Atomic scale calculation of surface binding energies of pure metals and their alloys

Dmitri A. Terentiev; Eugeni E. Zhurkin

doi:10.1117/12.517948

10 October 2003 Atomic scale calculation of surface binding energies of pure metals and their alloys

Dmitri A. Terentiev, Eugeni E. Zhurkin

Proceedings Volume 5127, Sixth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (2003) https://doi.org/10.1117/12.517948
Event: Sixth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, 2002, St. Petersburg, Russian Federation

Abstract

Surface binding energy (Us) is a key parameter of any sputtering models as well as comtuer simulation codes (like TRIM or MARLOWE) which are based on the binary collision approximation (BCA). Nowadays, nothing is known about Us values for compound materials and for materials with impurities too. We used atomic scale modeling in frame of classical molecular dynamics (MD) method in order to calculate the surface binding energy values in pure metals, their alloys and for an impurity atom in metallic matrix. Many-body potential based on the second moment approximation of the tight binding model is incorporated into MD code and it allows us to reach realistic values of surface binding energy. Using calculated values of microscopic energetic parameters in BCA models, we can provide consistency between BCA and MD in modeling of linear sputtering phenomena.

Citation Download Citation

Dmitri A. Terentiev and Eugeni E. Zhurkin "Atomic scale calculation of surface binding energies of pure metals and their alloys", Proc. SPIE 5127, Sixth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (10 October 2003); https://doi.org/10.1117/12.517948

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