First principles defect energetics for simulations of silicon carbide under irradiation: kinetic mechanisms of silicon di-interstitials

Liao, Ting and Roma, Guido (2014) First principles defect energetics for simulations of silicon carbide under irradiation: kinetic mechanisms of silicon di-interstitials. Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, 327 1: 52-58. doi:10.1016/j.nimb.2013.09.044


Author Liao, Ting
Roma, Guido
Title First principles defect energetics for simulations of silicon carbide under irradiation: kinetic mechanisms of silicon di-interstitials
Journal name Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms   Check publisher's open access policy
ISSN 0168-583X
1872-9584
Publication date 2014-05-15
Year available 2014
Sub-type Article (original research)
DOI 10.1016/j.nimb.2013.09.044
Volume 327
Issue 1
Start page 52
End page 58
Total pages 7
Place of publication Amsterdam, Netherlands
Publisher Elsevier
Language eng
Abstract Understanding the modification of the properties of silicon carbide under irradiation from the very fundamental point of view of atomic bonds and electronic structure can become possible in the next few years, thanks to the effort made in the last two decades to understand point defects from first principles calculations, but also thanks to the coupling of these results with simulation tools designed to describe larger spatial (and temporal) scales. We discuss some of the missing tiles that would allow to advance in this direction, in particular the incomplete data on defect clusters, and we present some first principles results for small silicon aggregates. We examine the stability, migration and structural evolution of Si di-interstitials in SiC. A triangular configuration is found to be the most stable in cubic SiC. Relatively small energy barriers, ranging from 0.25 to 1.2 eV, are found for the transformation of Si di-interstitials through reorientations, migration, and compact to extended transitions. We discuss the source of errors affecting our calculations as well as previous published results, which are still non-negligible.
Keyword Defects
Silicon carbide
Defect clusters
First principles
Diffusion
Irradiation effects
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2015 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 6 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 6 times in Scopus Article | Citations
Google Scholar Search Google Scholar
Created: Tue, 22 Apr 2014, 10:19:37 EST by System User on behalf of Aust Institute for Bioengineering & Nanotechnology