FoamExplorer: Automated measurement of ligaments and voids for atomistic systems

APARICIO, EMILIANO; MILLÁN, EMMANUEL N.; RUESTES, CARLOS J.; BRINGA, EDUARDO M.

COMPUTACIONAL MATERIALS SCIENCE

Elsevier

Año: 2020 vol. 185

0927-0256

Atomistic simulations are often used to explore the mechanical and chemical properties of a variety of materialsand structures, such as nanowires, whiskers, nanospheres, nanotrusses, and nanoscale foams, among others.Properties derived from such simulations often rely on an adequate determination of certain characteristic di-mensions, which for the case of nanoporous foams include average ligament diameter and average void dia-meter. In principle, a given atomistic configuration contains all the necessary information to measure suchimportant dimensions, but they are difficult to obtain in practice. We present an automated, open-source digitalanalysis software that can be used to study three-dimensional atomistic samples, regardless of their topologicalstructure or degree of crystallinity. In this paper, we introduce a code than can systematically analyze atomisticsamples and extract quantitative information for average ligament and void sizes, together with their dis-tribution. We describe the software and test it on a set of samples, including highly symmetric topologies, and anon-symmetric nanoporous metal sample. Both crystalline and amorphous structures are measured. The code ishighly efficient and can provide void and ligament size distributions for samples with tens of millions of atoms inminutes