Molecular dynamics study of the threshold displacement energy in vanadium

L. A. Zepeda-Ruiz, S. Han, D. J. Srolovitz, Roberto Car, B. D. Wirth

Research output: Contribution to journalArticle

25 Scopus citations

Abstract

The threshold displacement energy (TDE) is calculated for vanadium as a function of temperature and orientation by molecular dynamics simulations. The TDE varies from 13 to 51 eV, depending on orientation and is nearly temperature independent between 100 and 900 K. The lowest TDE is in the 〈100〉 direction. We characterize the defects associated with the displacement simulations and found that they consist of vacancies and 〈111〉-split dumbbells.

Original languageEnglish (US)
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume67
Issue number13
DOIs
StatePublished - Apr 28 2003

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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