Mobility of small clusters of self-interstitial atoms in dilute Fe-Cr alloy studied by means of atomistic calculations

Dmitry Terentyev; Nicolas Castin; Lorenzo Malerba

doi:10.1016/j.commatsci.2009.06.004

Mobility of small clusters of self-interstitial atoms in dilute Fe-Cr alloy studied by means of atomistic calculations

Dmitry Terentyev, Nicolas Castin, Lorenzo Malerba

Research output › peer-review

Abstract

Atomistic simulations have been used to characterize the interaction and mobility of small clusters of self-interstitial atoms (SIAs) in dilute Fe-Cr alloys. The variety of migration mechanisms for Di- and Tri-SIA clusters in the bcc Fe matrix were studied using the nudged elastic band method. The corresponding binding and migration energies for the SIA clusters interacting with isolated Cr atoms and Cr-Cr close pairs were calculated using the two-band model interatomic potential. The obtained results are discussed in the light of available experimental data for dilute Fe-Cr alloys and are compared with results obtained using ab initio calculations. (C) 2009 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	1178-1186
Journal	Computational Materials Science
Volume	46
Issue number	4
DOIs	https://doi.org/10.1016/j.commatsci.2009.06.004
State	Published - 1 Oct 2009

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Cite this

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title = "Mobility of small clusters of self-interstitial atoms in dilute Fe-Cr alloy studied by means of atomistic calculations",

abstract = "Atomistic simulations have been used to characterize the interaction and mobility of small clusters of self-interstitial atoms (SIAs) in dilute Fe-Cr alloys. The variety of migration mechanisms for Di- and Tri-SIA clusters in the bcc Fe matrix were studied using the nudged elastic band method. The corresponding binding and migration energies for the SIA clusters interacting with isolated Cr atoms and Cr-Cr close pairs were calculated using the two-band model interatomic potential. The obtained results are discussed in the light of available experimental data for dilute Fe-Cr alloys and are compared with results obtained using ab initio calculations. (C) 2009 Elsevier B.V. All rights reserved.",

keywords = "Iron, Fe-Cr, Interstitial migration, Diffusion",

author = "Dmitry Terentyev and Nicolas Castin and Lorenzo Malerba",

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T1 - Mobility of small clusters of self-interstitial atoms in dilute Fe-Cr alloy studied by means of atomistic calculations

AU - Terentyev, Dmitry

AU - Castin, Nicolas

A2 - Malerba, Lorenzo

N1 - Score = 10

PY - 2009/10/1

Y1 - 2009/10/1

N2 - Atomistic simulations have been used to characterize the interaction and mobility of small clusters of self-interstitial atoms (SIAs) in dilute Fe-Cr alloys. The variety of migration mechanisms for Di- and Tri-SIA clusters in the bcc Fe matrix were studied using the nudged elastic band method. The corresponding binding and migration energies for the SIA clusters interacting with isolated Cr atoms and Cr-Cr close pairs were calculated using the two-band model interatomic potential. The obtained results are discussed in the light of available experimental data for dilute Fe-Cr alloys and are compared with results obtained using ab initio calculations. (C) 2009 Elsevier B.V. All rights reserved.

AB - Atomistic simulations have been used to characterize the interaction and mobility of small clusters of self-interstitial atoms (SIAs) in dilute Fe-Cr alloys. The variety of migration mechanisms for Di- and Tri-SIA clusters in the bcc Fe matrix were studied using the nudged elastic band method. The corresponding binding and migration energies for the SIA clusters interacting with isolated Cr atoms and Cr-Cr close pairs were calculated using the two-band model interatomic potential. The obtained results are discussed in the light of available experimental data for dilute Fe-Cr alloys and are compared with results obtained using ab initio calculations. (C) 2009 Elsevier B.V. All rights reserved.

KW - Iron

KW - Fe-Cr

KW - Interstitial migration

KW - Diffusion

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_100839

UR - http://knowledgecentre.sckcen.be/so2/bibref/6184

U2 - 10.1016/j.commatsci.2009.06.004

DO - 10.1016/j.commatsci.2009.06.004

M3 - Article

SN - 0927-0256

VL - 46

SP - 1178

EP - 1186

JO - Computational Materials Science

JF - Computational Materials Science

IS - 4

ER -