Based on the analysis of the state-of-the-art of freely distributed software tools for microscopic atomistic, mesoscopic kinetic and macroscopic continual modeling of radiation effects, a set of programs for multiscale computer modeling of radiation-induced changes in the structure of materials and the evolution of their surface under irradiation was identified and allocated in the SPE RESST.
Multi-Scale Modeling & Simulation (MSMS, see Figure 1) is a consistent sequential mathematical simulation of non-equilibrium evolutionary processes at different structural levels and the space-time scales of their flowing. In many of its applications, MSMS consistently identifies the relationship between the fundamental mechanisms concentrated in the elementary processes occurring at the microlevel, and the solution of applied problems concerning the description and prediction of the behavior of large macroscopic systems.
Fig. 1 – Diagram of the spatiotemporal scales of multilevel modeling and the corresponding methods and models
The software suite (see Figure 2) consists of the Sandia LAMMPS molecular dynamics simulation package, the Sandia SPPARKS kinetic Monte Carlo simulation code, and the FreeFEM++ finite element simulation software. It is integrated with the SPE RESST in-house developed codes RPT 3.1 and MICKSER for simulation of radiation transport in matter and calculations of the primary radiation damage of materials, and also provides integration with the ab initio modeling software packages NWChem and CP2K.
Fig. 2 – Diagram of the SPE RESST created software suite for multiscale modeling and simulation of the radiation impact on materials
The created software suite is supposed to be applied for the input/output data coordinated multiscale modeling of…
…radiation damage of prospective materials for new Generation IV nuclear reactors under simulation irradiation by charged particles at the NSC KIPT hosted accelerators of ions and electrons;
…corrosion and oxidation of materials under irradiation in aggressive environments;
…processes of ion implantation and ion-plasma methods of surface treatment and synthesis of new functional materials.
In 2016, the software package and the methodology for its use were worked out on the actual practical example of multiscale modeling of the processes of plasma-chemical synthesis of Graphane, an innovative functional nanomaterial based on Graphene.