On-lattice kinetic Monte Carlo simulations of point defect aggregation in entropically influenced crystalline systems

Loading...
Thumbnail Image
Penn collection
Departmental Papers (CBE)
Degree type
Discipline
Subject
Funder
Grant number
License
Copyright date
Distributor
Related resources
Author
Dai, Jianguo
Kanter, Joshua M
Kapur, Sumeet S
Contributor
Abstract

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.

Advisor
Date Range for Data Collection (Start Date)
Date Range for Data Collection (End Date)
Digital Object Identifier
Series name and number
Publication date
2005-10-01
Journal title
Volume number
Issue number
Publisher
Publisher DOI
Journal Issue
Comments
Copyright American Physical Society. Reprinted from Physical Review B, Volume 72, Issue 13, Article 134102, October 2005, 10 pages. Publisher URL: http://dx.doi.org/10.1103/PhysRevB.72.134102
Recommended citation
Collection