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Many-body embedded-atom potential for describing the energy and angular distributions of Rh atoms desorbed from ion-bombarded Rh{111}

Garrison, B. J. and Winograd, N. and Deaven, D. M. and Reimann, C. T. and Lo, D. Y. and Tombrello, T. A. and Harrison, D. E., Jr. and Shapiro, M. H. (1988) Many-body embedded-atom potential for describing the energy and angular distributions of Rh atoms desorbed from ion-bombarded Rh{111}. Physical Review B, 37 (13). pp. 7197-7204. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:GARprb88

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Abstract

In this paper, we show that many-body interactions are important for describing the energy- and angle-resolved distributions of neutral Rh atoms ejected from keV-ion-bombarded Rh{111}. We compare separate classical-dynamics simulations of the sputtering process assuming either a many-body potential or a pairwise additive potential. The many-body potential is constructed using the embedded-atom method to describe equilibrium properties of the crystal, parameters from the Molière potential to describe close encounters between energized atoms, and parameters from a Rh2 potential to aid the description of the desorption event. The most dramatic difference between the many-body potential and the pair potential is in the predicted kinetic energy distributions. The pair-potential kinetic energy distribution peaks at ∼2 eV, whereas the many-body potential predicts a broader peak at ∼4 eV, giving much better agreement with experiment. This difference between the model potentials is due to the predicted nature of the attractive interaction in the surface region through which all ejecting particles pass. Variations of the many-body-potential parameters are examined in order to ascertain their effect on the predicted energy and angular distributions. A specific set of parameters has been found which leads to excellent agreement with recent experimental trajectory measurements of desorbed Rh atoms.


Item Type:Article
Additional Information:©1988 The American Physical Society. Received 21 December 1987. The authors greatly appreciate the assistance of M. Daw, S. Foiles, and M. Baskes who provided their computer code for determining forces with the EAM potentials and some embedding functions that were used in the evaluation of the appropriateness of EAM potentials for sputtering. The financial support of the National Science Foundation, the Office of Naval Research, the Air Force Office of Scientific Research, the Foundation Research Program of the Naval Postgraduate School, the Shell Corporation, and the IBM Corporation is gratefully acknowledged. B.J.G. additionally appreciates support from the Camille and Henry Dreyfus Foundation. The Pennsylvania State University supplied a generous grant of computer time for these calculations.
Record Number:CaltechAUTHORS:GARprb88
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:GARprb88
Alternative URL:http://dx.doi.org/10.1103/PhysRevB.37.7197
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:6378
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:06 Dec 2006
Last Modified:26 Dec 2012 09:20

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