Departmental Papers (CBE)

Document Type

Journal Article

Date of this Version

October 2005


An on-lattice kinetic Monte Carlo model of vacancy aggregation in crystalline silicon is parametrized using direct regression to evolution data from nonequilibrium molecular dynamics simulations. The approach bypasses the need to manually compute an energy barrier for each possible transition and leads to an excellent, robust representation of the molecular dynamics data. We show that the resulting lattice kinetic Monte Carlo model correctly captures the behavior of the real, continuous space system by properly accounting for continuous space entropic effects, which are often neglected in lattice-based models of atomistic processes. These contributions are particularly important at the high temperatures relevant to many steps in semiconductor materials processing.


Copyright American Physical Society. Reprinted from Physical Review B, Volume 72, Issue 13, Article 134102, October 2005, 10 pages.
Publisher URL:



Date Posted: 25 February 2006

This document has been peer reviewed.