Simulation of atomic block (001) Ni for ion sputtering problems: relaxation and main parameters
https://doi.org/10.18384/2949-5067-2025-2-27-46
Abstract
Aim is to create a molecular dynamics model of the (001) Ni atomic block that can be used to study sputtering.
Methodology. The molecular dynamics method, the Box-Muller method to generate random numbers from normal distribution, the embedded atom method, the Fletcher-Reeves conjugate gradient method, the parabola approximation and the golden section methods to find the minimum of a function, and the Velocity Verlet method are used.
Results. A program for molecular dynamics modeling with preliminary relaxation of the atomic block has been created. The lattice constant and surface binding energy were calculated for blocks of different sizes. The correctness of the model has been shown.
Research implications. The results can be used by other researchers in developing similar models. In addition, the model created in the work will be used in practice in our future works to study the ejection of atoms during sputtering from the (001) Ni face.
Keywords
molecular dynamics,
system relaxation,
conjugate gradient method,
many-body potential,
lattice constant,
surface binding energy
Supporting agencies: The research is carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University. The author is grateful to Associate Professor V. N. Samoilov for useful advices and discussion.
About the Author
A. I. Musin
https://istina.msu.ru/profile/fgir
Moscow State University of Technology “STANKIN”; Vyatka State University
Russian Federation
Moscow State University of Technology “STANKIN”; Vyatka State University
Russian Federation
Artem I. Musin – Cand. Sci. (Phys.-Math.), Assoc. Prof., Department of Physics; Assoc. Prof., Department of Physics and Teaching Physics
Moscow
Kirov
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