How to use PowerMEIS 3 program for ion scattering simulation of nanostructured materials

Scientific and technological developments at the nanoscale drive a pressing, immediate demand for characterization techniques able to provide high resolution in conjunction to structural and chemical properties for samples growing in complexity. Transmission and scanning electron microscopies, X-ray diffraction, scanning tunneling and atomic force microscopies as well as medium energy ion scattering have become consolidated analytical techniques for the investigation of nanomaterials.

In the context of ion scattering, data interpretation relies heavily on computational simulation of the experiments: different input parameters are changed in order to find a proper set that generates a simulated signal matching the measured one. Such a procedure implies some requisites on the simulation tool employed. First, it must allow input parameters able to describe different, complex geometries, including, for instance, core-shell nanoparticles or periodic fin structures. Second, it should perform simulations in reasonable computational time as several input parameters may vary during optimization. It would also benefit from a user-friendly interface and worldwide access. For such purposes, we have been developing the PowerMEIS program, with a browser interface available for cloud computing. One of its main features is the comprehensive description of nanostructured materials by three-dimensional voxel matrices. In the past, we have investigated very different nanometerials using this methodology. The capability of building the simulation sample by voxel matrices was critical for data interpretation.

In this mini-course, I would like to present how to generate voxel matrices in order to simulate complex nanostructured materials using PowerMEIS 3 program. In particular, I am interested in showing how to set up the input parameters for the simulation of the experimental circumstances, including periodic and non-periodic conditions, showcasing the standard configuration of the program and its additional abilities.