Parallel particle simulations of thin-film deposition

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.