New statistical boundary conditions for argon-tungsten interactions

M. S. Ozhgibesov, T. S. Leu, C. H. Cheng, A. V. Utkin

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)375-381
Number of pages7
JournalJournal of Molecular Graphics and Modelling
Volume38
DOIs
Publication statusPublished - 2012 Sep 1

All Science Journal Classification (ASJC) codes

  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Computer Graphics and Computer-Aided Design
  • Materials Chemistry

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