Bond-order potential for point and extended defect simulations in tungsten

A reactive interatomic bond-order potential for bcc tungsten is presented. Special attention in the potential development was given for obtaining accurate formation and migration energies for point defects, making the potential useful in atomic scale simulations of point and extended defects. The po...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Journal of applied physics 2010-02, Vol.107 (3), p.033516-033516-7
Hauptverfasser: Ahlgren, T., Heinola, K., Juslin, N., Kuronen, A.
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:A reactive interatomic bond-order potential for bcc tungsten is presented. Special attention in the potential development was given for obtaining accurate formation and migration energies for point defects, making the potential useful in atomic scale simulations of point and extended defects. The potential was used to calculate binding energies and trapping distances for vacancies in vacancy clusters and the recombination radius for self-interstitial atom and monovacancy.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.3298466