A modified version of the MDRANGE software for calculations in nuclear material physics

Computer simulation is an important component of scientific research in the field of radiation physics and materials science. Simulation makes it possible to preliminarily evaluate the results of planned nuclear physics experiments. It is important for study of material’s properties, for estimation of radiation resistance of materials, and for research in the field of nanotechnology.
There are a lot of programs and tools which allow us to model the interaction of particles with matter. Each software has its area of usage as well as restrictions. The MDRANGE [1] program is software that allows us to simulate the passage of ions through a substance using the molecular dynamics method. We modified the existing version of certain program’s modules to get new features. The modified version [2] of the MDRANGE code allows us to get the following information about backscattered ions:
1. The relative number of backscattered ions normalized per 1 primary ion.
2. Energy spectra of backscattered ions.
3. Complete 3D trajectory of each backscattered ion.
4. The value of the maximum penetration depth into the matter for backscattered ions.
5. Components of the velocity vector for each segment of the trajectory of backscattered ions.
6. The contribution of various components of the total value of deposited energy, i.e., nuclear deposited energy and electronic deposited energy, for backscattered ions.
Further processing of the data allows us to obtain various levels of detail in the results. The modified version of the MDRANGE program is adapted to work using the Triton [3] HighPerformance Computing (HPC) cluster in a parallel mode. Considering the features of tasks running
on the Triton HPC cluster using a job queue, some functions for calculating the initial seed of the random number generator were modified. Some scripts that we implemented in Python were used to check the uniqueness of the calculated data on ion trajectories and spectra, etc., as well as to process
the results. The results of using the modified version of the MDRANGE code are presented in the report. This additional functionality of the code can be useful in material science research.
[1] K. Nordlund, Comput. Mater. Sci. 3, 448 (1995).
[2] https://github.com/TetianaMalykhina/MDRANGE4_for_Triton
[3] Triton cluster https://scicomp.aalto.fi/triton/