Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published October 1986 | public
Journal Article

Liquid target generation techniques in molecular dynamics studies of sputtering

Abstract

Techniques of generating liquid targets for molecular dynamics studies of sputtering were investigated in systems consisting of 603 Cu atoms. The effects of different boundary conditions on sputtering yield, layer yield ratio, energy distribution, and polar angular distribution of ejected particles were found to be important. A box boundary condition and a semiperiodic boundary condition were considered. The box boundary conditions required the particles to experience pure reflection at the boundaries, while semiperodic boundary conditions demanded position and momentum periodicity in the two dimensions defined by the surface of the target. Sputtering from the target generated with a box boundary condition resulted in a 60% higher total yield, a slightly higher first layer yield ratio, a 60% lower surface binding energy, and a sharper polar angular distribution than from the target generated under a semiperodic boundary condition at the same temperature. Since the results obtained with the semiperiodic boundary conditions are in better agreement with experimental sputtering results, we have concluded that the semiperiodic boundary conditions produces a target that better represents the free surface of real liquid systems.

Additional Information

© 1986 Elsevier Science Publishers B.V. Received 15 November 1985 and in revised form 20 March 1986. Supported in part by the National Science Foundation [DMR83-06541 and DMR84-21119 (Caltech) and DMR83-06548 (CSUF)], the Alexander von Humboldt Foundation, and Schlumberger-Doll Research. We wish to thank Professor Don L. Harrison Jr and Dr. Peter K. Haff for many helpful discussions during the course of this work. The support of the staffs of the California State University Data Center and the California State University, Fullerton Computer Center is gratefully acknowledged.

Additional details

Created:
August 19, 2023
Modified:
October 18, 2023