Thin-film growth by sputter deposition is a manufacturing process that is well
suited for study by particle simulation methods. The authors report on the
development of a high performance, parallel, molecular-dynamics software package
that simulates atomic metal systems under sputter deposition conditions. The
package combines advanced techniques for parallel molecular dynamics with
specialized schemes for the simulation of sputtered atoms impinging on thin
films and substrates. The features of the package include asynchronous message
passing, dynamic load balancing, mechanisms for data caching, and efficient
memory management. For classical, semiempirical force calculations, the authors
employ a modified version of the embedded-atom method with improved efficiency.
Enhancements for the simulation of sputter deposition include an adjustable
temperature control algorithm, the detection and ray tracing of emitted
particles, and a Langevin localization procedure that restricts the dynamics
computations to regions undergoing kinetic energy transfer. The authors describe
in detail the features of the package, discuss its performance behavior, and
also present some results from sputter deposition simulations.