A fully molecular dynamics-based method for modeling nanoporous gold

M Guillotte and J Godet and L Pizzagalli, COMPUTATIONAL MATERIALS SCIENCE, 161, 135-142 (2019).

DOI: 10.1016/j.commatsci.2019.01.042

Models that can be used to describe nanoporous gold are often generated either by phase-field or Monte-Carlo methods. It is not ascertained that these models are closely matching experimental systems, and there is a need for other variants. Here is proposed an original approach to generate alternative models, which is solely based on molecular dynamics simulations. Structures obtained with this method are structurally characterized by determining the ligaments diameter distributions, the scaled genus densities and the interfacial shape distributions. Selected mechanical characterizations are also done by deforming the structures in tension and in compression. Structural and mechanical properties are in good agreement with experimental and theoretical published results.

Return to Publications page