) and (ii) loading applied to both metal matrix and embedded CNT. The reference case (metal matrix without CNT) is also considered. Curves of energy and stress vs. strain will be determined and mechanical properties (Young’s modulus, yield stresses and strains) will be calculated.

This project aims to determine if the CNT increases the stiffness and strength of the nanocomposite (as expected). However, it may also act as an imperfection (void) to the metal matrix and decrease its ductility. Additionally, this project also reports atomic stress distributions, dislocation patterns and crystalline structures of the loaded CNT-metal matrix nanocomposite, which explain not only the failure mechanisms but also the differences between compressive and tensile behaviours, which definitely leads to anisotropic behaviour at nanoscale.



  1. Silvestre, N. Advanced Computational Nanomechanics (Book), Wiley, 2016
  2. Galhofo, D., Silvestre, N., Faria, B., Guarda, C., Monotonic and hysteretic in-plane behaviour of graphene through an atomistic FE model, Composites Part B: Engineering, 2019, 156, pp. 310-318
  3. Faria, B., Guarda, C., Silvestre, N., Lopes, J.N.C., Galhofo, D. Strength and failure mechanisms of cnt-reinforced copper nanocomposite, Composites Part B: Engineering, 2018, 145, pp. 108-120
  4. Rodrigues, F.C., Silvestre, N., Deus, A.M. Nonlinear mechanical behaviour of γ-graphyne through an atomistic finite element model, Computational Materials Science, 2017, 134, pp. 171-183
  5. Faria, B., Silvestre, N., Lopes, J.N.C. Mechanical behaviour of carbon nanotubes under combined twisting-bending, Mechanics Research Communications, 2016, 73, pp. 19-24
  6. Couto, R., Silvestre, N. Finite Element Modelling and Mechanical Characterization of Graphyne, Journal of Nanomaterials, 2016, 2016,7487049
  7. Silvestre, N., Faria, B., Canongia Lopes, J.N. Compressive behavior of CNT-reinforced aluminum composites using molecular dynamics, Composites Science and Technology, 2014, 90, pp. 16-24
  8. Tserpes, K.I., Silvestre, N. Modeling of Carbon Nanotubes, Graphene and their Composites, Springer Series in Materials Science, 2014, 188.
  9. Faria, B., Silvestre, N., Canongia Lopes, J.N. Tension-twisting dependent kinematics of chiral CNTs, Composites Science and Technology, 2013, 74, pp. 211-220
  10. Faria, B., Silvestre, N., Canongia Lopes, J.N. Induced anisotropy of chiral carbon nanotubes under combined tension-twisting, Mechanics of Materials, 2013, 58, pp. 97-109


Contact Person

Nuno Silvestre