Atomic-scale simulation of defect cluster formation in high-energy displacement cascades in zirconium

Roman E. Voskoboinikov, Yuri N. Osetsky, David J. Bacon

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

15 Scopus citations

Abstract

A systematic study of damage in high-energy cascades in Zr with primary knock-on-atom (PICA) energy up to 25 keV has been carried out by molecular dynamics (MD) over a temperature range from 100-600 K. The high number of simulations for each condition of temperature and energy has revealed the wide variety of defect clusters that can be created in cascades. Mobile or sessile, two-dimensional (2D) or three-dimensional (3D) clusters of both vacancy and interstitial type can be formed. The population statistics of clusters of each type and the fraction of vacancies and self-interstitial atoms (SIA) in clusters, were obtained, and their dependence on the temperature and PICA energy were investigated. Both vacancy and SIA clusters can be mobile. However, depending on their type, self-interstitial clusters exhibit one-dimensional, planar, or three-dimensional motions, whereas vacancy clusters of only one type can glide in one dimension only. We have also performed separate MD simulations of some SIA and vacancy clusters to study their thermal stability and possible transformations.

Original languageEnglish
Title of host publicationEffects of Radiation on Materials
Subtitle of host publication22nd Symposium
PublisherAmerican Society for Testing and Materials
Pages299-313
Number of pages15
ISBN (Print)0803134010, 9780803134010
StatePublished - 2006
Event22nd Symposium on Effects of Radiation on Materials - Boston, MA, United States
Duration: Jun 8 2004Jun 10 2004

Publication series

NameASTM Special Technical Publication
Volume1475 STP
ISSN (Print)0066-0558

Conference

Conference22nd Symposium on Effects of Radiation on Materials
Country/TerritoryUnited States
CityBoston, MA
Period06/8/0406/10/04

Keywords

  • Computer simulation
  • Dislocation loop
  • Displacement cascade
  • Point defect cluster
  • Radiation damage

Fingerprint

Dive into the research topics of 'Atomic-scale simulation of defect cluster formation in high-energy displacement cascades in zirconium'. Together they form a unique fingerprint.

Cite this