Efficient generation of non-cubic stochastic periodic bicontinuous nanoporous structures

Abstract

A direct method is proposed for the generation of 3D stochastic bicontinuous microstructures on general periodic parallelepiped cells, providing flexibility in the design of atomistic nanoporous simulation models. The method combines the ideas of Cahn with a modified Fibonacci grid to ensure the generation of a stochastic structure, while strictly enforcing periodicity in a flexibly defined parallelepiped cell. To validate the method, the topology of three parallelepiped cells is evaluated: cubic, rectangular prism, with different edge lengths, and general parallelepiped, with different edge lengths and angles. Results show consistent ligament size distribution among the different microstructures. The Mean and Gaussian curvatures for all systems calculated at different relative densities agree well with their theoretical values. The scaled genus density for relative density ranging from 25% to 55% is in good agreement with experimental values and data from molecular dynamics and phase field methods. The proposed method offers an efficient framework for the generation of 3D stochastic periodic bicontinuous microstructures. The method is particularly convenient in the design of adjustable nanoporous models for atomistic simulations.