New statistical boundary conditions for argon–tungsten interactions

In this study, scattering processes of argon beam impinging on tungsten surface are investigated numerically by applying molecular dynamics (MD) simulations. Energy transfer, momentum change, and scattering processes of argon gas atoms from W(1 1 0) surface are discussed. A new model of argon–tungsten (Ar–W) interaction is proposed. Based on the new proposed model, one can simplify the boundary conditions of this problem. The new boundary conditions are proved to be in line with previous experimental and theoretical results. This paper demonstrates how to proceed normalization and further conversion of the MD simulation results into boundary conditions. Application of the new proposed boundary conditions for Ar–W interactions provides a significant speedup of computations.

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► We have studied argon beam–tungsten surface scattering by molecular-dynamics method.
► We examine energy and momentum change of gas atoms over a wide range on parameters.
► Statistical analysis of parameters of scattered argon atoms was preceded.
► Limited of applicability of Maxwell's boundary conditions has been observed.
► New boundary conditions for gas–surface interaction is proposed.