Stability and mobility of self-interstitial atoms and their clusters in Fe-Cr alloys: an atomic-level study

Dmitry Terentyev; Lorenzo Malerba; Peter Klaver; Pär Olsson; Giovanni Bonny

Stability and mobility of self-interstitial atoms and their clusters in Fe-Cr alloys: an atomic-level study

Dmitry Terentyev
, Lorenzo Malerba
, Peter Klaver
, Pär Olsson
, Giovanni Bonny

Research output › peer-review

Abstract

We used DFT calculations and a recently developed empirical potential for FeCr to study in detail the stability and mobility of single-SIA and SIA clusters in FeCr alloys of different concentrations, up to 15%Cr. We show that the presence of Cr creates local trapping configurations that can significantly reduce the mobility of single SIA and SIA clusters, thereby explaining a number of experimental observations. The obtained results provide quantitative estimates of this effect for different FeCr compositions.

Original language	English
Title of host publication	Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications
Place of Publication	LaGrange Park, IL, United States
State	Published - Apr 2007
Event	Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications - Monterey, CA Duration: 15 Apr 2007 → 19 Apr 2007

Conference

Conference	Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications
Country/Territory	United States
City	Monterey, CA
Period	2007-04-15 → 2007-04-19

Cite this

@inproceedings{daa6f517409f49008d42f4a1b7f44813,

title = "Stability and mobility of self-interstitial atoms and their clusters in Fe-Cr alloys: an atomic-level study",

abstract = "We used DFT calculations and a recently developed empirical potential for FeCr to study in detail the stability and mobility of single-SIA and SIA clusters in FeCr alloys of different concentrations, up to 15\%Cr. We show that the presence of Cr creates local trapping configurations that can significantly reduce the mobility of single SIA and SIA clusters, thereby explaining a number of experimental observations. The obtained results provide quantitative estimates of this effect for different FeCr compositions.",

keywords = "Fe-Cr alloys, self-interstitials, interstitial clusters, mobility, atomistic computer simulation",

author = "Dmitry Terentyev and Lorenzo Malerba and Peter Klaver and P{\"a}r Olsson and Giovanni Bonny",

note = "Score = 1; Joint International Topical Meeting on Mathematics \& Computation and Supercomputing in Nuclear Applications ; Conference date: 15-04-2007 Through 19-04-2007",

year = "2007",

month = apr,

language = "English",

booktitle = "Joint International Topical Meeting on Mathematics \& Computation and Supercomputing in Nuclear Applications",

}

Terentyev, D , Malerba, L, Klaver, P, Olsson, P & Bonny, G 2007, Stability and mobility of self-interstitial atoms and their clusters in Fe-Cr alloys: an atomic-level study. in Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications. LaGrange Park, IL, United States, Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications, Monterey, CA, United States, 2007-04-15.

TY - GEN

T1 - Stability and mobility of self-interstitial atoms and their clusters in Fe-Cr alloys: an atomic-level study

AU - Terentyev, Dmitry

AU - Malerba, Lorenzo

AU - Klaver, Peter

AU - Olsson, Pär

A2 - Bonny, Giovanni

N1 - Score = 1

PY - 2007/4

Y1 - 2007/4

N2 - We used DFT calculations and a recently developed empirical potential for FeCr to study in detail the stability and mobility of single-SIA and SIA clusters in FeCr alloys of different concentrations, up to 15%Cr. We show that the presence of Cr creates local trapping configurations that can significantly reduce the mobility of single SIA and SIA clusters, thereby explaining a number of experimental observations. The obtained results provide quantitative estimates of this effect for different FeCr compositions.

AB - We used DFT calculations and a recently developed empirical potential for FeCr to study in detail the stability and mobility of single-SIA and SIA clusters in FeCr alloys of different concentrations, up to 15%Cr. We show that the presence of Cr creates local trapping configurations that can significantly reduce the mobility of single SIA and SIA clusters, thereby explaining a number of experimental observations. The obtained results provide quantitative estimates of this effect for different FeCr compositions.

KW - Fe-Cr alloys

KW - self-interstitials

KW - interstitial clusters

KW - mobility

KW - atomistic computer simulation

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_83819

UR - http://knowledgecentre.sckcen.be/so2/bibref/4513

M3 - In-proceedings paper

BT - Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications

CY - LaGrange Park, IL, United States

T2 - Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications

Y2 - 15 April 2007 through 19 April 2007

ER -