Development of interatomic potential for bcc FeCrNi and its validation

Bonny, G.; Bakaev, A.; Olsson, P.; Domain, C.; Zhurkin, E. E.; Posselt, M.

Development of interatomic potential for bcc FeCrNi and its validation

Bonny, G.; Bakaev, A.; Olsson, P.; Domain, C.; Zhurkin, E. E.; Posselt, M.

Abstract

Potential:

Vac-Ni dragging possible
DFT logic substitutional configs reproduced
Most stable interstitial configs reproduced
Defect free Monte Carlo simulations:
Cr and Ni precipitate as separate fractions
Cr precipitation is independent of Ni content (<2%Ni)
Ni precipitation is enhanced by Cr

Keywords: FeCrNi alloy; interatomic potential

Vortrag (Konferenzbeitrag)
8th N-FAME Workshop on modelling and modelling-oriented experiments in Fe alloys for nuclear applications, 13.-14.06.2016, Brussels, Belgium

Permalink: https://www.hzdr.de/publications/Publ-23841