Systematic calculation of threshold displacement energies: Case study in rutile
Access Status
Authors
Date
2012Type
Metadata
Show full item recordCitation
Source Title
ISSN
Collection
Abstract
A generalized and systematic method of calculating threshold displacement energies (Ed ) using molecular dynamics simulations has been developed and applied to rutile TiO2. Statistically representative results have been achieved through fine sampling of impact energy and trajectory for each atomic species. Each impact trajectory is drawn from a uniform distribution of points on a unit sphere, along which, primary knock-on atoms (PKAs) with kinetic energies in the range of 20–200 eV were introduced into lattices equilibrated to 300 K. Various definitions of Ed are explored, with values presented as probabilities of defect formation. Results for the Ti PKA agree well with experimental data with a value of Ed at around 69 eV. Simulations of O PKAs contrast greatly with Ti PKAs, with displacements occurring at significantly lower energies, resulting in an O value of Ed at 19 eV. Analysis shows that replacement chains on the O sublattice are a common feature and play a significantrole in governing defect formation in rutile.
Related items
Showing items related by title, author, creator and subject.
-
Rustandi, Ferry (2009)Increasing energy consumption in Australian transport sector, rapidly depleting amount of Australian oil reserves, and the environmental concerns that arise from the associated greenhouse gas emissions produced by the ...
-
Strazzeri, Vittoria; Tiwari, Reena (2023)Net-zero energy buildings (NZEBs) are defined as highly performing buildings with minimal energy demand, which is often balanced by on-site renewable energy production. NZEBs are integrated within many national energy ...
-
Karol, Elizabeth (2003)This thesis seeks to address energy efficient design in a temperate climate in typical small, medium density housing, particularly in housing for the aged. The connections between energy efficient design and small, medium ...