Multiscale modeling of point defect interactions in Fe-Cr alloys

Title
Multiscale modeling of point defect interactions in Fe-Cr alloys
Authors
Kwan L. Wong이현지심재혁Babak SadighBrian D. Wirth
Keywords
Molecular dynamics; Ab-initio calculation; Irradiation; Fe-Cr; Point defect; Self-interstitial; Vacancy; Diffusion
Issue Date
2009-04
Publisher
JOURNAL OF NUCLEAR MATERIALS
Citation
VOL 386-388, 227-230
Abstract
Predictive performance models of ferritic/martensitic alloys in fusion neutron irradiation environments require knowledge of point defect interactions with Cr, which can be investigated by a multiscale modeling approach. Molecular dynamics simulations, using Finnis–Sinclair-type potentials, have been used to investigate the interstitial diffusion and reveal that the extremes of attractive and repulsive binding between Cr and interstitials change the characteristics of interstitial migration and the Cr-to-Fe diffusivity ratio. Ab-initio calculations have been performed to determine the vacancy–Cr interactions, and these calculations reveal complex electronic and magnetic interactions between Cr and Fe. The ab-initio values have been used to calculate the Cr-to-Fe diffusivity ratio by a vacancy mechanism using the LeClaire multi-frequency model and a kinetic lattice Monte Carlo model, both of which indicate that Cr diffuses faster than Fe. The modeling results are discussed in the context of the radiation-induced segregation of Cr at grain boundaries in BCC Fe–Cr alloys.
URI
http://pubs.kist.re.kr/handle/201004/35177
ISSN
0022-3115
Appears in Collections:
KIST Publication > Article
Files in This Item:
There are no files associated with this item.
Export
RIS (EndNote)
XLS (Excel)
XML


qrcode

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

BROWSE