CaltechAUTHORS
  A Caltech Library Service

An instantaneous inelastic energy loss algorithm for use in molecular dynamics simulations

Shapiro, M. H. and Tombrello, T. A. (1995) An instantaneous inelastic energy loss algorithm for use in molecular dynamics simulations. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 102 (1-4). pp. 277-280. ISSN 0168-583X. doi:10.1016/0168-583X(95)80154-E. https://resolver.caltech.edu/CaltechAUTHORS:20141020-155651984

Full text is not posted in this repository. Consult Related URLs below.

Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20141020-155651984

Abstract

We have developed an instantaneous inelastic energy loss algorithm for use in molecular dynamics simulations of sputtering. This algorithm uses distance-of-closest-approach (DCA) criteria to initiate inner-shell electronic excitation, and subsequent removal of the excitation energy following hard atom-atom and ion-atom collisions. The DCA criteria used in the algorithm are based on the electron promotion models of Fano and Lichten [Phys. Rev. Lett. 14 (1965) 627] and Barat and Lichten [Phys. Rev. A 6 (1972) 211]. The amount of energy removed in these hard atom-atom and ion-atom collisions is determined by the energy needed to excite one or more inner-shell electrons to the continuum. This algorithm has been used to stimulate inelastic energy loss effects for the Ar^+-Cu(100) and Ar^+-Cu(111) systems at bombarding energies between 1 keV and 5 keV. Significant reductions in sputtering yields are produced above a bombarding energy threshold of approximately 2 keV. Polar-angle distributions of atoms sputtered from the Cu(100) surface also are changed significantly by this instantaneous inelastic energy loss model.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/0168-583X(95)80154-EDOIArticle
http://www.sciencedirect.com/science/article/pii/0168583X9580154EPublisherArticle
Additional Information:© 1995 Elsevier Science B.V. Supported in part by the National Science Foundation (Grants DMR90-02532 and DMR93-12468 at CSUF and Grant DMR93-18931 at Caltech).
Funders:
Funding AgencyGrant Number
NSFDMR90-02532
NSFDMR93-12468
NSFDMR93-18931
Issue or Number:1-4
DOI:10.1016/0168-583X(95)80154-E
Record Number:CaltechAUTHORS:20141020-155651984
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20141020-155651984
Official Citation:M.H. Shapiro, T.A. Tombrello, An instantaneous inelastic energy loss algorithm for use in molecular dynamics simulations, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Volume 102, Issues 1–4, August 1995, Pages 277-280, ISSN 0168-583X, http://dx.doi.org/10.1016/0168-583X(95)80154-E. (http://www.sciencedirect.com/science/article/pii/0168583X9580154E)
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:50583
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:21 Oct 2014 00:51
Last Modified:10 Nov 2021 18:57

Repository Staff Only: item control page